[lecture notes in computer science] computational science and its applications – iccsa 2013 volume...

Beniamino Murgante Sanjay MisraMaurizio Carlini Carmelo M. TorreHong-Quang Nguyen David TaniarBernady O. Apduhan Osvaldo Gervasi (Eds.)

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LNCS

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13th International ConferenceHo Chi Minh City, Vietnam, June 2013Proceedings, Part II

Computational Science and Its Applications ICCSA 2013

Lecture Notes in Computer Science 7972Commenced Publication in 1973Founding and Former Series Editors:Gerhard Goos, Juris Hartmanis, and Jan van Leeuwen

Editorial BoardDavid Hutchison

Lancaster University, UKTakeo Kanade

Carnegie Mellon University, Pittsburgh, PA, USAJosef Kittler

University of Surrey, Guildford, UKJon M. Kleinberg

Cornell University, Ithaca, NY, USAAlfred Kobsa

University of California, Irvine, CA, USAFriedemann Mattern

ETH Zurich, SwitzerlandJohn C. Mitchell

Stanford University, CA, USAMoni Naor

Weizmann Institute of Science, Rehovot, IsraelOscar Nierstrasz

University of Bern, SwitzerlandC. Pandu Rangan

Indian Institute of Technology, Madras, IndiaBernhard Steffen

TU Dortmund University, GermanyMadhu Sudan

Microsoft Research, Cambridge, MA, USADemetri Terzopoulos

University of California, Los Angeles, CA, USADoug Tygar

University of California, Berkeley, CA, USAGerhard Weikum

Max Planck Institute for Informatics, Saarbruecken, Germany

Beniamino Murgante Sanjay MisraMaurizio Carlini Carmelo M. TorreHong-Quang Nguyen David TaniarBernady O. Apduhan Osvaldo Gervasi (Eds.)

Computational Scienceand Its Applications ICCSA 201313th International ConferenceHo Chi Minh City, Vietnam, June 24-27, 2013Proceedings, Part II

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Volume EditorsBeniamino Murgante, Universit degli Studi della Basilicata, Potenza, ItalyE-mail: [email protected] Misra, Covenant University, Canaanland OTA, NigeriaE-mail: [email protected] Carlin, Universit degli Studi della Tuscia, Viterbo, ItalyE-mail: [email protected]

Carmelo M. Torre, Politecnico di Bari, ItalyE-mail: [email protected] Nguyen, Int. University VNU-HCM, Ho Chi Minh City, VietnamE-mail: [email protected] Taniar, Monash University, Clayton, VIC, AustraliaE-mail: [email protected] O. Apduhan, Kyushu Sangyo University, Fukuoka, JapanE-mail: [email protected] Gervasi, University of Perugia, ItalyE-mail: [email protected]

ISSN 0302-9743 e-ISSN 1611-3349ISBN 978-3-642-39642-7 e-ISBN 978-3-642-39643-4DOI 10.1007/978-3-642-39643-4Springer Heidelberg Dordrecht London New YorkLibrary of Congress Control Number: 2013942720CR Subject Classification (1998): C.2.4, C.2, H.4, F.2, H.3, D.2, F.1, H.5, H.2.8,K.6.5, I.3LNCS Sublibrary: SL 1 Theoretical Computer Science and General Issues Springer-Verlag Berlin Heidelberg 2013This work is subject to copyright. All rights are reserved by the Publisher, whether the whole or part ofthe material is concerned, specifically the rights of translation, reprinting, reuse of illustrations, recitation,broadcasting, reproduction on microfilms or in any other physical way, and transmission or informationstorage and retrieval, electronic adaptation, computer software, or by similar or dissimilar methodologynow known or hereafter developed. Exempted from this legal reservation are brief excerpts in connectionwith reviews or scholarly analysis or material supplied specifically for the purpose of being entered andexecuted on a computer system, for exclusive use by the purchaser of the work. Duplication of this publicationor parts thereof is permitted only under the provisions of the Copyright Law of the Publishers location,in ist current version, and permission for use must always be obtained from Springer. Permissions for usemay be obtained through RightsLink at the Copyright Clearance Center. Violations are liable to prosecutionunder the respective Copyright Law.The use of general descriptive names, registered names, trademarks, service marks, etc. in this publicationdoes not imply, even in the absence of a specific statement, that such names are exempt from the relevantprotective laws and regulations and therefore free for general use.While the advice and information in this book are believed to be true and accurate at the date of publication,neither the authors nor the editors nor the publisher can accept any legal responsibility for any errors oromissions that may be made. The publisher makes no warranty, express or implied, with respect to thematerial contained herein.

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Preface

These multiple volumes (LNCS volumes 7971, 7972, 7973, 7974, and 7975) consistof the peer-reviewed papers from the 2013 International Conference on Compu-tational Science and Its Applications (ICCSA2013) held in Ho Chi Minh City,Vietnam, during June 2427, 2013.

ICCSA 2013 was a successful event in the International Conferences on Com-putational Science and Its Applications (ICCSA) conference series, previouslyheld in Salvador, Brazil (2012), Santander, Spain (2011), Fukuoka, Japan (2010),Suwon, South Korea (2009), Perugia, Italy (2008), Kuala Lumpur, Malaysia(2007), Glasgow, UK (2006), Singapore (2005), Assisi, Italy (2004), Montreal,Canada (2003), (as ICCS) Amsterdam, The Netherlands (2002), and San Fran-cisco, USA (2001).

Computational science is a main pillar of most of the present research, in-dustrial, and commercial activities and plays a unique role in exploiting ICT in-novative technologies; the ICCSA conference series have been providing a venueto researchers and industry practitioners to discuss new ideas, to share complexproblems and their solutions, and to shape new trends in computational science.

Apart from the general track, ICCSA 2013 also included 33 special sessionsand workshops, in various areas of computational sciences, ranging from com-putational science technologies, to specic areas of computational sciences, suchas computer graphics and virtual reality. We accepted 46 papers for the generaltrack, and 202 in special sessions and workshops, with an acceptance rate of29.8%. We would like to express our appreciation to the Workshops and SpecialSessions Chairs and Co-chairs.

The success of the ICCSA conference series, in general, and ICCSA 2013,in particular, is due to the support of many people: authors, presenters, par-ticipants, keynote speakers, Workshop Chairs, Organizing Committee members,student volunteers, Program Committee members, International Liaison Chairs,and people in other various roles. We would like to thank them all. We wouldalso like to thank Springer for their continuous support in publishing ICCSAconference proceedings.

May 2013 David TaniarBeniamino MurganteHong-Quang Nguyen

Message from the General Chairs

On behalf of the ICCSA Organizing Committee it is our great pleasure to wel-come you to the proceedings of the 13th International Conference on Computa-tional Science and Its Applications (ICCSA 2013), held June 2427, 2013, in HoChi Minh City, Vietnam.

ICCSA is one of the most successful international conferences in the eldof computational sciences, and ICCSA 2013 was the 13th conference of this se-ries previously held in Salvador da Bahia, Brazil (2012), in Santander, Spain(2011), Fukuoka, Japan (2010), Suwon, Korea (2009), Perugia, Italy (2008),Kuala Lumpur, Malaysia (2007), Glasgow, UK (2006), Singapore (2005), Assisi,Italy (2004), Montreal, Canada (2003), (as ICCS) Amsterdam, The Netherlands(2002), and San Francisco, USA (2001).

The computational science community has enthusiastically embraced the suc-cessive editions of ICCSA, thus contributing to making ICCSA a focal meetingpoint for those interested in innovative, cutting-edge research about the latestand most exciting developments in the eld. It provides a major forum for re-searchers and scientists from academia, industry and government to share theirviews on many challenging research problems, and to present and discuss theirnovel ideas, research results, new applications and experience on all aspects ofcomputational science and its applications. We are grateful to all those who havecontributed to the ICCSA conference series.

For the successful organization of ICCSA 2013, an international conferenceof this size and diversity, we counted on the great support of many people andorganizations.

We would like to thank all the workshop organizers for their diligent work,which further enhanced the conference level and all reviewers for their expertiseand generous eort, which led to a very high quality event with excellent papersand presentations.

We especially recognize the contribution of the Program Committee and lo-cal Organizing Committee members for their tremendous support, the facultymembers of the School of Computer Science and Engineering and authorities ofthe International University (HCM-VNU), Vietnam, for allowing us to use thevenue and facilities to realize this highly successful event. Further, we would liketo express our gratitude to the Oce of the Naval Research, US Navy, and otherinstitutions/organizations that supported our eorts to bring the conference tofruition.

We would like to sincerely thank our keynote speakers who willingly acceptedour invitation and shared their expertise.

We also thank our publisher, Springer-Verlag, for accepting to publish theproceedings and for their kind assistance and cooperation during the editingprocess.

VIII Message from the General Chairs

Finally, we thank all authors for their submissions and all conference atten-dees for making ICCSA 2013 truly an excellent forum on computational science,facilitating an exchange of ideas, fostering new collaborations and shaping thefuture of this exciting eld.

We thank you all for participating in ICCSA 2013, and hope that you ndthe proceedings stimulating and interesting for your research and professionalactivities.

Osvaldo GervasiBernady O. ApduhanDuc Cuong Nguyen

Organization

ICCSA 2013 was organized by The Ho Chi Minh City International University(Vietnam), University of Perugia (Italy), University of Basilicata (Italy), MonashUniversity (Australia), and Kyushu Sangyo University (Japan).

