第47回 農業農村工学会 土壌物理研究部会...
TRANSCRIPT
第 47 回 農業農村工学会 土壌物理研究部会 研究集会
HYDRUS-1D の新機能の紹介と今後の展開
平成 20 年 10 月 19 日（日）
主催：農業農村工学会土壌物理研究部会
会場：三重大学 三翠ホール
目 次
１． HYDRUS-1D の新機能とその適用事例（演習） －土中液状水・水蒸気・熱同時移動－
東京農工大学 斎藤広隆 ・・・・・・・・・・・・・・・・・・・・・・・・・・・・１
カリフォルニア大学リバーサイド校 坂井勝
２．多成分化学物質移動予測プログラム HP1 の概要
三重大学 取出伸夫・陳代文・Dimitar Antonov ・・・・・・・・・・・16
３．HP1 を用いた形態変化を伴う土中の窒素移動（演習）
三重大学 取出伸夫・Dimitar Antonov ・・・・・・・・・・・・・・・・・・・26
４． マルチステップ法による水分移動特性の推定
鳥取大学 井上光弘 ・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・・105
５．負圧浸入計による表層土の水分移動特性の推定
東京農工大学大学院連合農学研究科 朝田景 ・・・・・・・・・・・125
部会の歴史 ・・・・・・・・・・・・・・・・・・・131
規約 ・・・・・・・・・・・・・・・・・・・132
HP
1:H
P1:
A C
OU
PLE
DN
UM
ER
ICA
LH
P1:
HP
1:A
CO
UP
LED
NU
ME
RIC
AL
CO
DE
FOR
VA
RIA
BLY
SATU
RA
TED
WA
TER
FLO
W,
SOLU
TETR
AN
SPO
RT
AN
DSO
LUTE
TRA
NSP
OR
T, A
ND
BIO
GE
OC
HE
MIS
TRY
INSO
ILSY
STE
MS
Nob
uo T
orid
e, D
imita
r Ant
onov
, Dai
wen
Che
nN
obuo
Tor
ide,
Dim
itar A
nton
ov, D
aiw
en C
hen
Mie
Uni
vers
ityM
ie U
nive
rsity
Irri
gati
on &
Dra
inag
e So
ciet
y, S
oil P
hysi
cs M
eeti
ng
Oct
ober
19,
200
8
OU
TLIN
EO
UTL
INE
OU
TLIN
EO
UTL
INE
Intr
oduc
tion:
Why
Cou
pled
Rea
ctiv
e Tr
ansp
ort M
odel
s?In
trod
uctio
n: W
hy C
oupl
ed R
eact
ive
Tran
spor
t Mod
els?
Intr
oduc
tion:
Why
Cou
pled
Rea
ctiv
e Tr
ansp
ort M
odel
s?In
trod
uctio
n: W
hy C
oupl
ed R
eact
ive
Tran
spor
t Mod
els?
HP1
: HYD
RUS1
DH
P1: H
YDRU
S1D
--PH
REEQ
CPH
REEQ
CQQ
Appl
icat
ion
of th
e co
deAp
plic
atio
n of
the
code
Wha
t is a
Cou
pled
num
eric
al co
de fo
r rea
ctiv
e W
hat i
s a C
oupl
ed n
umer
ical
code
for r
eact
ive
tran
spor
t mod
elin
g?tr
ansp
ort m
odel
ing?
tran
spor
t mod
elin
g?tr
ansp
ort m
odel
ing?
