reciprocating internal combustion engines lecture... · 2 bond strength 12 cefrc6 june 28 ......

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1 CEFRC6 June 28, 2012 Reciprocating Internal Combustion Engines Prof. Rolf D. Reitz, Engine Research Center, University of Wisconsin-Madison 2012 Princeton-CEFRC Summer Program on Combustion Course Length: 9 hrs (Wed., Thur., Fri., June 27-29) Hour 6 Copyright ©2012 by Rolf D. Reitz. This material is not to be sold, reproduced or distributed without prior written permission of the owner, Rolf D. Reitz.

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Page 1: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

1 CEFRC6 June 28, 2012

Reciprocating Internal Combustion Engines

Prof. Rolf D. Reitz,Engine Research Center,

University of Wisconsin-Madison

2012 Princeton-CEFRCSummer Program on Combustion

Course Length: 9 hrs

(Wed., Thur., Fri., June 27-29)

Hour 6

Copyright ©2012 by Rolf D. Reitz.This material is not to be sold, reproduced or distributed withoutprior written permission of the owner, Rolf D. Reitz.

Page 2: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

2 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Short course outine:

Engine fundamentals and performance metrics, computer modeling supportedby in-depth understanding of fundamental engine processes and detailedexperiments in engine design optimization.

Day 1 (Engine fundamentals)Hour 1: IC Engine Review, 0, 1 and 3-D modelingHour 2: Turbochargers, Engine Performance MetricsHour 3: Chemical Kinetics, HCCI & SI Combustion

Day 2 (Spray combustion modeling)Hour 4: Atomization, Drop Breakup/CoalescenceHour 5: Drop Drag/Wall Impinge/VaporizationHour 6: Heat transfer, NOx and Soot Emissions

Day 3 (Applications)Hour 7: Diesel combustion and SI knock modelingHour 8: Optimization and Low Temperature CombustionHour 9: Automotive applications and the Future

Page 3: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

Scorching Detonation Cracking

Engine Heat transfer

Up to 30% of the fuel energy is lost to wall heat transferCan influence engine ignition/knockEngine durability – catastrophic engine failure

3 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Challen & Baranescu, 1998.

Page 4: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

Heat Transfer

c s rII p Q Q Q

t

u u J

Gas phase energy equation

Radiation source term

4

, 4rbQ I d I

Ω

r r Ω Ω r

* *ln 2.1 33.34

2.1ln 2.5g p g g w

w

C u T T T y G uq

y

* ln

2.1ln 2.5p g g w

w

C u T T Tq

y

2.12.1w

g p

qdTG

dy C y

2.1 * ln

2.1ln 2.5

gg

w

Tu T TdT

dy y y

Wall heat flux (account for compressibility)With radiation Without radiation

G radiative heat flux = qwr

4 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Han & Reitz, 1995

Page 5: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

Radiation modeling

Radiation Transfer Equation:

Scattering terms, , S ~ usually neglected compared to absorption

Radiation intensity at wall

surface emissivity

, , ,4

snet s bI a I I S

Ω r Ω r Ω r r Ω

net absorption coefficient, scattering coefficientneta s

net sa extinction coefficient

4

wb

TI

r

4

0

,rw wG q I d T

n Ω

n Ω r Ω Ω

Back body radiative flux (independent of angle)

Discrete ordinates model

1

4nDir

r m mb

m

Q I I

r r r

5 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

s

Wiedenhoefer, SAE 2003-01-0560

Page 6: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

Soot and Gas Absorption

Total absorption coefficient

Soot absorption

Wide band model for CO2 and H2O

2 2net soot CO H Oa a a

-11260 msoot soota C T CO2 absorption bands

2

312,

1b band center C Tband center

CTe

1, , ln 1 , ,g e g ee

a T P L T P LL

2 2

1 1 1 1 1fuel CO CO H O

Importance of soot:

1g a sa

T so o ta T

4

4

, 4rb gas sootQ a I d I a a T

Ω

r r Ω Ω r 3 5gas sootT T

6 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Wiedenhoefer, SAE 2003-01-0560

Page 7: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

Wall heat transfer

Conjugate heat transfer modelingERC - Heat Conduction in Components code (HCC)

Iterative couplingbetween HCCand CFD code

UnstructuredHCC Mesh

7 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Wiedenhoefer & Reitz, 2000

Page 8: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

Wall heat transfer

Cut Plane

Cummins N14 engine

8 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

. . . . . . . . .