Honorary General Chairs

Phong Thanh Ho International University (VNU-HCM),Vietnam

Antonio Lagana` University of Perugia, ItalyNorio Shiratori Tohoku University, JapanKenneth C.J. Tan Qontix, UK

General Chairs

Osvaldo Gervasi University of Perugia, ItalyBernady O. Apduhan Kyushu Sangyo University, JapanDuc Cuong Nguyen International University (VNU-HCM),

Vietnam

Program Committee Chairs

David Taniar Monash University, AustraliaBeniamino Murgante University of Basilicata, ItalyHong-Quang Nguyen International University (VNU-HCM),

Vietnam

Workshop and Session Organizing Chair

Beniamino Murgante University of Basilicata, Italy

Local Organizing Committee

Hong Quang Nguyen International University (VNU-HCM),Vietnam (Chair)

Bao Ngoc Phan International University (VNU-HCM),Vietnam

X Organization

Van Hoang International University (VNU-HCM),Vietnam

Ly Le International University (VNU-HCM),Vietnam

International Liaison Chairs

Jemal Abawajy Deakin University, AustraliaAna Carla P. Bitencourt Universidade Federal do Reconcavo da Bahia,

BrazilClaudia Bauzer Medeiros University of Campinas, BrazilAlfredo Cuzzocrea ICAR-CNR and University of Calabria, ItalyMarina L. Gavrilova University of Calgary, CanadaRobert C.H. Hsu Chung Hua University, TaiwanAndres Iglesias University of Cantabria, SpainTai-Hoon Kim Hannam University, KoreaSanjay Misra University of Minna, NigeriaTakashi Naka Kyushu Sangyo University, JapanAna Maria A.C. Rocha University of Minho, PortugalRafael D.C. Santos National Institute for Space Research, Brazil

Workshop Organizers

Advances in Web-Based Learning (AWBL 2013)

Mustafa Murat Inceoglu Ege University, Turkey

Big Data: Management, Analysis, and Applications (Big-Data 2013)

Wenny Rahayu La Trobe University, Australia

Bio-inspired Computing and Applications (BIOCA 2013)

Nadia Nedjah State University of Rio de Janeiro, BrazilLuiza de Macedo Mourell State University of Rio de Janeiro, Brazil

Computational and Applied Mathematics (CAM 2013)

Ana Maria Rocha University of Minho, PortugalMaria Irene Falcao University of Minho, Portugal

Computer-Aided Modeling, Simulation, and Analysis(CAMSA 2013)

Jie Shen University of Michigan, USAYanhui Wang Beijing Jiaotong University, ChinaHao Chen Shanghai University of Engineering Science,

China

Organization XI

Computer Algebra Systems and Their Applications (CASA 2013)

Andres Iglesias University of Cantabria, SpainAkemi Galvez University of Cantabria, Spain

Computational Geometry and Applications (CGA 2013)

Marina L. Gavrilova University of Calgary, CanadaHan Ming Huang Guangxi Normal University, China

Chemistry and Materials Sciences and Technologies (CMST 2013)

Antonio Lagana` University of Perugia, Italy

Cities, Technologies and Planning (CTP 2013)

Giuseppe Borruso University of Trieste, ItalyBeniamino Murgante University of Basilicata, Italy

Computational Tools and Techniques for Citizen Science andScientific Outreach (CTTCS 2013)

Rafael Santos National Institute for Space Research, BrazilJordan Raddickand Johns Hopkins University, USAAni Thakar Johns Hopkins University, USA

Econometrics and Multidimensional Evaluation in the UrbanEnvironment (EMEUE 2013)

Carmelo M. Torre Polytechnic of Bari, ItalyMaria Cerreta Universita` Federico II of Naples, ItalyPaola Perchinunno University of Bari, Italy

Energy and Environment - Scientific, Engineering and ComputationalAspects of Renewable Energy Sources, Energy Saving and Recyclingof Waste Materials (ENEENV 2013)

Maurizio Carlini University of Viterbo, ItalyCarlo Cattani University of Salerno, Italy

Future Computing Systems, Technologies, and Applications(FISTA 2013)

Bernady O. Apduhan Kyushu Sangyo University, JapanRafael Santos National Institute for Space Research, BrazilJianhua Ma Hosei University, JapanQun Jin Waseda University, Japan

XII Organization

Geographical Analysis, Urban Modeling, Spatial Statistics(GEOG-AN-MOD 2013)

Giuseppe Borruso University of Trieste, ItalyBeniamino Murgante University of Basilicata, ItalyHartmut Asche University of Potsdam, Germany

International Workshop on Biomathematics, Bioinformatics andBiostatistics (IBBB 2013)

Unal Ufuktepe Izmir University of Economics, TurkeyAndres Iglesias University of Cantabria, Spain

International Workshop on Agricultural and EnvironmentalInformation and Decision Support Systems (IAEIDSS 2013)

Sandro Bimonte IRSTEA, FranceAndr Miralles IRSTEA, FranceFranois Pinet IRSTEA, FranceFrederic Flouvat University of New Caledonia, New Caledonia

International Workshop on Collective Evolutionary Systems(IWCES 2013)

Alfredo Milani University of Perugia, ItalyClement Leung Hong Kong Baptist University, Hong Kong

Mobile Communications (MC 2013)

Hyunseung Choo Sungkyunkwan University, Korea

Mobile Computing, Sensing, and Actuation for Cyber PhysicalSystems (MSA4CPS 2013)

Moonseong Kim Korean Intellectual Property Oce, KoreaSaad Qaisar NUST School of Electrical Engineering and

Computer Science, Pakistan

Mining Social Media (MSM 2013)

Robert M. Patton Oak Ridge National Laboratory, USAChad A. Steed Oak Ridge National Laboratory, USADavid R. Resseguie Oak Ridge National Laboratory, USARobert M. Patton Oak Ridge National Laboratory, USA

Organization XIII

Parallel and Mobile Computing in Future Networks(PMCFUN 2013)

Al-Sakib Khan Pathan International Islamic University Malaysia,Malaysia

Quantum Mechanics: Computational Strategies and Applications(QMCSA 2013)

Mirco Ragni Universidad Federal de Bahia, BrazilVincenzo Aquilanti University of Perugia, ItalyAna Carla Peixoto Bitencourt Universidade Federal do Reconcavo da Bahia,

BrazilRoger Anderson University of California, USAFrederico Vasconcellos

Prudente Universidad Federal de Bahia, Brazil

Remote Sensing Data Analysis, Modeling, Interpretation andApplications: From a Global View to a Local Analysis (RS 2013)

Rosa Lasaponara Institute of Methodologies for EnvironmentalAnalysis - National Research Council, Italy

Nicola Masini Archaeological and Monumental HeritageInstitute - National Research Council, Italy

Soft Computing for Knowledge Discovery in Databases(SCKDD 2013)

Tutut Herawan Universitas Ahmad Dahlan, Indonesia

Software Engineering Processes and Applications (SEPA 2013)

Sanjay Misra Covenant University, Nigeria

Spatial Data Structures and Algorithms for Geoinformatics(SDSAG 2013)

Farid Karimipour University of Tehran, Iran andVienna University of Technology, Austria

Software Quality (SQ 2013)


Security and Privacy in Computational Sciences (SPCS 2013)

Arijit Ukil Tata Consultancy Services, India

XIV Organization

Technical Session on Computer Graphics and Geometric Modeling(TSCG 2013)

Andres Iglesias University of Cantabria, Spain

Tools and Techniques in Software Development Processes(TTSDP 2013)


Virtual Reality and Its Applications (VRA 2013)

Osvaldo Gervasi University of Perugia, ItalyLucio Depaolis University of Salento, Italy

Wireless and Ad-Hoc Networking (WADNet 2013)

Jongchan Lee Kunsan National University, KoreaSangjoon Park Kunsan National University, Korea

Warehousing and OLAPing Complex, Spatial and Spatio-TemporalData (WOCD 2013)

Alfredo Cuzzocrea Istituto di Calcolo e Reti ad Alte Prestazioni -National Research Council, Italy andUniversity of Calabria, Italy

Program Committee

Jemal Abawajy Deakin University, AustraliaKenny Adamson University of Ulster, UKFilipe Alvelos University of Minho, PortugalHartmut Asche University of Potsdam, GermanyMd. Abul Kalam Azad University of Minho, PortugalAssis Azevedo University of Minho, PortugalMichela Bertolotto University College Dublin, IrelandSandro Bimonte CEMAGREF, TSCF, FranceRod Blais University of Calgary, CanadaIvan Blecic University of Sassari, ItalyGiuseppe Borruso University of Trieste, ItalyYves Caniou Lyon University, FranceJose A. Cardoso e Cunha Universidade Nova de Lisboa, PortugalCarlo Cattani University of Salerno, ItalyMete Celik Erciyes University, TurkeyAlexander Chemeris National Technical University of Ukraine

KPI, UkraineMin Young Chung Sungkyunkwan University, KoreaGilberto Corso Pereira Federal University of Bahia, BrazilM. Fernanda Costa University of Minho, Portugal

Organization XV

Frank Devai London South Bank University, UKRodolphe Devillers Memorial University of Newfoundland, CanadaPrabu Dorairaj NetApp, India/USAM. Irene Falcao University of Minho, PortugalCherry Liu Fang U.S. DOE Ames Laboratory, USAEdite M.G.P. Fernandes University of Minho, PortugalJose-Jesus Fernandez National Centre for Biotechnology, CSIS, SpainRosario Fernandes University of Minho, PortugalMaria Celia Furtado Rocha PRODEBPosCultura/UFBA, BrazilAkemi Galvez University of Cantabria, SpainMarina Gavrilova University of Calgary, CanadaJerome Gensel LSR-IMAG, FranceMaria Giaoutzi National Technical University, Athens, GreeceAlex Hagen-Zanker University of Cambridge, UKMalgorzata Hanzl Technical University of Lodz, PolandShanmugasundaram

Hariharan B.S. Abdur Rahman University, IndiaFermin Huarte University of Barcelona, SpainAndres Iglesias University of Cantabria, SpainFarid Karimipour Vienna University of Technology, AustriaAntonio Lagana` University of Perugia, ItalyRosa Lasaponara National Research Council, ItalyJongchan Lee Kunsan National University, KoreaGang Li Deakin University, AustraliaFang Liu AMES Laboratories, USAXin Liu University of Calgary, CanadaSavino Longo University of Bari, ItalyHelmuth Malonek University of Aveiro, PortugalErnesto Marcheggiani Katholieke Universiteit Leuven, BelgiumAntonino Marvuglia Research Centre Henri Tudor, LuxembourgNicola Masini National Research Council, ItalyAlfredo Milani University of Perugia, ItalyFernando Miranda University of Minho, PortugalSanjay Misra Federal University of Technology Minna,

NigeriaGiuseppe Modica University of Reggio Calabria, ItalyJose Luis Montana University of Cantabria, SpainBelen Palop Universidad de Valladolid, SpainEric Pardede La Trobe University, AustraliaKwangjin Park Wonkwang University, KoreaAna Isabel Pereira Polytechnic Institute of Braganca, PortugalMaurizio Pollino Italian National Agency for New

Technologies, Energy and SustainableEconomic Development, Italy

Alenka Poplin University of Hamburg, GermanyDavid C. Prosperi Florida Atlantic University, USA

XVI Organization

Wenny Rahayu La Trobe University, AustraliaJerzy Respondek Silesian University of Technology, PolandAna Maria A.C. Rocha University of Minho, PortugalHumberto Rocha INESC-Coimbra, PortugalAlexey Rodionov Institute of Computational Mathematics and