Coup
led
num
eric
al co
deCo
uple
d nu
mer
ical
code
HP
1H
P1
Biog
eoch
emic
al co
de:
Hyd
rolo
gica
l cod
e:w
ater
hea
t an
d ch
emic
al re
actio
ns
wat
er, h
eat,
and
solu
te tr
ansp
ort
PH
RE
EQ
CP
HR
EE
QC
PH
RE
EQ
CP
HR
EE
QC
HY
DR
US
HY
DR
US
HY
DR
US
HY
DR
US
QQQQH
YD
RU
SH
YD
RU
SH
YD
RU
SH
YD
RU
S
Cycl
ing
of m
ajor
and
trac
e el
emen
ts in
soil
Cycl
ing
of m
ajor
and
trac
e el
emen
ts in
soil--
plan
t pl
ant
syst
ems
syst
ems
H
hi
l/h
il
i
syst
ems
syst
ems
Het
erog
eneo
us p
hysi
cal/c
hem
ical
pro
pert
ies
Wat
er fl
ow u
nder
rain
fall
–ev
apor
atio
n co
nditi
ons
Catio
n ex
chan
ge p
roce
sses
Surf
ace
com
plex
atio
n
Prec
ipita
tion/
diss
olut
ion
Prec
ipita
tion/
diss
olut
ion
Vola
tiliz
atio
n
Root
gro
wth
and
wat
er u
ptak
e
Upt
ake
of m
etal
s by
plan
tsU
ptak
e of
met
als b
y pl
ants
Soils
are
ope
n sy
stem
sSo
ils a
re o
pen
syst
ems
Soils
are
ope
n sy
stem
sSo
ils a
re o
pen
syst
ems
Thus
:Th
us:
chan
ging
geo
chem
ical
cond
ition
s do
not o
nly
resu
lt fr
om st
atic
geo
chem
ical
reac
tions
(“ba
tch”
) fr
om st
atic
geo
chem
ical
reac
tions
(ba
tch
)
But a
lso:
Bu
t als
o: fr
omAm
ount
of a
vaila
ble
soil
wat
er
Chan
ging
gro
undw
ater
tabl
e
Gh
il
diti
f
t fl
Geo
chem
ical
cond
ition
s of w
ater
flow
Tran
sien
t flo
w co
nditi
ons
Tran
sien
t flo
w co
nditi
ons ⇒⇒
tran
sien
t tr
ansi
ent
geoc
hem
ical
cond
ition
sge
oche
mic
al co
nditi
ons((
exam
ple
exam
ple))
geoc
hem
ical
cond
ition
sge
oche
mic
al co
nditi
ons((
exam
ple
exam
ple))
pHva
riatio
nsof
soil
wat
erun
dert
heat
mos
pher
icco
nditi
on:
pHva
riatio
nsof
soil
wat
erun
dert
heat
mos
pher
icco
nditi
on:
pH v
aria
tions
of s
oil w
ater
und
er th
e at
mos
pher
ic c
ondi
tion:
pH v
aria
tions
of s
oil w
ater
und
er th
e at
mos
pher
ic c
ondi
tion:
owat
er c
onte
nt v
aria
tions
indu
ce p
H v
aria
tions
(dry
soi
l ⇒lo
w p
H)
opH
var
iatio
ns ⇒
vari
atio
ns in
sor
ptio
n po
tent
ial (
low
pH
⇒lo
w s
orpt
ion)
opH
var
iatio
ns ⇒
vari
atio
ns in
sor
ptio
n po
tent
ial (
low
pH
⇒lo
w s
orpt
ion)
(from
HP1
Tra
inin
g C
ours
e ha
ndou
ts. 2
006.
Mol
, Bel
gium
)
pH e
ffect
s on
the
dist
ribu
tion
coef
ficie
nt
pH e
ffect
s on
the
dist
ribu
tion
coef
ficie
nt KK
ddfo
r fo
r U
rani
um a
dsor
ptio
nU
rani
um a
dsor
ptio
n((e
xam
ple
exam
ple))
Ura
nium
ads
orpt
ion
Ura
nium
ads
orpt
ion
((exa
mpl
eex
ampl
e))
(from
HP1
Tra
inin
g C
ours
e ha
ndou
ts. 2
006.
Mol
, Bel
gium
)
At le
ast o
ne o
rder
of m
agni
tude
var
iatio
n in
KK
Proc
ess u
nder
stan
ding
and
ass
essm
ent o
f Pr
oces
s und
erst
andi
ng a
nd a
sses
smen
t of
pollu
tant
mig
ratio
npo
lluta
nt m
igra
tion
pollu
tant
mig
ratio
npo
lluta
nt m
igra
tion
Requ
ires
a co
uple
d re
activ
e tr
ansp
ort m
odel
(RTM
)a
coup
led
reac
tive
tran
spor
t mod
el (R
TM)
W fl
Wat
er fl
ow
Mul
ticom
pone
nt so
lute
tran
spor
t
Biog
eoch
emic
al p
roce
sses
and
reac
tions
(e.g
., ni
trog
en cy
cle,
ca
rbon
cycl
e, e
tc.)
Inte
ract
ion
with
bio
sphe
re (v
eget
atio
n), g
roun
dwat
er, s
urfa
ce
wat
er (e
.g.,
run
off)
Wh
Wha
t are
at a
refu
lly co
uple
d m
odel
s?fu
lly co
uple
d m
odel
s?W
hW
hat a
reat
are
fully
coup
led
mod
els?
fully
coup
led
mod
els?
Fully
coup
led
mod
els c
omba
in tw
o Fu
lly co
uple
d m
odel
s com
bain
two
inde
pend
ent
inde
pend
entt
ools
:to
ols:
Gro
undw
ater
flow
mod
els
Gro
undw
ater
flow
mod
els (
e.g.