Caterpillar SCOTE engine

Wiedenhoefer & Reitz, 2000

Page 9: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

-20 -15 -10 -5 0

560

580

600

620

640

660

680

700

720

740No Radiation

Run 1Run 2Run 3

With RadiationRun 1Run 2Run 3

Pe

ak

Pis

ton

Te

mp

erat

ure

[K]

Start of Injection, ATDC

= 0.7

Predicted piston temperature - CDC

Effect of radiation on wall heat lossTotal heat loss increased by 30% due toradiation.34% - head, 19% - liner, 47% - piston.Lowers bulk gas temperaturesResults in lower NOx and higher sootNOx reduced by as much as 30% (ave)

-20 -15 -10 -5 0

2

4

6

8

10

12

14

16

NO

x[g

/kW

h]

Start-of-injection, ATDC

= 0.5Uniform Temp / No radNon-uniform Temp / With Rad

= 0.7Uniform Temp / No radNon-uniform Temp / With Rad

9 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Wiedenhoefer & Reitz,SAE 2003-01-0560

Page 10: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

Engine emissions - Transportation & Toxic Air Pollutants

Toxic air pollutants - Hazardous Air Pollutants or HAPs known to cause orsuspected of causing cancer or other serious health ailments.

- Clean Air Act Amendments of 1990 lists 188 HAPs from transportation.

In 2001, EPA issued Mobile Source Air Toxics Rule:- identified 21 MSAT compounds.- a subset of six identified having the greatest influence on health:

benzene, 1,3-butadiene, formaldehyde, acrolein, acetaldehyde,and diesel particulate matter (DPM).

Harmful effects on the central nervous system:BTEX/N/S - benzene, toluene, ethylbenzene, xylenes, Naphthalene, Styrene

Criteria air contaminants (CAC), or criteria pollutants- air pollutants that cause smog, acid rain and other health hazards.

EPA sets standards on:1.) Ozone (O3),2.) Particulate Matter (soot):

PM10, coarse particles: 2.5 micrometers (μm) to 10 μm in sizePM2.5, fine particles: 2.5 μm in size or less

3.) Carbon monoxide (CO), 4.) Sulfur dioxide (SO2),5.) Nitrogen oxides (NOx), 6.) Lead (Pb)

10 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Page 11: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

Diesel emission solutions– Selective Catalytic Reduction (SCR) and Diesel Particulate Filter (DPF)

EGR?

SCR?Cummins Cu-Zeolite with DEF for 2010Claim 3-5% fuel economy gain (Class 8 truck 1% ≈$1,000 per year)“StableGuard Premix” dose rate ~2% of fuel consumption rate

Cost? $3/gal? AdBlue at pump in Germany $12/galVolvo announced surcharge of $9,600 for 2010 compliance

(complex – dosing rate, DEF freezes at 12F, gasifies at 130F)Plus $7,500 for 2007 compliance AT system cost equals cost of engine!

Navistar – no SCREnabling technologies (Cost?):Improved combustion bowl design - PCCIImproved EGR valves, air-handling, VVATwin-series turbochargers, inter-stage coolingHigh-pressure CR fuel injection (31,800 psi)

11 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

US EPA 2010 HD soot: 0.0134 g/kW-hrNOx: 0.2682 g/kW-hr.

1.)

2.)

Page 12: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

Zeldo’vich thermal NOx mechanism

ERC 12-step NOx model is based on GRI-Mech v3.11 and includes:Thermal NOxPrompt NOx around 1000 K.

ExtensionsNO can convert HCN and NH3

Interaction between NO and Soot

NOx modeling

Rate controlling step due to high N2 bond strength

12 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Yoshikawa SAE 2008-01-2413

Zeldovich, 1946

Fenimore, 1979

Eberius, 1987

Guo, 2007

Page 13: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

ERC 12 step NOx Mechanism

SENKIN2 used topredict specieshistories.