Mathematical Geophysics, RussiaCristina S. Rodrigues University of Minho, PortugalHaiduke Saraan The Pennsylvania State University, USARicardo Severino University of Minho, PortugalJie Shen University of Michigan, USAQi Shi Liverpool John Moores University, UKDale Shires U.S. Army Research Laboratory, USAAna Paula Teixeira University of Tras-os-Montes and Alto Douro,

PortugalSenhorinha Teixeira University of Minho, PortugalGraca Tomaz University of Aveiro, PortugalCarmelo Torre Polytechnic of Bari, ItalyJavier Martinez Torres Centro Universitario de la Defensa Zaragoza,

SpainGiuseppe A. Truno University of Sassari, ItalyUnal Ufuktepe Izmir University of Economics, TurkeyMario Valle Swiss National Supercomputing Centre,

SwitzerlandPablo Vanegas University of Cuenca, EquadorPaulo Vasconcelos University of Porto, PortugalPiero Giorgio Verdini INFN Pisa and CERN, ItalyMarco Vizzari University of Perugia, ItalyKrzysztof Walkowiak Wroclaw University of Technology, PolandRobert Weibel University of Zurich, SwitzerlandRoland Wismuller Universitat Siegen, GermanyXin-She Yang National Physical Laboratory, UKHaifeng Zhao University of California, Davis, USAKewen Zhao University of Qiongzhou, China

Additional Reviewers

Antonio Aguilar Universitat de Barcelona, SpainJose Alfonso Aguilar Caldern Universidad Autnoma de Sinaloa, MexicoVladimir Alarcon Geosystems Research Institute, Mississippi

State University, USAMargarita Alberti Universitat de Barcelona, SpainVincenzo Aquilanti University of Perugia, ItalyTakefusa Atsuko National Institute of Advanced Industrial

Science and Technology, JapanRaaele Attardi University of Napoli Federico II, Italy

Organization XVII

Sansanee Auephanwiriyakul Chiang Mai University, ThailandAssis Azevedo University of Minho, PortugalThierry Badard Universite Laval, CanadaMarco Baioletti University of Perugia, ItalyDaniele Bartoli University of Perugia, ItalyPaola Belanzoni University of Perugia, ItalyMassimiliano Bencardino University of Salerno, ItalyPriyadarshi Bhattacharya University of Calgari, CanadaMassimo Bilancia University of Bari, ItalyGabriele Bitelli University of Bologna, ItalyLetizia Bollini University of Milano Bicocca, ItalyAlessandro Bonifazi University of Bari, ItalyAtila Bostam Atilim University, TurkeyMaria Bostenaru Dan University of Bucharest, RomaniaThang H. Bui Ho Chi Minh City University of Technology,

VietnamMichele Campagna University of Cagliari, ItalyFrancesco Campobasso University of Bari, ItalyMaurizio Carlini University of Tuscia, ItalySimone Caschili University College of London, UKSonia Castellucci University of Tuscia, ItalyFilippo Celata University of Rome La Sapienza, ItalyClaudia Ceppi Polytechnic of Bari, ItalyIvan Cernusak Comenius University of Bratislava, SlovakiaMaria Cerreta University of Naples Federico II, ItalyAline Chiabai Basque Centre for Climate Change, SpainAndrea Chiancone University of Perugia, ItalyEliseo Clementini University of LAquila, ItalyAnibal Zaldivar Colado Universidad Autonoma de Sinaloa, MexicoMarco Crasso Universidad Nacional del Centro de la provincia

de Buenos Aires, ArgentinaEzio Crestaz Saipem, ItalyMaria Danese IBAM National Research Council, ItalyOlawande Daramola Covenant University, NigeriaMarcelo de Alemida Maia Universidade Federal de Uberlandia, BrazilRoberto De Lotto University of Pavia, ItalyLucio T. De Paolis University of Salento, ItalyPasquale De Toro University of Naples Federico II, ItalyHendrik Decker Universidad Politecnica de Valencia, SpainMargherita Di Leo Joint Research Centre, BelgiumAndrea Di Carlo University of Rome La Sapienza, ItalyArta Dilo University of Twente, The NetherlandsAlberto Dimeglio CERN, SwitzerlandYoung Ik Eom Sungkyunkwan University, South KoreaRogelio Estrada Universidad Autonoma de Sinaloa, MexicoStavros C. Farantos University of Crete, Greece

XVIII Organization

Rosario Fernandes University of Minho, PortugalSaviour Formosa University of Malta, MaltaErnesto Garcia Universidad del Pais Vasco, SpainNicoletta Gazzea Istituto Superiore per la Protezione e la Ricerca

Ambientale, ItalyRozaida Ghazali Universiti Tun Hussein Onn Malaysia, MalaysiaArtur Gil University of the Azores, PortugalRadha Guha Amrita University, IndiaFajriya Hakim Islamic University of Indonesia, IndonesiaMohammad Abu Hanif Chonbuk National University, South KoreaSyed Faraz Hasan Sungkyunkwan University, South KoreaTutut Herawan Universitas Ahmad Dahlan, IndonesiaChieng Hsien Hsu Chung Hua University, TaiwanNicholas Ikhu-Omoregbe Covenant University, NigeriaAmna Irum National University of Sciences and Technology

(NUST), PakistanJongpil Jeong Sungkyunkwan University, South KoreaStephane Julia Universidade Federal de Uberlandia, BrazilSpiros Kaloudis Agricultural University of Athens, GreeceMyoungAh Kang Institut Superieur dInformatique de

Modelisation et de leurs Applications,France

Moonseong Kim Korean Intellectual Property Oce,South Korea

Mihui Kim Hankyong National University, South KoreaIoannis Kozaris University of Thessaloniki, GreeceAnastasia Kurdia Smith College, USADmitry Kurtener Agrophysical Research Institute, RussiaNicolas Lachance-Bernard Institute of Technology Lausanne, SwitzerlandDipak Laha Jadavpur University, IndiaAntonio Lanorte IMAA National Research Council, ItalyViviana Lanza Regional Institute for Research, Statistics

and Training, ItalyDuc Tai Le Sungkyunkwan University, South KoreaThang Le Duc Sungkyunkwan University, South KoreaJunghoon Lee Cheju National University, South KoreaHong-Seok Lee Sungkyunkwan University, South KoreaHelmuth Malonek Universidade de Aveiro, PortugalSalvatore Manfreda University of Basilicata, ItalyNikos Manouselis Agro-Know Technologies Institute, GreeceMaria-Lluisa

Marsal-Llacuna University of Girona, Spain

Federico Martellozzo Ecole des Ponts ParisTech, FranceMarco Mastronunzio University of Trento, Italy

Organization XIX

Cristian Mateos National University of the Centerof the Buenos Aires Province, Argentina

Giovanni Mauro University of Trieste, ItalyGiovanni Millo Generali Group, ItalyFernando Miranda University of Minho, PortugalNazri MohdNawi Universiti Tun Hussein Onn Malaysia, MalaysiaDanilo Monarca University of Tuscia, ItalyAntonio Monari University of Bologna, ItalyRogerio Moraes Department of Communication and

Information Technology of Brazilian Navy,Brazil

Luiza Mourelle Universidade do Estado do Rio de Janeiro,Brazil

Andrew Nash Vienna Transport Strategies, AustriaIgnacio Nebot University of Valencia, SpainNadia Nedjah University of Rio de Janeiro, BrazilAlexandre Nery State University of Rio de Janeiro, BrazilVan Duc Nguyen Hanoi University of Science and Technology,

VietnamJose Luis Ordiales Coscia Universidad Nacional del Centro de la

Provincia de Buenos Aires, ArgentinaMichele Ottomanelli Polytechnic of Bari, ItalyPadma Polash Paul University of Calgary, CanadaFrancesca Pagliara University of Naples Federico II, ItalyMarco Painho Universidade Nova de Lisboa, PortugalDimos Pantazis Technological Educational Institution

of Athens, GreeceEnrica Papa University of Naples Federico II, ItalyJason Papathanasiou University of Macedonia, GreeceMaria Paradiso University of Sannio, ItalySooyeon Park Korea Polytechnic University, South KoreaJuan Francisco Peraza Universidad Autonoma de Sinaloa, MexicoMassimiliano Petri University of Pisa, ItalyCassio Pigozzo Universidade Federal da Bahia, BrazilFrancois Pinet National Research Institute of Science and

Technology for Environment andAgriculture, France

Stefan Porschen University of Cologne, GermanyTolga Pusatli Cankaya University, TurkeyMd. Obaidur Rahman Dhaka University of Engineering and

Technology (DUET), BangladeshSyed Muhammad Raza COMSATS University, PakistanIsabel Ribeiro University of Porto, PortugalEduard Roccatello 3DGIS srl, ItalyCristina Rodrigues University of Minho, PortugalDaniel Rodriguez University of Alcala, Spain

XX Organization

Yong-Wan Roh Korean Intellectual Property Oce,South Korea

Luiz Roncaratti Universidade de Brasilia, BrazilMarzio Rosi University of Perugia, ItalyFrancesco Rotondo Polytechnic of Bari, ItalyCatherine Roussey National Research Institute of Science and

Technology for Environment andAgriculture, France

Rafael Oliva Santos Universidad de La Habana, CubaValentino Santucci University of Perugia, ItalyDario Schirone University of Bari, ItalyMichel Schneider Institut Superieur dInformatique de

Modelisation et de leurs Applications,France

Gabriella Schoier University of Trieste, ItalyFrancesco Scorza University of Basilicata, ItalyNazha Selmaoui Universite de la Nouvelle-Caledonie,

New CaledoniaRicardo Severino University of Minho, PortugalVladimir V. Shakhov Institute of Computational Mathematics and

Mathematical Geophysics SB RAS, RussiaSungyun Shin National University Kunsan, South KoreaMinhan Shon Sungkyunkwan University, South KoreaRuchi Shukla University of Johannesburg, South AfricaLuneque Silva Jr. State University of Rio de Janeiro, BrazilV.B. Singh University of Delhi, IndiaMichel Soares Federal University of Uberlandia, BrazilChanghwan Son Sungkyunkwan University, South KoreaHenning Sten Hansen Aalborg University, DenmarkEmanuele Strano University of the West of England,