HYD
RUS,
VS2
DI,
MO
DFL
OW
, et
c. ) and
and
Chi
l i
d
l
Chi
l i
d
l (
Chem
ical
reac
tion
mod
els
Chem
ical
reac
tion
mod
els (
e.g.
PH
REEQ
C, M
INTE
QA2
, EQ
3NR,
etc
.)
Why
fully
coup
led
mod
els a
nd n
ot g
eoch
emic
al
Why
fully
coup
led
mod
els a
nd n
ot g
eoch
emic
al
mod
els?
mod
els?
mod
els?
mod
els?
Addi
ng d
iffus
ive
and
disp
ersi
ve tr
ansp
ort
Addi
ng p
hysi
cal /
spat
ial/
hete
roge
neity
(e.g
. hyd
raul
icpa
ram
eter
s)
Coup
ling
with
tim
e-de
pend
ent p
roce
sses
as h
eat t
rans
fer,
evol
vin g
med
ium
pro
pert
ies
gp
p
Prov
idin
g in
form
atio
n on
the
spat
ial d
istr
ibut
ion
of
vari
able
s and
pro
cess
esva
riab
les a
nd p
roce
sses
Why
fully
coup
led
mod
els a
nd n
ot cl
assi
cal
Why
fully
coup
led
mod
els a
nd n
ot cl
assi
cal
hydr
olog
ical
mod
els?
hydr
olog
ical
mod
els?
hydr
olog
ical
mod
els?
hydr
olog
ical
mod
els?
Addi
ng m
echa
nist
ic m
odel
s for
sorp
tion
and
thei
r effe
ct o
n ch
emic
al m
obili
tyc
eca
o
y
Addi
ng e
ffect
s of a
queo
us co
mpl
exat
ion
and
new
spec
ies
on ch
emic
al m
obili
tyon
chem
ical
mob
ility
Conv
ersi
on o
f con
tam
inan
ts v
ia b
ioch
emic
al re
actio
ns in
ll
l d
il
i
kpa
ralle
l and
sequ
entia
l rea
ctio
n ne
twor
ks
Addi
ng d
isso
lutio
n/pr
ecip
itatio
n an
d th
eir e
ffect
on
adso
rptio
n
Wha
t is
Wha
t is H
PH
P11??
Wha
t is
Wha
t is H
PH
P11??
HP
1H
P 1
HP
1H
P 1
A Co
uple
d N
umer
ical
Cod
e A
Coup
led
Num
eric
al C
ode
ŠŠ(J
acqu
es a
nd Š
imůn
ek, 2
005)
(Jac
ques
and
Šimůn
ek, 2
005)
HHYD
RUS
YDRU
S--1D1D
(Šimůn
ek e
t al.,
199
8):
PPH
REEQ
CH
REEQ
C(P
arkh
urst
and
App
elo,
199
9):
Com
pute
rpr
ogra
mfo
rsi
mul
atin
gw
ater
,he
atan
dso
lute
mov
emen
tin
one-
dim
ensi
onal
Com
pute
r pro
gram
for s
imul
atin
g bi
ogeo
chem
ical
reac
tions
.m
ovem
ent
inon
edi
men
sion
alva
riab
lysa
tura
ted
med
ia.
HYD
RUS
HYD
RUS
1D fe
atur
es1D
feat
ures
HYD
RUS
HYD
RUS--
1D fe
atur
es1D
feat
ures
Vari
able
satu
rate
d w
ater
flow
Va
riab
le sa
tura
ted
wat
er fl
ow
Solu
te tr
ansp
ort
Solu
te tr
ansp
ort
Hea
t tra
nspo
rtH
eat t
rans
port
Root
wat
er u
ptak
eRo
ot w
ater
upt
ake
PHRE
EQC
feat
ures
PHRE
EQC
feat
ures
PHRE
EQC
feat
ures
PHRE
EQC
feat
ures
Aque
ous c
ompl
exat
ion
Aque
ous c
ompl
exat
ion
Catio
nCa
tion
exch
ange
exch
ange
Surf
ace
com
plex
atio
n Su
rfac
e co
mpl
exat
ion
––di
ffuse
dou
ble
laye
r mod
el a
nddi
ffuse
dou
ble
laye
r mod
el a
ndSu
rfac
e co
mpl
exat
ion
Surf
ace
com
plex
atio
n ––
diffu
se d
oubl
e la
yer m
odel
and
diffu
se d
oubl
e la
yer m
odel
and
non
non--
elec
tros
tatic
elec
tros
tatic
surf
ace
com
plex
atio
n m
odel
surf
ace
com
plex
atio
n m
odel
PPrec
ipita
tion/
diss
olut
ion
reci
pita
tion/
diss
olut
ion
PPrec
ipita
tion/
diss
olut
ion
reci
pita
tion/
diss
olut
ion
Chem
ical
kin
etic
sCh
emic
al k
inet
ics
Redo
x re
actio
nsRe
dox
reac
tions
Biol
ogic
al re
actio
nsBi
olog
ical
reac
tions
PHRE
EQC
PHRE
EQC:
: Fun
dam
enta
lsFu
ndam
enta
lsPH
REEQ
CPH
REEQ
C: : F
unda
men
tals
Fund
amen
tals
PH
RE
EQ
CP
HR
EE
QC
isis::
AAcco
mpu
ter
ompu
ter
prog
ram
prog
ram
for
for
bio
biog
eoch
emic
alge
oche
mic
alre
acti
ons
reac
tion
s,,ba
sed
base
donon
the
thelaw
lawofofmass
massaction
action
..