XSENKPLOT used tovisualize reactionpathways and identifyimportant reactionsand species.

Reduced mechanismvalidated for testtemperatures from700K to 1100 K andequivalence ratiosfrom 0.3 to 3.0.

Four additional species(N, NO, N2O, NO2)and 12 reactionsadded to ERC PRFmechanism

Kong, ASME 2007

13 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Detailed mechanism: Smith, GRI-mech, 2005

Page 14: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

ERC 12 step NOx Mechanism

2

2

2 2 2

2

2 2

2 2 2

2 2

2 2

2

2 2

2

N NO N ON O NO ON + OH NO HN O O N ON O O 2NON O H N OHN O OH N HON O M N O MHO NO NO OHNO O M NO M

NO O NO ONO H NO OH

GRI mechanism results Reduced mechanism results

14 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Comparison of NOx predictions (T=900K, P=3.7MPa)

Diesel spray computation

inj

Kong, ASME 2007

Detailed mechanism: Smith, GRI-mech, 2005

Page 15: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

CH radical and HCN bridge in fuel-rich regions

Tini=769K

Pini=40bar

Time=100ms

φφ=1.0=1.0 φφ=3.0=3.0N group

CxHy group

ConstantvolumeSENKINanalysis withERC n-heptanemechanism &GRI ver.3 NOxmechanism

Absolute Fluxnormalized toNO byXSENKPLOT

Competing?

15 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Yoshikawa & Reitz, SAE 2008-01-2413

Page 16: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

Expanded ERC NOx reaction mechanismn+no <=> n2+o 3.500e+13 .00 330.0n+o2 <=> no+o 2.650e+12 .00 6400.0n+oh <=> no+h 7.333e+13 .00 1120.0n2o+o <=> n2+o2 1.400e+12 .00 10810.0n2o+o <=> 2no 2.900e+13 .00 23150.0n2o+h <=> n2+oh 4.400e+14 .00 18880.0n2o+oh <=> n2+ho2 2.000e+12 .00 21060.0n2o(+m)<=> n2+o(+m) 1.300e+11 .00 59620.0

low / 6.200e+14 .000 56100.00/h2/2.00/ h2o/6.00/ ch4/2.00/ co/1.50/ co2/2.00/

ho2+no <=> no2+oh 2.110e+12 .00 -480.0no+o+m <=> no2+m 1.060e+20 -1.410 .0

h2/2.00/ h2o/6.00/ ch4/2.00/ co/1.50/ co2/2.00/no2+o <=> no+o2 3.900e+12 .00 -240.0no2+h <=> no+oh 1.320e+14 .00 360.0

ch+n2 <=> hcn+n 2.857e+08 1.10 20400.0ch+no <=> hcn+o 5.000e+13 .00 .0ch+no <=> n+hco 3.000e+13 .00 .0ch2+no <=> oh+hcn 2.900e+14 -.69 760.0ch3+no <=> hcn+h2o 9.600e+13 .00 28800.0ch3+n <=> hcn+h2 3.700e+12 .15 -90.0oh+ch <=> h+hco 3.000E+13 .00 .0oh+ch2 <=>ch+h2o 1.130E+07 2.00 3000.0ch+o2 <=> o+hco 3.300E+13 .00 .0ch+h2 <=> h+ch2 1.107E+08 1.79 1670.0ch+h2o <=> h+ch2o 1.713E+13 .00 -755.0ch+ch2 <=> h+c2h2 4.000E+13 .00 .0ch+ch3 <=> h+c2h3 3.000E+13 .00 .0ch+ch4 <=> h+c2h4 6.000E+13 .00 .0ch+co2 <=> hco+co 3.400E+12 .00 690.0

12-step NOx reactions

Additional 15 reactions

with CH and HCN

[Sun, 2007]

Main species

N, NO, N2O, NO2

16 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Yoshikawa & Reitz,SAE 2008-01-2413