UKMadeena Sultana Jahangirnagar University, BangladeshSetsuo Takato Toho University, JapanKazuaki Tanaka Kyushu Institute of Technology, JapanXueyan Tang Nanyang Technological University, SingaporeSergio Tasso University of Perugia, ItalyLuciano Telesca IMAA National Research Council, ItalyLucia Tilio University of Basilicata, ItalyGraca Tomaz Instituto Politecnico da Guarda, PortugalMelanie Tomintz Carinthia University of Applied Sciences,

AustriaJavier Torres Universidad de Zaragoza, SpainCsaba Toth University of Calgari, CanadaHai Tran U.S. Government Accountability Oce, USAJim Treadwell Oak Ridge National Laboratory, USA

Organization XXI

Chih-Hsiao Tsai Takming University of Science and Technology,Taiwan

Devis Tuia Laboratory of Geographic InformationSystems, Switzerland

Arijit Ukil Tata Consultancy Services, IndiaPaulo Vasconcelos University of Porto, PortugalFlavio Vella University of Perugia, ItalyMauro Villarini University of Tuscia, ItalyChristine Voiron-Canicio Universite Nice Sophia Antipolis, FranceKira Vyatkina Saint Petersburg State University, RussiaJian-Da Wu National Changhua University of Education,

TaiwanToshihiro Yamauchi Okayama University, JapanIwan Tri Riyadi Yanto Universitas Ahmad Dahlan, IndonesiaSyed Shan-e-Hyder Zaidi Sungkyunkwan University, South KoreaVyacheslav Zalyubouskiy Sungkyunkwan University, South KoreaAlejandro Zunino National University of the Center of the Buenos

Aires Province, Argentina

Sponsoring Organizations

ICCSA 2013 would not have been possible without tremendous support of manyorganizations and institutions, for which all organizers and participants of ICCSA2013 express their sincere gratitude:

Ho CHi Minh City International University, Vietnam(http://www.hcmiu.edu.vn/HomePage.aspx)

University of Perugia, Italy(http://www.unipg.it)

Monash University, Australia(http://monash.edu)

Kyushu Sangyo University, Japan(www.kyusan-u.ac.jp)

University of Basilicata, Italy (http://www.unibas.it)

The Oce of Naval Research, USA(http://www.onr.navy.mil/Science-technology/onr-global.aspx)

ICCSA 2013 Invited Speakers

Dharma AgrawalUniversity of Cincinnati, USA

Manfred M. FisherVienna University of Economics and Business, Austria

Wenny RahayuLa Trobe University, Australia

Selecting LTE and Wireless Mesh Networks

for Indoor/Outdoor Applications

Dharma Agrawal

School of Computing Sciences and Informatics, University of Cincinnati, USA

[email protected]

Abstract. The smart phone usage and multimedia devices have beenincreasing yearly and predictions indicate drastic increase in the upcom-ing years. Recently, various wireless technologies have been introduced toadd exibility to these gadgets. As data plans oered by the network ser-vice providers are expensive, users are inclined to utilize freely accessibleand commonly available Wi-Fi networks indoors.

LTE (Long Term Evolution) has been a topic of discussion in providinghigh data rates outdoors and various service providers are planning to rollout LTE networks all over the world. The objective of this presentation isto compare usefulness of these two leading wireless schemes based on LTEand Wireless Mesh Networks (WMN) and bring forward their advantagesfor indoor and outdoor environments. We also investigate to see if ahybrid LTE-WMN network may be feasible. Both these networks areheterogeneous in nature, employ cognitive approach and support multihop communication. The main motivation behind this work is to utilizesimilarities in these networks, explore their capability of oering highdata rates and generally have large coverage areas.

In this work, we compare both these networks in terms of their datarates, range, cost, throughput, and power consumption. We also compare802.11n based WMN with Femto cell in an indoor coverage scenario,while for outdoors; 802.16 based WMN is compared with LTE. The mainobjective is to help users select a network that could provide enhancedperformance in a cost eective manner.

More information can be found at http://www.iccsa.org/invited-speakers

Neoclassical Growth Theory, Regions

and Spatial Externalities

Manfred M. Fisher

Vienna University of Economics and Business, [email protected]

Abstract. The presentation considers the standard neoclassical growthmodel in a Mankiw-Romer-Weil world with externalities across regions.

The reduced form of this theoretical model and its associated em-pirical model lead to a spatial Durbin model, and this model providesvery rich own- and cross-partial derivatives that quantify the magnitudeof direct and indirect (spillover or externalities) eects that arise fromchanges in regions characteristics (human and physical capital invest-ment or population growth rates) at the outset in the theoretical model.

A logical consequence of the simple dependence on a small numberof nearby regions in the initial theoretical specication leads to a nal-form model outcome where changes in a single region can potentiallyimpact all other regions. This is perhaps surprising, but of course wemust temper this result by noting that there is a decay of inuence aswe move to more distant or less connected regions.

Using the scalar summary impact measures introduced by LeSage andPace (2009) we can quantify and summarize the complicated set of non-linear impacts that fall on all regions as a result of changes in the physicaland human capital in any region. We can decompose these impacts intodirect and indirect (or externality) eects. Data for a system of 198regions across 22 European countries over the period 1995 to 2004 areused to test the predictions of the model and to draw inferences regardingthe magnitude of regional output responses to changes in physical andhuman capital endowments.

The results reveal that technological interdependence among regionsworks through physical capital externalities crossing regional borders.


Global Spatial-Temporal Data Integration

to Support Collaborative Decision Making

Wenny Rahayu

La Trobe University, Australia

[email protected]

Abstract. There has been a huge eort in the recent years to estab-lish a standard vocabulary and data representation for the areas wherea collaborative decision support is required. The development of globalstandards for data interchange in time critical domains such as air traccontrol, transportation systems, and medical informatics, have enabledthe general industry in these areas to move into a more data-centricoperations and services. The main aim of the standards is to supportintegration and collaborative decision support systems that are opera-tionally driven by the underlying data.

The problem that impedes rapid and correct decision-making is thatinformation is often segregated in many dierent formats and domains,and integrating them has been recognised as one of the major prob-lems. For example, in the aviation industry, weather data given to ighten-route has dierent formats and standards from those of the airportnotication messages. The fact that messages are exchanged using dier-ent standards has been an inherent problem in data integration in manyspatial-temporal domains. The solution is to provide seamless data inte-gration so that a sequence of information can be analysed on the y.

Our aim is to develop an integration method for data that comesfrom dierent domains that operationally need to interact together. Weespecially focus on those domains that have temporal and spatial char-acteristics as their main properties. For example, in a ight plan fromMelbourne to Ho Chi Minh City which comprises of multiple interna-tional airspace segments, a pilot can get an integrated view of the ightroute with the weather forecast and airport notications at each segment.This is only achievable if ight route, airport notications, and weatherforecast at each segment are integrated in a spatial temporal system.

In this talk, our recent eorts in large data integration, ltering, andvisualisation will be presented. These integration eorts are often re-quired to support real-time decision making processes in emergency sit-uations, ight delays, and severe weather conditions.


Table of Contents Part II

Roto-torsional Levels for Symmetric and Asymmetric Systems:Application to HOOH and HOOD Systems . . . . . . . . . . . . . . . . . . . . . . . . . . 1

Ana Carla Peixoto Bitencourt,Frederico Vasconcellos Prudente, and Mirco Ragni

Carbon Oxides in Gas Flows and Earth and Planetary Atmospheres:State-to-State Simulations of Energy Transfer and DissociationReactions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17

Andrea Lombardi, Antonio Lagana`, Fernando Pirani,Federico Palazzetti, and Noelia Faginas Lago

Continuous and Discrete Algorithms in Quantum Chemistry:Polynomial Sets, Spin Networks and Sturmian Orbitals . . . . . . . . . . . . . . . 32

Danilo Calderini, Cecilia Coletti, Gaia Grossi, andVincenzo Aquilanti

The Screen Representation of Spin Networks: 2D Recurrence,Eigenvalue Equation for 6j Symbols, Geometric Interpretation andHamiltonian Dynamics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 46

Roger W. Anderson, Vincenzo Aquilanti,Ana Carla Peixoto Bitencourt, Dimitri Marinelli, andMirco Ragni

The Screen Representation of Spin Networks: Images of 6jSymbols and Semiclassical Features . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 60

Mirco Ragni, Robert G. Littlejohn, Ana Carla Peixoto Bitencourt,Vincenzo Aquilanti, and Roger W. Anderson

Unit Disk Cover Problem in 2D . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 73Rashmisnata Acharyya, Manjanna Basappa, and Gautam K. Das

Automated Extraction of Community Mobility Measures from GPSStream Data Using Temporal DBSCAN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 86

Sungsoon Hwang, Timothy Hanke, and Christian Evans

Optimal Arc-Spline Approximation with Detecting Straight Sections . . . 99Georg Maier, Andreas Schindler, Florian Janda, andStephan Brummer

Identifying and Structuring Skeletal Noise . . . . . . . . . . . . . . . . . . . . . . . . . . . 113Thomas Delame, Celine Roudet, and Dominique Faudot

XXXII Table of Contents Part II

GPU Integral Computations in Stochastic Geometry . . . . . . . . . . . . . . . . . 129Elise de Doncker and Rida Assaf

Integrated Random Local Similarity Approach for Facial ImageRecognition . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140

Henry H.M. Huang and Marina L. Gavrilova

A Gabor Filter-Based Approach to Leaf Vein Extraction and CultivarClassication . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150

Dominik Ludewig Michels and Gerrit Alexander Sobottka

Economical Assessment of Large-Scale Photovoltaic Plants: An ItalianCase Study . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160

Enrico Maria Mosconi, Maurizio Carlini, Sonia Castellucci,Elena Allegrini, Luca Mizzelli, and Michelangelo Arezzo di Triletti

Modelling and Experimental Validation of an Optical Fiber for SolarDevices . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 176

Maurizio Carlini and Andrea O.M. Tucci

Characterization of Biomass Emissions and Potential Reductionin Small-Scale Pellet Boiler . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 192

Daniele DellAntonia, Gianfranco Pergher, Sirio R.S. Cividino,Rino Gubiani, Massimo Cecchini, and Alvaro Marucci

Use of Hydro Generator on a Tanker Ship: A Computer-GeneratedSimulation Study . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 207

Wilfredo Yutuc

Wind Solar Hybrid Systems in Tunisia: An Optimization Protocol . . . . 220Karemt Boubaker, Andrea Colantoni, Leonardo Longo,Simone Di Giacinto, Giuseppina Menghini, and Paolo Biondi