El
El
Fth
ti2+
2-C
SO2H
OC
+SO
2HO
+Ex
ampl
eEx
ampl
e::Fo
rthe
reac
tion
:
appl
ying
the
law
ofm
ass
actio
ngi
ves:
2+2
42
42
CaS
O2H
O =
Ca
+ SO
2HO
⋅+ [
]22+
2-C
aSO
HO
⎡⎤⎡
⎤⎣
⎦⎣⎦
appl
ying
the
law
ofm
ass
actio
ngi
ves:
[]
42
-4.6
42
Ca
SOH
O=1
0C
aSO
2HO
K⎡
⎤⎡⎤
⎣⎦⎣
⎦=
⎡⎤
⋅⎣
⎦
whe
reK
isth
eeq
uilib
rium
cons
tant
and
“[]“
repr
esen
tsco
ncen
trat
ion
PHRE
EQC
Exam
ple:
Sol
ubili
ty o
f Gyp
sum
PHRE
EQC
Exam
ple:
Sol
ubili
ty o
f Gyp
sum
ddi
1 li
dd
i 1
li
addi
ng 1
lite
r wat
erad
ding
1 li
ter w
ater
(at 2
5(a
t 25℃℃
))G
ypsu
mC
aC
a2+2+,
SO
, S
O4422--
(at 2
5(a
t 25℃℃
))C
aSO
CaS
O44⋅⋅2
H2H22OO
Q1:
Ift
he so
lutio
n is
ats
atur
ated
stat
e, w
hat i
s the
conc
entr
atio
n of
SO2-
(or C
a2+ )
in th
e liq
uid
phas
e?SO
42(o
r Ca2
+ )in
the
liqui
d ph
ase?
Q2:
If 0
.001
mol
CaC
l 2is
add
ed to
the
satu
rate
d so
lutio
n, w
hat i
s Q
2: I
f 0.0
01 m
ol C
aCl 2
is a
dded
to th
e sa
tura
ted
solu
tion,
wha
t is
the
SO42-
conc
entr
atio
n in
equ
ilibr
ium
?
Q3:
If r
epea
tthe
add
ition
of
0.00
1mol
CaC
l 210
tim
es, w
hatw
ill b
eth
e eq
uilib
rium
SO
42-co
ncen
trat
ion?
Resu
ltsRe
sults
22
22
42
42
CaS
O2H
OC
aSO
2HO
+−
⋅↔
++
Low
solu
bilit
y of
gyp
sum
lead
s to
the
solu
bilit
y pr
oduc
t as
[]2
22 4
24
62
24
6C
aSO
HO
10C
SO10
KK
+−
+−
−−
⎡⎤⎡
⎤⎣
⎦⎣⎦
⎡⎤⎡
⎤
ygy
py
p
[]
[]
4.6
42
22
4.6
410
CaS
O2H
OC
aSO
10K
K+
−−
−⎣
⎦⎣⎦
==
⎡⎤⎡
⎤=
=⎣
⎦⎣⎦
⇒⋅
Q1:
Sub
stitu
ting
i
nto
the
solu
bilit
y pr
oduc
t res
ults
in:
22
4S
OC
a−
+⎡
⎤⎡
⎤=
⎣⎦
⎣⎦
222
22
4.6
24
44
Ca
SOSO
10.