Page 17: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

Expanded ERC NOx reaction mechanismnh3+h <=> nh2+h2 5.400e+05 2.400 9915.0nh3+oh <=> nh2+h2o 5.000e+07 1.600 955.0nh3+o <=> nh2+oh 9.400e+06 1.940 6460.0hcn+oh <=> hnco+h* 39.60e+00 3.217 8210.7ch2+no <=> h+hnco 3.100e+17 -1.380 1270.0hnco+o <=> nh+co2 9.800e+07 1.410 8500.0hnco+h <=> nh2+co 2.250e+07 1.700 3800.0hnco+oh <=> nh2+co2 1.550e+12 .000 6850.0hnco+m <=> nh+co+m 1.180e+16 .000 84720.0

h2/2.00/ h2o/6.00/ ch4/2.00/ co/1.50/ co2/2.00/nh2+o <=> oh+nh 7.000e+12 .000 .0nh2+h <=> nh+h2 4.000e+13 .000 3650.0nh2+oh <=> nh+h2o 9.000e+07 1.500 -460.0hcn+oh <=> nh2+co 1.600e+02 2.560 9000.0nh+o <=> no+h 5.000e+13 .000 .0nh+h <=> n+h2 3.200e+13 .000 330.0nh+oh <=> n+h2o 2.000e+09 1.200 .0nh+o2 <=> no+oh 1.280e+06 1.500 100.0nh+n <=> n2+h 1.500e+13 .000 .0nh+no <=> n2+oh 2.160e+13 -.230 .0nh+no <=> n2o+h 4.160e+14 -.450 .0hcn+o <=> nh+co 2.767e+03 2.640 4980.0ch2+n2 <=> hcn+nh 1.000e+13 .000 74000.0

Additional 22 reactions

with NH3, HNCO, NH2,and NH

* 3 reactions were combined into 1 reaction:

hcn+oh<=>hnco+h

hcn+oh<=>hocn+h

hocn+h<=>h+hnco

17 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Yoshikawa & Reitz,SAE 2008-01-2413

Page 18: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

1818

Influence of Soot Radiation on Combustion and NOx

Computational meshSandia Optical Engine

BW: measured

Colored: prediction

18 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Yoshikawa & Reitz,2009

Musculus, SAE 2005-01-0925

Page 19: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

0

2

4

6

8

-15 -10 -5 0 5 10 15 20SOI [CAD]

Max

SIN

L[a

.u.]

Model w/ radiation

Musculus (2005)

0

20

40

60

80

100

120

140

-15 -10 -5 0 5 10 15 20SOI [CAD]

NO

x[g

/kgf

uel]

Musculus (2005)

0

10

20

30

40

50

60

70

80

-15 -10 -5 0 5 10 15 20SOI [CAD]

NO

x[g

/kgf

uel]

Model w/o radiation

Model w/ radiation

Model w/o soot and radiation

Measured

soot

Predicted

“NOx bump”

“NOx bump” not observed in prediction, butreduction in predicted NOx seen with retard ofSOI (~ SOI=8 CAD ATDC)Radiation lowers predicted NOx ~ 7.5 %Absence of soot lowered predicted NOx ~ 2.5 %NOx model underpredicts measured NOxMagnitude sensitive to turbulent Schmidt #

Influence of Soot Radiation on Combustion and NOx

19 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Yoshikawa & Reitz,2009

Page 20: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

2

3

4

5

6 7 8 9 10 11gIMEP [bar]

NO

x[m

g/cy

cle]

Experiment12-step NOxGRI-Mech 3.0Improved reduced NOx12-step NOx w/o radiation

Measured and predicted engine-outNOx as a function of load

(Sandia experiments)

ERC 12-step

Species4

(N, NO,N2O,NO2)

Reactions12

ERC 12-step +HCN, CH 6 27

ERC 12-step +HCN, CH, NH3,HNCO, NH2, NH

10 49

GRI v2.11 29 197

GRI v3.11 32 235

20 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Yoshikawa & Reitz, SAE 2008-01-2413

Smith, GRI-mech, 2005

Page 21: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

Soot Modeling at ERC

Soot models

Two-step modelMulti-step

Phenomenological(MSP) model

PAH chemistry

Patterson, SAE 940523Kong, ASME 2007Vishwanathan & Reitz, SAE2008-01-1331Vishwanathan & Reitz,2009