Use of Semi-transparent Photovoltaic Films as Shadowing Systemsin Mediterranean Greenhouses . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 231

Alvaro Marucci, Danilo Monarca, Massimo Cecchini,Andrea Colantoni, Elena Allegrini, and Andrea Cappuccini

Waste Wood Biomass Arising from Pruning of Urban Green in ViterboTown: Energy Characterization and Potential Uses . . . . . . . . . . . . . . . . . . . 242

Maurizio Carlini, Sonia Castellucci, Silvia Cocchi, andAlberto Manzo

Technical-Economic Analysis of an Innovative Cogenerative Small ScaleBiomass Gasication Power Plant . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 256

Enrico Bocci, Andrea Di Carlo, Luigi Vecchione, Mauro Villarini,Marcello De Falco, and Alessandro DellEra

Table of Contents Part II XXXIII

Technical-Economic Analysis of an Innovative Small Scale SolarThermal - ORC Cogenerative System . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 271

Mauro Villarini, Enrico Bocci, Andrea Di Carlo, Danilo Sbordone,Maria Carmen Falvo, and Luigi Martirano

Mathematical Analysis of Gasication Process Using BoubakerPolynomials Expansion Scheme . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 288

Andrea Colantoni, Elena Allegrini, Fabio Recanatesi,Manuela Romagnoli, Paolo Biondi, and Karemt Boubaker

Energy-Aware Control of Home Networks . . . . . . . . . . . . . . . . . . . . . . . . . . . 299Vincenzo Suraci, Alvaro Marucci, Roberto Bedini,Letterio Zuccaro, and Andi Palo

Development of an Energy System Model in Jiangsu Regionwith MARKAL: An Analysis of the Supply Side . . . . . . . . . . . . . . . . . . . . . 312

Vincenzo Naso and Flavio Rottenberg

Photovoltaics in Italy, Mechanisms of Promotion: A Cost-BenetAnalysis of the Italian Conto Energia and Evaluationof Externalities . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 328

Marco Lucentini and Diego Di Palma

Application of Adaptive Models for the Determination of the ThermalBehaviour of a Photovoltaic Panel . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 344

Valerio Lo Brano, Giuseppina Ciulla, and Marco Beccali

The Economic Evaluation of Investments in the Energy Sector:A Model for the Optimization of the Scenario Analyses . . . . . . . . . . . . . . . 359

Gianluigi De Mare, Benedetto Manganelli, and Antonio Nestico`

A Qualitative and Quantitative Analysis on Metadata-BasedFrameworks Usage . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 375

Eduardo Guerra and Clovis Fernandes

A Flexible Model for Crosscutting Metadata-Based Frameworks . . . . . . . 391Eduardo Guerra, Eduardo Buarque, Clovis Fernandes, andFabio Silveira

Improving the Quality of Software by Quantifying the Code ChangeMetric and Predicting the Bugs . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 408

V.B. Singh and K.K. Chaturvedi

Apply Agile Method for Improving the Eciency of SoftwareDevelopment Project at VNG Company . . . . . . . . . . . . . . . . . . . . . . . . . . . . 427

Quoc Trung Pham, Anh Vu Nguyen, and Sanjay Misra

A Framework for Modular and Customizable Software Analysis . . . . . . . . 443Pedro Martins, Nuno Carvalho, Joao Paulo Fernandes,Jose Joao Almeida, and Joao Saraiva

XXXIV Table of Contents Part II

Complexity Metrics for ClassSheet Models . . . . . . . . . . . . . . . . . . . . . . . . . . 459Jacome Cunha, Joao Paulo Fernandes, Jorge Mendes, andJoao Saraiva

An Evaluation on Developers Perception of XML Schema ComplexityMetrics for Web Services . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 475

Marco Crasso, Cristian Mateos, Jose Luis Ordiales Coscia,Alejandro Zunino, and Sanjay Misra

A New Approach for Distributed Symbolic Software Testing . . . . . . . . . . . 487Nassima Aleb and Samir Kechid

Cross Project Validation for Rened Clusters Using Machine LearningTechniques . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 498

Veer Sain Dixit and Shveta Kundra Bhatia

A Methodology and Framework for Automatic Layout IndependentGUI Testing of Applications Developed in Magic xpa . . . . . . . . . . . . . . . . . 513

Daniel Fritsi, Csaba Nagy, Rudolf Ferenc, and Tibor Gyimothy

A Semi-automatic Usability Evaluation Framework . . . . . . . . . . . . . . . . . . . 529Kornel Muhi, Gabor Szoke, Lajos Jeno Fulop, Rudolf Ferenc, andAgoston Berger

Answers That Have Quality . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 543Hendrik Decker

A Service-Oriented Software Development Methodology for OutsourcedWorking Force . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 559

Ricardo Puttini, Andre Toanello, Armando Vidigal, Janaina Areal,Gabriela Alves, R. Chaim, and Claynor Mazzarolo

Automatic Test Data Generation Using a Genetic Algorithm . . . . . . . . . . 574Nassima Aleb and Samir Kechid

Genetic Algorithm for Oil Spill Automatic Detection from EnvisatSatellite Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 587

Maged Marghany

Three Dimensional Coastline Deformation from Insar Envisat SatelliteData . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 599

Maged Marghany

Mangrove Changes Analysis by Remote Sensing and Evaluation ofEcosystem Service Value in Sungai Merboks Mangrove Forest Reserve,Peninsular Malaysia . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 611

Zailani Khuzaimah, Mohd Hasmadi Ismail, and Shattri Mansor

Table of Contents Part II XXXV

Feature Selection Parallel Technique for Remotely Sensed ImageryClassication . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 623

NhienAn LeKhac, Bo Wu, ChongCheng Chen, and M-Tahar Kechadi

Data Usability Processor for Optical Remote Sensing Imagery:Design and Implementation into an Automated Processing Chain . . . . . . 635

Erik Borg, Bernd Fichtelmann, and Hartmut Asche

Satellite Time Series and in Situ Data Analysis for Assessing LandslideSusceptibility after Forest Fire: Preliminary Results Focusing the CaseStudy of Pisticci (Matera, Italy) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 652

Antonio Lanorte, Claudia Belviso, Rosa Lasaponara,Francesco Cavalcante, Fortunato De Santis, andAngelo Aromando

Airborne Lidar in Archaeology: Overview and a Case Study . . . . . . . . . . . 663Nicola Masini and Rosa Lasaponara

A Model of Controlling Utilization of Social Grants in South Africa . . . . 677Qhayisa S. Cwayi and Okuthe P. Kogeda

Testing Computational Methods to Identify Deformation Trendsin RADARSAT Persistent Scatterers Time Series for StructuralAssessment of Archaeological Heritage . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 693

Deodato Tapete and Nicola Casagli

Author Index . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 709

Roto-torsional Levels

for Symmetric and Asymmetric Systems:Application to HOOH and HOOD Systems

Ana Carla Peixoto Bitencourt1,Frederico Vasconcellos Prudente2, and Mirco Ragni1

1 Department of PhysicsUniversidade de Feira de Santana, UEFS

Feira de Santana, Bahia (BR)[email protected]

2 Institute of PhysicsUniversidade Federal da Bahia, UFBA

Salvador, Bahia (BR)

Abstract. Two pictures of separation of torsional mode in intramolecu-lar dynamics are given for the treatment of hindered rotations of molecu-lar systems like ABCD, which present a large amplitude motionassociated with the torsional mode. The energy prole (torsional po-tential) is described by a dihedral angle and the chosen coordinates arebased on orthogonal local vectors. Our model consists of two linear rigidrotors AB and CD that rotate around the Jacobi vector connecting thecenters of mass of the diatoms AB and CD. We have used two proceduresto calculate the roto-torsional energy levels. The rst, referred to bi-rotor,uses the Hamiltonian as function of the azimuth angles of the AB andCD rotors. In the second one, referred to roto-torsion, we separate theinternal rotation (torsional mode) from the overall rotation around theJacobi vector. For the cases where the two moments of inertia are equal,e.g. HOOH, conservation of both energy and angular momentum for asystem viewed as involving either torsion plus external rotation or inter-action of two rotors requires correlation of levels with symmetries = 1and 4 with zero or even values of the external rotation angular momen-tum quantum number k in units of . Conversely, torsional energy levelsthat belong to the = 2 and 3 symmetries, correlate with odd values ofk. In HOOD the two rotors have dierent moments of inertia, and thiscauses further level splitting for = 2 and 3 only. Here we apply thetwo procedures to understanding the roto-torsional levels for HOOH andHOOD molecules.

Keywords: Orthogonal coordinates, roto-torsional levels.

1 Introduction

Recently there has been a renewed interest in the studies of internal rotation(torsional mode) in small molecules of the type ABCD, such as HOOH and

B. Murgante et al. (Eds.): ICCSA 2013, Part II, LNCS 7972, pp. 116, 2013.c Springer-Verlag Berlin Heidelberg 2013

2 A.C.P. Bitencourt, F.V. Prudente, and M. Ragni

HOSH [2,11,16,19,15]. For hydrogen peroxide and its isotopomers the torsionaldynamics are best described in diatom-diatom vectors, a particular local orthog-onal coordinate set, [10], leading to the interpretation of the OH and OD groupsas semi-rigid rotors executing torsion motions around a (Jacobi) vector joiningtheir centers of mass. In previous works [10,11] we have described the torsionalmode of the HOOH using the Jacobi dihedral angle as variable, while the otherve degrees of freedom were frozen at the equilibrium conguration. Formu-las relating geometrical and local vector parameters are given in Ref. [10]. Theparticular choice of the parametrization rigorously eliminates couplings termsin the Hamiltonian [14]. Some recent results for hydrogen peroxide, based onthe diatom-diatom vectors and using a full-dimensional quantum calculation ofthe vibrational energy levels, can be found in [3], for a J = 0 Hamiltonian, fordeuterated isotopomers [4,5], and in the case of J = 0 [9,8,17]. As discussedin Ref. [14], the diatom-diatom vectors not describe the torsional mode in gen-eral ABCD molecules [12]. Here we use the HOOH and HOOD as prototypesmolecules to study the symmetric and not-symmetric systems [18,13]. Both arenear-prolate symmetric tops with the principal axis corresponding to the small-est moment of inertia being coincident with the second vector of Jacobi, see Fig.1. Since HOOD does not possess the symmetry of H2O2 it is necessary to derive

x

yz

x2

x1

x3

13

1

3

B

A

C

Dx1

x3

Fig. 1. Jacobi H scheme. 2 = 0.

the periodicity of the torsional eigenfunctions. The purpose of this paper is tocharacterize the torsional levels around the O-O bond in the HOOH and HOODmolecules. The principal dierence between these two systems is that, in thesecond case, the inertia moments of the two dimers are dierent. For symmetricsystems, like the HOOH molecule, the torsional levels are well characterized andit is well know that these are subdivided in four symmetries, generally indicatedwith = 1, 2, 3 and 4. For not symmetric system, like HOOD, further symme-tries appear. This aspect can be described through the so called H scheme oforthogonal local vectors for four bodies [10,14]. This scheme consists of two vec-tors, each one joining an oxygen atom to the respective hydrogen (or deuterium

Roto-torsional Levels for Symmetric and Asymmetric Systems 3

in the case of the OD dimer) plus a vector that joins the two centers of massof the diatoms, see Fig. 1. The torsional potential of the HOOH and HOOD iswell described by the dihedral angle 1 when the others coordinates are xed totheir values at the equilibrium. The inertia moments of the two diatoms permitto obtain the periodicity of 1 and to introduce all the torsional symmetriesaround the O-O bonds. These symmetries are associated to the projection of thetotal angular momentum on the x2 vector, which prolongation is taken as z axis.Two methodologies are used to calculate the torsional levels. The rst, referredby bi-rotors (BR), consists in solving the problem of two planar and rigidrotors coupled by a torsional potential. A proper combination of the two angles1 and 3 that describe the rotation of x1 and x3 around the z axis, permits toseparate the external rotation and to dene a second approach, referred by asroto-torsion (RT), that includes the correct periodicity of the dihedral angleand permits to dene all the symmetries of the torsion.

The paper is structured as follows. In the next section the Jacobi H schemeis discussed and constrains are applied to the coordinates to reduce the problemin a useful form to describe the torsional problem. In section 3 the BR schemeis presented while section 4 describes the RT one. The torsional levels of theHOOH and HOOD molecules are given in section 5. Section 6 reports remarksand conclusions.

2 Methodology

In this section we give the kinetic energy operator for two linear rigid rotors ABand CD that rotate around the vector x2, see Fig. 1. The reduced problem istreated in two ways leading to the BR and RT schemes. In the orthogonal localvectors parametrization [14], also called diatom-diatom vectors, we have

x1 = rA rB , x3 = rC rD ,x2 =

1

mA +mB(mArA +mBrB) 1

mC +mD(mCrC +mDrD) ,

x4 =1

m(mArA +mBrB +mCrC +mDrD) , (1)

where mi and ri are the masses and the position vectors of the particles (i =A,B,C,D), respectively; x4 gives the position of the center of mass and m isthe total mass of the molecule. The kinetic energy operator is expressed as

T (x) = 2

2

[1

1

2

x21+

1

2

2

x22+

1

3

2

x23+

1

m

2

x24

], (2)

where

1

1=

1

mA+

1

mB,

1

2=

1

mA +mB+

1

mC +mD,

1

3=

1

mC+

1

mD.(3)

Neglecting the center of mass and in spherical coordinates, we have

T = 2

2

3l=1

1

l

[1

r2l

rlr2l

rl+

1

r2l

(1

sin l

lsin l

l+

1

sin2 l

2

2l

)], (4)


where rl 0, 0 l and 0 l < 2. Fixing rl, l and 2 in the previousequation we reduce the problem in a useful form to represent the BR scheme. Infact the kinetic energy operator is

T br = 2

2

(1

I1

2

21+

1

I3

2

23

), (5)

where I1 and I3 are the eective moments of inertia of the rotors. They areobtained from those of the rotors multiplying them by sin2 1 and sin

2 3, re-spectively. Then

I1 = 1r21 sin

2 1 , I3 = 3r23 sin

2 3 . (6)

For a system like ABCD (see Fig. 1) we have I1 = IAB, I3 = ICD and the z axiscoincides with the vector x2. The angles 1 and 3 are the rotation (azimuth)angles of AB and CD rotors, respectively.

In the RT scheme, we separate the torsional mode from the overall rotationdening two new coordinates as combination of 1 and 3 [19,7]:

1 = 3 1 , (7)3 =

I11 + I33I1 + I3

. (8)

The ranges of the variables 1 and 3 lead to those of the new variables:

2 1 < 2 , 0 3 < 2 . (9)The angle 3 represents the external rotation of the system around the z axisand has a periodicity of 2. The dihedral angle 1 has a periodicity of 4 butthe torsional potential, that is a function of 1, has a periodicity 2. However,as explained in section 4, to dene the periodicity of the eigenfunctions it isnecessary to consider the inertia moments of the two rigid rotors.

Using eqs. (7) and (8) the kinetic energy operator for the RT scheme can bewritten as

T rt = 2

2

[(1

I1+

1

I3

)2

21

+1

I1 + I3

2

23

]. (10)

Fixing the 3 value we impose that the total angular momentum is zero, so thesecond term of the eq. (10) vanishes. In particular, if the two eective momentsof inertia are equal as in H-O-O-H, the torsional part of the eq. (10) can bewritten as

T t = 2

OHr2OH sin2 1

2

21

. (11)

Identical results can be obtained starting from the mass scaled Jacobi H couplingscheme vectors.

In the following we treat the BR and RT models separately. In both cases weillustrate rst the free situation and then we introduce the torsional potentialthat is a function of the dihedral angle 1, eq. (7).


3 Bi-rotot (BR) Model

We consider rst the free situation, in order to nd a basis set for the treatmentof the hindered rotation when the torsional potential is introduced.

3.1 Free Bi-rotor

The Schrondinger equation for the free bi-rotor motion is obtained by eq. (5)and results in:[

2

2I1

2

21

2

2I3

2

23

]0k1,k3(1, 3) = E

brk1,k3

0k1,k3(1, 3) . (12)

The superscript 0 of the eigenfunctions indicates the free situation. Thegeneric eigenfunction 0k1,k3(1, 3) can be written as

0k1,k3(1, 3) =1

2ei(k11+k33) , (13)

where k1, k3 = 0,1,2,3, . . . are the quantum numbers of the two rotors.The total energy is given by the sum of the two energies Er1k1 and E

r2k3

of theseparated rotors:

Ebrk1,k3 = Er1k1 + E

r2k3 =

2

2

(k1

2

I1+

k32

I3

), (14)

while the angular momenta is given by

l0k1,k3(1, 3) = i(

1+

3

)0k1,k3 = (k1 + k3)

0k1,k3 . (15)

For symmetric systems we have I1 = I3 = I, so

Ebrk1,k3 =2

2I

(k21 + k

23

). (16)

3.2 Hindered Bi-rotor Model

Introducing the torsional potential in the Schrodinger equation (12) we have[

2

2

(1

I1

2

21+

1

I3

2

23

)+ V (1, 3)

]j = E

brj j , (17)

Lets expand the potential in a cosine series:

V (1, 3) =

vl=0

Vl cos(l(3 1)) , l = 0, 1, 2, ... (18)


The eigenfunctions j is expanded using the basis set 0k1,k3

(1, 3) of eq. (13):

j =k1,k3

f jk1,k30k1,k3(1, 3) . (19)

where f jk1,k3 are the coecients of the expansion. The kinetic energy matrixelements are given by

Tk1,k3;k1,k3=

2

2

(k21I1

+k23I3

)k1,k1k3,k3 (20)

while the potential energy matrix elements are given by

Vk1,k3;k1,k3=l

Vl2

(0,k1k1l 0,k3k3+l + 0,k1k1+l 0,k3k3l

). (21)

The angular momentum eigenvalues of each eigenfunction is obtained as follows.jlj =

k1,k3

(k1 + k3)(fk1,k3)2 . (22)

From eq. (21) it can be found that the Vl term gives a non-zero contribution tothe Vk1,k3,k1,k

3element only if l = k

1 k1 = k3 k

3 or l = k1 k

1 = k

3 k3.

Consequently it must be k = k1 + k3 = k1 + k

3. This result reects that the

potential couples only basis set functions with the same value of k, that meanswith the same value of the total angular momentum, see eq. (15). Therefor,the Hamiltonian matrix can be factorized in sub-matrices, one for each valueof the total angular momentum number k, with consequently reduction of thecalculation time.

An interesting result, presented in the next section, can be anticipated hereobserving what follows. A xed value of k means that the eigenvalues of the cor-responding matrix gives the torsional energies plus a xed contribution of theoverall rotation energy. Analogously, the eigenfunctions are product of a well de-ned overall rotation eigenfunction times appropriated torsional eigenfunctions.As described in the next sections, the overall rotation eigenfunction is given byeik

3 , depending by k and by the coordinate

3, eq. (8). This discussion permits

to conclude that the torsional basis set for a particular value of k is

ei(k11+k33)

eik3

= ei(k11+k33k3) = ei[k11+k33k(I11+I33)/(I1+I3)]

= ei1(k3I1k1I3)/(I1+I3) = ei

1(k3kI3/(I1+I3)) . (23)

4 Roto-torsion (RT) Model

As in the previous section, also the roto-torsion problem is initially tackled usinga zero torsional potential. The eigenfunctions of the free situation are then usedto expand the solution of the problem when the torsional potential is introduced.