Kazakov & Foster, SAE 982463Tao, 2009Tao, SAE 2006-01-0196Tao, 2006Vishwanathan & Reitz, SAE

2008-01-1331

Vishwanathan &Reitz, CST 2010

Models of soot formation/oxidation – Kennedy, Prog. Energy Comb. Sc., 1997Soot processes in engines - Tree and Svenson, Prog. Energy Comb. Sc., V2007

21 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Page 22: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

ssf so

d(M )=M -M

dt

0.5sf sf sf C2H2M =A P exp(-E /RT) M

so nsc ss nom

6M = W M

ρD

Two-step model

Hiroyasu sootformation

Nagle and Strickland-Constable (NSC)

oxidation

Net soot mass

C2H2 soot precursor

ρs = Soot density = 2 g/cm3

Dnom = assumed nominal soot diameter

= 25 nm

Wnsc = NSC oxidation rate/area

Mc2h2 = C2H2 Mass, Ms = Mass of soot

22 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

“tuning” constant

Hiroyasu & Kadota, SAE 760129Nagle & Strickland-Constable, 1962

Page 23: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

SANDIA spray chamber:

Vishwanathan & Reitz,SAE 2008-01-1331

C2H2 inception occurs at lift-off location

Inclusion of PAH chemistry needed for accurate prediction of soot form/oxid.

Soot mass comparison

0

0.5

1

1.5

2

0 20 40 60 80 100 120Distance from Injector (mm)

Soot

Mas

s(m

icro

gms)

Expt.Model

Model predicted soot inception location→ Lift-off length position

Performance of two-step soot model

23 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Pickett & Siebers, 2004

Page 24: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

HCHO flame soot

10 mm 90 mm

100 mm0 mm

Heptaneinjection

C2H2 inception occurs at lift-off location

Inclusion of PAH chemistry needed for accurate prediction of soot form/oxid.

Performance of two-step soot model

24 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Sandia experiment

Model

Vishwanathan & Reitz,SAE 2008-01-1331

Pickett & Siebers, 2004

Page 25: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

Soot Modeling

25 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Page 26: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

Reduced PAH mechanismReduced PAH mechanism of Xi & Zhong, 2006 basedon detailed mechanism of Wang &Frenklach, 1997 wasintegrated (20 species and 52 reactions)A1 formation through propargyl radical (C3H3)Higher aromatics formed through HACA scheme(hydrogen abstraction, carbon addition)

Reaction Arrhenius parameters-A, n, E. (Units of A in mole-cm-sec-K and units of E in cal/mole)

C3H3 + C3H3 → A1 2.0E+12, 0.0, 0.0

A1- + C4H4 ↔ A2 + H 2.50E+29, -4.4, 26400.0

A1+ A1-↔ P2 + H 1.10E+23, -2.9, 15890.0

A2-1 + C4H4 ↔ A3 + H 2.50E+29, -4.4, 26400.0

A1C2H* + A1 ↔ A3 + H 1.10E+23, -2.9, 15890.0

A3-4 + C2H2↔ A4 + H 3.00E+26, -3.6, 22700.0

A1 = benzene, A2 = naphthalene, P2 = biphenyl, A3 = phenanthrene, A4= pyrene, A1- = phenyl,A2-1 = 1-naphthyl, A3-4 = 4-phenanthryl, A1C2H* = phenylacetylene radical

Vishwanathan & Reitz, ASME 2009

26 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Page 27: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

Amount of dry-carbon mass locked-up in aromatic precursors smallcompared to measured soot

PAH species

0 20 40 60 80 1001E-5

1E-4

1E-3

0.01

0.1

1Expt. soot mass

A4

A3

A2

A1

C2H2

Soo

t/Car

bon

mas

sin

prec

urso

rs(

g)

Distance from Injector (mm.)

15% O2

X=0 mm X=85 mm

Soot mass fraction

15% O2, A3 is precursor

Expt.