4.1 Free Roto-torsion

To treat separately the torsional mode and the overall rotation around the Jacobivector x2 we have to use the kinetic energy operator of eq. (10). The freeSchrodinger equation is[

2

2I2

21

2

2(I1 + I3)

2

23

]0n,k(

1,

3) = E

rtn,k

0n,k(

1,

3) , (24)

where1

I =1

I1+

1

I3. (25)

The eigenfunction 0(1, 3) can be written as

0n,k(1,

3) = (

1)(

3) =

1

2ein

1 eik

3 , (26)

where the correct values of n and k are obtained with appropriated considerationsabout the periodicity of 1 and

3, respectively. Imposing a null value of

3 in

eq. (8) we have 1I1 + 3I3 = 0, that, by a classical point of view, correspondsto a null value of the total angular momentum. In other words, the null value ofthe total angular momentum is guaranteed if

1 = 3 I3I1. (27)

If we consider I1 < I3, it easy to see that if the rotor with inertia I3 spans a fullrotation (3 = 2) and back to an indistinguishable position, the other rotorhave to do an angle of 1 = 2I3/I1 to guaranteed a null value of the totalangular momentum. Substituting eq. (27) in eq. (7) it is one obtained

1 = 3 1 = 3I1 + I3I1

. (28)

The exact periodicity is obtained when both 1 and 3 are multiples of 2,so the system oscillates between two indistinguishable positions. Therefore, theperiod of 1 must be 2p(I1 + I3)/I1, where p is an integer chosen so thatp(I1+I3)/I1 = N is approximatively an integer. This boundary condition impliesthat

ein1 = ein(

1+2p(I1+I3)/I1) ,

ein2p(I1+I3)/I1 = cos(n 2 p(I1 + I3)/I1) + i sin(n 2 p(I1 + I3)/I1) = 1 ,

n2p(I1 + I3)/I1 = 2j ; j = 0, 1, 2, . . .n = I1

p(I1 + I3)j = j

N. (29)

Starting from eqs. (24) and (26), it is found that the rotational energy is

Erk =2

2(I1 + I3)k2 ; k = 0,1,2,3, . . . (30)


and the angular momentum is

l0n,k(1,

3) = i

30n,k(

1,

3) = k

0n,k(

1,

3) . (31)

In fact 1 is an internal coordinate and does not carry information regardingthe total angular momentum. Obviously the eigenvalues of the two operators l,eq. (15), and l, eq. (31), need to be equal,

k1 + k3 = k . (32)

Concordantly to that discussed at the end of sec. 3, the torsional energy levelscan be found observing that:

Etn = Ebrk1,k3 Erk , (33)

where Ebrk1,k3 are the energy of the bi-rotor, eq. (14), and Erk are the rotational

energy, eq. (30). Concordantly to eqs. (24) and (26), the torsional levels can bewritten as

Etn =2

2

1

I n2 , (34)

and using eq. (33) we nd the possible values for n:

Etn =2

2I(k1 I1

I1 + I3k

)2=

2

2I(k3 I3

I1 + I3k

)2. (35)

Consequently we identify

n = k1 + I1I1 + I3

k = k3 I3I1 + I3

k . (36)

This last result was anticipated in eq. (23). For a given system, I1 and I3 are xedwhile k must be xed to an integer value concordantly to the considered totalangular momentum. This implies that the possibles values of n are determinedby k1 or k3, that are also integer. As an example, for a null value of the totalangular momentum (k = 0), we have n = k1 = k3,

Etn =2

2I k21 , (37)

and only integer values of n are possible.

Symmetric Case Considering I1 = I3 = I, the kinetic energy operator of eq.(24) is

T rt = 2

I

2

21

2

4I

2

23

, (38)

where I is given by eq. (6) and the eigenvalues of the rst term are given by eq.(34):

Etn =2

I

(k3 1

2k

)2=

2

In2 , (39)


For even k, n = 0,1,2,3, . . . For odd k, n = 12 , 32 , 52 , . . .

Another way to write the torsional energy levels is by separation in four sym-metries with the quantum number = 1, 2, 3, 4 [6,11]:

Etj,1 =2

Ij2 j = 0, 1, 2, . . .

Etj,2 =2

I

(j +

1

2

)2j = 0, 1, 2, . . .

Etj,3 =2

I

(j +

1

2

)2j = 0, 1, 2, . . .

Etj,4 =2

Ij2 j = 1, 2, 3 . . . (40)

The eigenvalues of the second term of eq. (38) (external rotation) are

Erk =2

4Ik2 ; k = 0,1,2,3, . . . (41)

and the total energy isErtj,,k = E

tj, + E

rk . (42)

Resuming = 2, 3 symmetries are compatible only with k = 1,3,5, . . .while = 1, 4 ones are compatible only with k = 0,2,4, . . .

4.2 Hindered Roto-torsional

Introducing the potential, the Schrodinger equation is written as[

2

2 I2

21

2

2(I1 + I3)

2

23

+ V (1)]j,k =

(Etj + E

rk

)j,k . (43)

The eigenfunctions j,k are expanded using the basis set 0n,k(

1,

3), eq. (26).

The kinetic energy matrix elements are obtained using eq. (24)

Tnk;nk =

(n2 2

2 I + Erk

)n,nk,k , (44)

and the potential energy matrix elements are

Vnk;nk =l

Vl2(0,l+nn + 0,ln+n)k,k . (45)

where N depends of the period of 1, see eqs. (28)-(29). The last equationshows that the matrix is factorized in sub-matrices, one for each value of k. Thisbecause, as anticipated at the end of section 3, the potential does not couple basisset functions with dierent angular momenta k. Each sub-matrices presents inthe diagonal elements the contribution of the external rotation for that value ofk. For each sub-matrix this contribution is constant and can be neglect to obtainonly the torsional energy levels. The other important thing to be observed is thateach block is build up only with k-compatible functions, as imposed by eq. (36).


5 Examples: HOOH and HOOD

As explained in previous papers [10,11], the Jacobi H scheme can be used to pre-dict the torsional path of HOOH system. The strategy adopted is to x all theJacobi parameters to those of the equilibrium. The torsional path is obtainedvarying only the dihedral angle 1. This angle depends on the masses of thesystem. So the torsional path is dierent for HOOH and HOOD systems. Ascan be see in Fig. 2, the dierences between the two predicted torsional pathand the optimized path are negligible, especially for our purpose. Tab. 1 reports

0

250

500

750

1000

1250

1500

1750

2000

2250

2500

2750

0 30 60 90 120 150 180

(degree)

Energy(cm

1)

HOOH prole

HOOD prole Optimized

Fig. 2. Torsional prole predicted by the angle 1 for HOOH and HOOD systems, redand blue lines respectively. To compare with the optimized prole (Black dots), thepotential is presented in function of the geometrical dihedral angle HOOH ().

the geometry of the minimum of the hydrogen peroxide expressed in internalparameters and calculated at UMP2=full/aug-cc-pvqz level of theory. Jacobi Hparameters for the HOOH and HOOD are also reported. Tab. 2 reports thecoecient Vl of eq. (18) for the energy prole of HOOH and HOOD systemspresented in Fig. 2. These coecients are found by the Newton-Raphson algo-rithm tting the ab-initio points (available on request from the authors). For theHOOH system, I1 = I3, p = 1 and the periodicity of

1 is 4, see eqs. (28) and

(29). For HOOD, the approximated inertia moments in Tab. 2 lead to a niteperiodicity of 1. This periodicity depends by the level of accuracy of the valuesof the two inertias. Expressing the inertia with a greater number signicant g-ures, a greater periodicity of 1 is found. Consequently, the representation of thetorsional energy levels improves. We give the values of the inertia with three-fourgures because this level of accuracy is sucient for us purpose and we foundp = 200. This means that the basis set derived for k = 0 is approximatively


Table 1. Geometrical parameters of the minimum of the hydrogen peroxide calculatedat ump2=full/aug-cc-pvqz level. Jacobi parameters for HOOH and HOOD are alsopresented. For the HOOD case, |x3| join the atoms O and D. Angles are expressed indegrees and lengths in A.

Geometrical parameters rHO rOO rOH HOO OOH HOOH0.9627 1.4433 0.9627 99.94 99.94 112.59

Jacobi H scheme |x1| |x2| |x3| 1 3 1HOOH 0.9627 1.4660 0.9627 102.98 102.98 111.76HOOD 0.9627 1.4782 0.9627 103.68 104.89 111.34

Table 2. Values, in cm1, of the coecients Vl of eq. (18) for HOOH and HOODenergy proles of Fig. 2. Eective inertia moments I1 and I3 in u.m.a.A

2 are alsopresented. The masses in u.m.a. of O, H and D atoms are 15.9994, 1.0079 and 2.01363respectively.

V0 V1 V2 V3 V4 V5 I1 I3HOOH 837.551 1072.064 687.812 65.383 8.973 1.601 0.834 0.834HOOD 834.975 1061.922 689.156 65.023 8.076 1.328 0.830 1.548

correct for |k| = 200 too. Analogously, |k| = 1 and |k| = 201 are near compatiblewith the same symmetry and so on for all the values of k. Eq. (36) permits tocalculate the compatible values of n for every k. In section 5.2 we present howto tackle this type of problems.

The torsional symmetries found for each k can be further separated in evenand odd functions as suggested by the second equality of eq. (45). In fact thetorsional potential, due to the symmetry around , can be expanded in a cosineseries and l assumes only integer values. Three types of integrals are found: Arst type is of the form

cos(n 1) cos(l

1) sin( n

1) d

1 , (46)

and is always zero. In other words, cosines and sines are not coupled by a sym-metric torsional potential. The other two types of integrals are

cos(n 1) cos(l

1) cos( n

1) d

1 , (47)

sin(n 1) cos(l

1) sin( n

1) d

1 . (48)

In summary, for a given value of k, the possible values of n are calculated witheq. (36). Furthermore the torsional matrix can be factorized in two sub-matrices,one of them representation of even eigenfunctions (expanded in cosine functions)while the other is the representation of the odd eigenfunctions (expanded in sinefunctions).


5.1 Symmetric Systems: HOOH

BR Model. The problem is tackled following the factorization described at theend of section 3. For a selected value of k only values of k1 and k3 that respectthe condition k1 + k3 = k are taken. These were introduced in eqs. (20)-(21)to found the energy levels of the bi-rotors Ebrj . The rotational contribution E

rk

is found with eq. (30), while the torsional contribution Etj is simply Ebrj Erk.

Results for the torsional energy levels Etj are reported in Tab. 3.

Table 3. Torsional energy contributions of the bi-rotors energy levels for the HOOHsystem, obtained with eq. (42), Etj(cm

1). The bi-rotors levels were calculated withbasis set of 120 eigenfunctions for each k.

k = 0,2,4, . . . k = 1,3, . . . k = 0,2,4, . . . k = 1,3, . . .172.860197 172.860204 2171.396396 2182.712934184.505254 184.505245 2432.736930 2395.268584432.933494 432.933550 2589.873299 2685.168639551.304401 551.304165 2946.351412 2771.972723754.236097 754.237293 2980.969544 3223.361043965.131881 965.125746 3520.964623 3234.1726851194.968428 1194.999239 3523.889768 3841.0349561435.192291 1435.043177 4183.740018 3841.7557081681.497440 1682.181378 4183.905322 4548.6793601932.273870 1929.351857 - 4548.715075

RT Model. When I1 = I3 according with section 4.1 and eq. (39), in thetorsional basis set (1), eq. (26), n assumes both integer and half integer values.The decomposition of in sines and cosines leads to

1

1 + (2 1)j,0

12

cos(j 1) (49a)

12

cos[(j + 1/2) 1] (49b)

12

sin[(j + 1/2) 1] (49c)

12

sin(j 1) (49d)

with j = 0,1,2, .... Note that these equations have a period of 4 and thisjusties the normalization factors. In the eq. (49d) j = 0 loses meant. As de-scribe above in this section, the potential coupling only eigenfunction with thesame parity, (cosine with cosine and sine with sine); moreover the expansion in aserie of cosine of the torsional potential does not couple the cos[j] functions with


the cos[(j +1/2)] ones, as so as it does not couple sin[j] and sin[(j + 1/2)]functions. So the eigenfunctions of the problem become:

,1 =12

j=0

aj cos(j 1) (50a)

,2 =12

j=0

bj cos[(j + 1/2) 1] (50b)

,3 =12

j=0

cj sin[(j + 1/2) 1] (50c)

,4 =12

j=1

dj sin(j 1) (50d)

These basis sets were used to calculated the torsional energy levels that arepresented in Tab. 4. As expected, the values obtained with the two dierent butequivalent procedure are identical.

Table 4. Torsional energy levels of H2O2 system calculated with the RT procedure.Basis set of 200 eigenfunctions for each symmetry. Values in cm1.

\ 1 2 3 40 172.860197 172.860204 184.505245 -1 432.933494 432.933550 551.304165 184.5052542 754.236097 754.237293 965.125746 551.3044013 1194.968428 1194.999239 1435.043177 965.1318814 1681.497440 1682.181378 1929.351857 1435.1922915 2171.396396 2182.712934 2395.268584 1932.2738706 2589.873299 2685.168639 2771.972723 2432.7369307 2980.969544 3223.361043 3234.172685 2946.3514128 3523.889768 3841.034956 3841.755708 3520.9646239 4183.905322 4548.679360 4548.715075 4183.740018

5.2 Non Symmetric System: HOOD

The mass of the deuterium atom is approximatively double respect that of thehydrogen. This aects the torsional energy levels despite the torsional poten-tial (written in Jacobi coordinates) be approximatively the same for the twocases. More exactly, the higher mass of the deuterium thicken the levels, but thedierence in mass between the two systems is not so relevant respect the char-acteristic of the torsional potentials. This means that the energies of the lowertorsional levels of the HOOD are expected to be of the same order of those of theHOOH.


BR Model. As in the HOOH case, torsional energy contributions Etj of the bi-rotors energy levels for the HOOD system are obtained neglecting the rotationalenergy contribution Erk from E

brj , see eqs. (30) and (17). The bi-rotors levels are

obtained considering the factorization in sub-matrices described at the end ofsection 3. The torsional energy levels of HOOD calculated with the BR model,for k = 0,1,2, are showed in Tab. 5.

Table 5. Torsional energy contributions of the bi-rotors energy levels for the HOODsystem, obtained with eq. (42). The bi-rotors levels were calculated with basis set of120 eigenfunctions for each k.

torsional contribution (cm1).k = 0 k = 1 k = 2

157.414847 157.414847 157.414847162.768676 162.768676 162.768676398.858888 398.858892 398.858892477.489056 477.489043 477.489045649.776606 649.776673 649.776662821.080170 821.079836 821.0798911013.417658 1013.419336 1013.4190601216.217830 1216.209519 1216.2108851427.194799 1427.234678 1427.2281221643.461487 1643.278270 1643.3083521861.261273 1862.054670 1861.9236992081.283525 2078.067422 2078.5871412284.306288 2295.664206 2293.6890232515.689746 2479.169064 2484.2800152633.830757 2703.865455 2690.3189482962.571619 2830.604867 2847.7773832984.792085 3134.217450 3112.1294663462.205628 3282.450595 3306.0385083464.013067 3653.391059 3627.387613

RT Model For HOOD the possible values of n for the torsional problem areevaluated with eq. (36) and I3/(I1 + I3) = 0.6511. The approximative values ofI1 and I3 for HOOD are given in Tab. 2). Considering eqs. (47) and (48) we canderive the following symmetries (basis sets) for k equal to 0,1,2: = 0c: cos[j

1] with j = 0, 1, 2, . . . and k = 0

= 0s: sin[j 1] with j = 1, 2, . . . and k = 0

= 1c: cos[(j + ) 1] with j = 0,1,2, . . .; = 0.6511 and k = 1

= 1s: sin[(j + ) 1] with j = 0,1,2, . . .; = 0.6511 and k = 1

= 2c: cos[(j + ) 1] with j = 0,1,2, . . .; = 1.3022 and k = 2

= 2s: sin[(j + ) 1] with j = 0,1,2, . . .; = 1.3022 and k = 2

Another possible way to write these basis sets is the following:

= 0c: cos[j 1] with j = 0, 1, 2, . . . and k = 0

= 0s: sin[j 1] with j = 1, 2, . . . and k = 0


= 1c: cos[(j + ) 1] with j = 0, 1, 2, . . .; = 0.6511, 0.3489 and k = 1

= 1s: sin[(j + ) 1] with j = 0, 1, 2, . . .; = 0.6511, 0.3489 and k = 1

= 2c: cos[(j + ) 1] with j = 0, 1, 2, . . .; = 1.3022, 0.6978 and k = 2

= 2s: sin[(j + ) 1] with j = 0, 1, 2, . . .; = 1.3022, 0.6978 and k = 2

With these basis functions the torsional levels given in Tab. 6 are found.Our results shows that, under the trans barrier, the torsional energy levels are

degenerate. This is independent by the quantum number k and, consequently bythe symmetry . Signicant splitting between dierent symmetries for the samelevel are predicted starting from the sixth level, just and under the cis barrier.This means that the experimental observation of the separation in symmetriesof the torsional problem could be not so easy.

Table 6. Torsional energy levels of HOOD system calculated with the RT procedure.Basis set of 400 eigenfunctions for each symmetry. Values in cm1.

k 0 1 2Levels 0c 0s 1c 1s 2c 2s

0 157.414847 157.414847 157.414847 157.414847 157.4148470 162.768676 162.768676 162.768676 162.768676 162.7686761 398.858888 398.858892 398.858892 398.858892 398.8588921 477.489056 477.489043 477.489043 477.489045 477.4890452 649.776606 649.776673 649.776673 649.776662 649.7766622 821.080170 821.079836 821.079836 821.079891 821.0798913 1013.417658 1013.419336 1013.419336 1013.419060 1013.4190603 1216.217830 1216.209519 1216.209519 1216.210885 1216.2108854 1427.194799 1427.234678 1427.234678 1427.228122 1427.2281224 1643.461487 1643.278270 1643.278270 1643.308352 1643.3083525 1861.261273 1862.054670 1862.054670 1861.923699 1861.9236995 2081.283525 2078.067422 2078.067422 2078.587141 2078.5871416 2284.306288 2295.664207 2295.664207 2293.689021 2293.6890216 2515.689746 2479.169061 2479.169061 2484.280021 2484.2800217 2633.830757 2703.865462 2703.865462 2690.318933 2690.3189337 2962.571619 2830.604858 2830.604858 2847.777402 2847.7774028 2984.792085 3134.217463 3134.217463 3112.129442 3112.1294428 3462.205628 3282.450582 3282.450582 3306.038534 3306.0385349 3464.013067 3653.391073 3653.391073 3627.387585 3627.387585

6 Conclusions and Perspective

In this work we have shown how torsional energies can be calculated with bothbi-rotor and by the roto-torsion schemes. We remark that the two schemes areequivalent and related one to the other. The separation of the overall rotation andthe consequent factorization in symmetries of the torsional problem is possiblein an easy way due to the properties of the Jacobi coordinates (H scheme).This factorization greatly improves the calculation of the torsional levels, alsodescribing spectral lines of non symmetric systems like HOOD. Obviously, a


full calculation, including all the degree of freedom, for not symmetric systemscould be of extreme interest, especially if we consider the origin of the life, see[1]. In fact, a variety of organic and inorganic molecules, indispensable for thedevelopment of the live, present one or more torsional degree of freedom. Ofinterest is that, frequently, the inertia moments of the two dimers involved inthe torsional mode are dierent. This means that further level splitting canbe expected with consequently modication of the partition functions and rateconstants.

Acknowledgments. This work has been supported by Conselho Nacional deDesenvolvimento Cient- co e Tecnologico (CNPq - Brazil) and by Fundacao deAmparo a` Pesquisa do Estado da Bahia (FAPESB - Brazil).

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Carbon Oxides in Gas Flows

and Earth and Planetary Atmospheres:State-to-State Simulations

of Energy Transfer and Dissociation Reactions

Andrea Lombardi, Antonio Lagana`, Fernando Pirani,Federico Palazzetti, and Noelia Faginas Lago

Dipartimento di Chimica,Universita` di Perugia, Perugia, Italy

{ebiu2005,lagana05}@gmail.com, [email protected],fede [email protected], [email protected]

http://www.chm.unipg.it/gruppi?q=node/48

Abstract. In this paper we illustrate an approach to the study of themolecular collision dynamics, suited for massive calculations of vibra-tional state-specic collision cross sections and rate constants of elemen-tary gas phase processes involving carbon oxides. These data are used inthe theoretical modeling of the Earth and planetary atmospheres and ofnon-equilibrium reactive gas ows containing the CO2 and CO molecules.The approach is based on classical trajectory simulations of the collisiondynamics and on the bond-bond semi-empirical description of the in-termolecular interaction potential, that allows the formulation of fulldimension potential energy surfaces (the main input of simulations) forsmall and medium size systems. The bond-bond potential energy sur-faces account for the dependence of the intermolecular interaction onsome basic physical properties of the colliding partners, including mod-ulations induced by the monomer deformation. The approach has beenincorporated into a Grid empowered simulator able to handle the mod-eling of the CO2 + CO2 collisions, while extensions to other processesrelevant for the modeling of gaseous ows and atmospheres, such as CO+ CO C + CO2 and CO2 + N2, are object of current work. Here thecase of CO2 + CO2 collisions will be illustrated in detail to exemplify anapplication of the method.

Keywords: Intermolecular interactions, molecular dynamics, carbonoxides, gas ows, Earth and planetary atmospheres.

1 Introduction

The dynamics of molecules in gaseous systems is dominated by bimolecular col-lisions events which generate roto-vibrational energy exchange and are there-fore responsible for the energy relaxation and the state population of molecules.

Correspo

[lecture notes in computer science] computational science and its applications – iccsa 2013 volume...

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