CFD

Improvement in soot location

Reduced PAH mechanism implemented considering up to 4 aromatic rings (pyrene)- A3 (Phenanthrene) as precursor for formation

~ peak of 0.016 ppm

27 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Vishwanathan & Reitz, ASME 2009

Sandia expts: Pickett & Idicheria, 2006

Page 28: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

Soot model implementation in KIVA

1. Soot inception through A4:

2. C2H2 assisted surface growth:

3. Soot coagulation:

1 1 1ω -1= k [A ], k = 2000 {s }4

2 2 2 2 2

p

ω { }

N { }p

{

4 -1= k [C H ], k = 9.0 10 exp(-12100/T) S s

2 -1S = πd cm

1/36Y ρc(s)

d = cm}πρ Nc(s)

Surface area perunit volume

Particle size

Graphitization

YC(S) = soot mass fraction

N = soot number density (per cc)

ρC(S) = 2.0 gm/cm3

MC(S) = MW of carbon

Kbc = Boltzmann’s constant

Ca = agglomeration constant = 9

1ωC H (A ) 16C(s) + 5H16 10 4 2

2ωC(s) +C H 3C(s) + H2 2 2

3ωnC(s) C(s)n

3

1/6 1/26M ρY6K Tc(s) c(s) 1/6 11/6 -3 -1bcω = 2C [ ] [N] {particles cm s }a πρ ρ Mc(s) c(s) c(s)

Mono –disperse locally: All soot in a comp. cell have same diameter

28 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Vishwanathan & Reitz, CST 2010

Leung CNF 1991

Leung CNF 1991

Page 29: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

4. O2 assisted soot oxidation (NSC model):

5. OH assisted oxidation (Modified Fenimore and Jones model):

4c(s)

K PA O12 -3 -12ω = x+K P (1-x) S {mol cm s }B OM 1+K P 2Z O2

x = P (P + (K /K ))T BO O2 2-2 -1 -1K = 30.0 exp (-15800/T) {g cm s atm }A

-3 -2 -1 -1K = 8.0 10 exp (-7640/T) {g cm s atm }B5 -2 -1K = 1.51 10 exp (-49800/T) {g cm s }T

-1K = 27.0 exp (3000/T) {atm }Z

-1/25 OH OH

-3 -1ω = (12) 10.58 γ X T S {mol cm s }

x = fraction of A sites

(1-x) = fraction of B sites

PO2 = partial pressure of O2

KA,B,T,Z = rate constants

XOH = mole fraction of OH

γOH = OH collision efficiency = 0.13

41 ωC(s) + O CO22

52

1ωC(s) + OH CO + H

2

Soot model implementation in KIVA

29 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Vishwanathan & Reitz, CST 2010

Fenimore & Jones, 1967

Page 30: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

6. PAH-assisted surface-growth

k = number of carbon atoms and j = number of hydrogen atoms,

γks = 0.3 is the collision efficiency between soot and PAH, βks = collision frequency,

di = collisional diameter of PAH, dA = size of single aromatic ring = 1.393√3 Ǻ,

μi,j = Reduced mass of colliding species = Mass of PAH,

mi = mass of PAH expressed in terms of number of carbon atoms - k

Most models consider only mono-aromatic benzene as growth species.

6ωk,j 2 6 ks ks k,j

jC(s) + PAH C(s+k) + H , ω = γ β PAH N

2

2 3 -1bcks p PAH

i,j

πK Tβ = 2.2 (d + d ) cm s

2 μ

iPAH A

2md = d

3

Soot model implementation in KIVA

30 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Vishwanathan & Reitz, CST 2010

Page 31: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

7. Transport equations:

M = ρYc(s) (soot species density) and N (number density) with N being treatedas passive species

Thermophoresis term implemented as a source term

dnuci = 1.25 nm (~100 carbon atoms)

MM μ M μ T

M ξM SSC ρ ρ T

vt

πηξ=0.75 (1+ ) , η = 0.9

8

M 1 2 6 4 5 c(s)-3 -1S = 16ω+ 2ω +6ω - ω - ω M {g cm s } for ρYc(s)

M 1 3

Mc(s) -3 -1S = 16ω - ω {particles cm s } for NMnuci

π 3M = d ρ nuci nuci c(s)6

Thermophoresis Source termsdiffusionconvection

Soot model implementation in KIVA

31 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Vishwanathan & Reitz, CST 2010

Page 32: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

Soot mass and particle diameter predictions

22 20 18 16 14 12 10 8 60

10

20

30

40

50

60

70

80

90

100

Squares - amb = 30 kg/m3

Triangles - amb = 14.8 kg/m3

Expt. (Pickett and Idicheria, 2006)Mech-1 + PAH-1 without PAH induced growthMech-2 + PAH-1 without PAH induced growthMech-2 + PAH-1 with PAH induced growth

Tot

also

otm

ass

inje

t(

g)

Ambient % O2

PAH-1 (21 species and 52 reactions)PAH-2 (21 species and 208 reactions)

0 5 10 15 20 25 30 350

5

10

15

20

25

dnoz

= 100

%S

oot

ma

ss

dp (nm)

Pinj

= 190 MPa

Pinj

= 140 MPaP

inj= 90 MPa

Pinj

= 40 MPa

Effect of injection pressure

32 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Vishwanathan & Reitz, CST 2010

Page 33: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

SANDIA optical engine – HTC/LTC

Engine Parameter

Bore x stroke (cm) 13.97 x 15.24

Speed (rpm) 1200

Compression ratio (CR) 11.2:1

Swirl ratio 0.5

Number of nozzle holes 8

Orifice diameter (mm) 0.196

Included angle 152°

Fuel Diesel #2

Sector angle 45

HTC-diff./premixed

LTCEarly/late

Amb. O2 % 21 12.7

SOI -7/-5 -22/0

Pin (bar) 2.33/1.92 2.14/2.02

Tin (C) 111/47 90/70

Fuel (mg) 61 56

Pinj (bar) 1200 1600

Expt. Data: Singh, IJER 2007

33 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Vishwanathan & Reitz, CST 2010

Page 34: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

SANDIA optical engine – HTC/LTC

HTC-Diffusion

LTC-Early inj.

Diffusion to premixed combustion, soot ↓

HTC to LTC, soot ↓

In-cylinder soot formation/oxidation

Difference in HTC and LTC soot amountswell captured

-10 -5 0 5 10 15 20 25 30 35 40 45 500

2

4

6

8

10

12

14

16

18

20 HTC-DiffusionHTC-Long ignition delayLTC-Early injectionLTC-Late injection

Solid - Expt. (Singh et al. 2007)Dashed - Model Predicted

In-c

ylin

ders

oot(

g/kg

-f)

CAD ATDC

-50 -40 -30 -20 -10 0 10 20 30 40 500

2

4

6

8

10 Expt. (Singh et al. 2007)Model Predicted

CAD ATDC

Pre

ssur

e(M

Pa)

0200400600

8001000120014001600180020002200

2400H

RR

(J/D

eg)

-50 -40 -30 -20 -10 0 10 20 30 40 500

2

4

6

8

10

HR

R(J

/Deg

)

Expt. (Singh et al. 2007)Model Predicted

Pre

ssur

e(M

Pa)

CAD ATDC

0

100

200

300

400

500

600

700

800

900

1000

34 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions

Vishwanathan & Reitz, CST 2010

Page 35: Reciprocating Internal Combustion Engines Lecture... · 2 bond strength 12 CEFRC6 June 28 ... ch+ch2  h+c2h2 4.000E+13 .00 .0 ch+ch3  h+c2h3 3.000E+13 .00 .0 ch+ch4

Summary and Future directions

Integration of soot model with multi-component vaporization and chemistry models

Extension to GDI and H/P/RCCI

Organic fraction modeling:OF correlates with premixedness

Soot diameter comparisons with TEMmeasurements obtained from variouscombustion modes

InceptionH2 +

C2H2 assisted surfacegrowth

Coagulation

Coagula

tion

Oxidation by OH

Oxidation by O2

+ CO+ H2

Gasoline/Diesel

Fuel-aromatic assisted

surface growth

H2 +

Need development/improvement

Fuel breakdown + fuelaromatic led PAH growth

35 CEFRC6 June 28, 2012

Hour 6: Heat transfer, NOx and Soot Emissions