0050
1(m
ol/
0SO
l)K
+−
−−
−⎡
⎤⎡⎤
⎡⎤
⎡⎤
==
=⇒
=⎣
⎦⎣⎦
⎣⎦
⎣⎦
Resu
ltsRe
sults
Q2:
Sam
e am
ount
of Δ
xfo
r Ca2+
and
SO42-
prec
ipita
tes a
t the
new
equi
libriu
mH
ence
the
new
conc
entra
tions
can
begi
ven
aseq
uilib
rium
. Hen
ce th
e ne
w c
once
ntra
tions
can
be
give
n as
[Ca2+
]=(0
.005
01+0
.001
-Δ
x)m
ol/l,
a
nd [
SO
42-]=
(0.0
0501
-Δ
x)m
ol/l
Subs
titut
ing
thes
e co
ncen
tratio
n in
to th
e so
lubi
lity
prod
uct l
eads
to
()(
)4.
62
2 4C
aSO
0.00
601
0.00
501
01n
en
ex
xK
+−
−−
−⎡
⎤⎡
⎤=
=⎣
⎦⎣
⎦−Δ
−Δ
=
0.00
048
(mol
/l)
x⇒
Δ=
2C
000
601
000
553
(l/
l)+
⎡⎤
Δ2 2
Ca
0.00
601
0.00
553
(mol
/l)
ne
x+
−⎡
⎤=
−Δ
=⎣
⎦
⎡⎤
2 4SO
0.00
501
0.00
453
(mol
/l)
ne
x−
−⎡
⎤=
−Δ
=⎣
⎦
Q3:
Usi
ngth
ePH
REE
QC
code
Resu
ltsRe
sults
Q 3
: U
sing
the
PHR
EEQ
C c
ode.
PHRE
EQC
PHRE
EQC:
: Gen
eral
des
crip
tion
Gen
eral
des
crip
tion
PHRE
EQC
PHRE
EQC:
: Gen
eral
des
crip
tion
Gen
eral
des
crip
tion
PHRE
EQC
PHRE
EQC
can
can
sim
ulat
esi
mul
ate::
(i)eq
uilib
rium
reac
tions
oaq
ueou
scom
plex
atio
n(r
eact
ions
inpo
re-w
ater
)
oca
tion
exch
ange
(on
clay
,org
anic
mat
ter,
etc.)
osu
rfac
eco
mpl
exat
ion
(e.g
.iro
nox
yhyd
roxi
des)
om
iner
aldi
ssol
utio
n/pr
ecip
itatio
n,et
c.
PHRE
EQC
PHRE
EQC:
: Gen
eral
des
crip
tion
Gen
eral
des
crip
tion
PHRE
EQC
PHRE
EQC:
: Gen
eral
des
crip
tion
Gen
eral
des
crip
tion
El
El
ilib
iili
bi
iiEx
ampl
eEx
ampl
eeq
uilib
rium
equi
libri
umre
actio
nre
actio
n
Na+
Ca2+
catio
nex
chan
gepr
oces
s:N
a+-C
a2+
catio
nex
chan
gepr
oces
s:+
2+2
Na
+1/
2Ca-
X
Na-
X+
1/2C
a↔
whe
reXX--
repr
esen
tsth
eam
ount
ofex
chan
gesi
tes[
mol
/kg
soil]
and
the
law
ofm
ass
actio
ngi
ves: [
]2+
NX
1/2C
⎡⎤
[] [
]
2+
Na/
Ca
+2
Na-
X1/
2Ca
=
N
a1/
2Ca-
X
⎡⎤
⎣⎦
⎡⎤
⎣⎦
K
whe
reK
Na/
Cais
the
equi
libri
umco
nsta
ntan
d“[
]“re
pres
ents
conc
entr
atio
n
PHRE
EQC
PHRE
EQC:
: Gen
eral
des
crip
tion
Gen
eral
des
crip
tion
PHRE
EQC
PHRE
EQC:
: Gen
eral
des
crip
tion
Gen
eral
des
crip
tion
PHRE
EQC
PHRE
EQC
can
can
sim
ulat
esi
mul
ate::
(ii)k
inet
icre
actio
nso
degr
adat
ion
reac
tions
(e.g
.,ni
grog
ency
cle:
Org
-N→
NH
4+ →N
O3- →
N2)
oox
idat
ion-
redu
ctio
nre
actio
ns(e
.g.,
pyri
te(F
eS2)
oxid
atio
n)2
+2
22
34
FeS
+15
/4O
+7/
2HO
Fe(
OH
)+
2SO
+4H
−→
ora
dioa
ctiv
ede
cay
(ura
nium
-238
chai
n:U
-238→
U-2
34→
Th-2
30→
Ra-2
26)
22
23
4F
eS
15/
4O
7/2
HO
Fe(
OH
) 2
SO
4
H→
PHRE
EQC
PHRE
EQC:
: Gen
eral
des
crip
tion
Gen
eral
des
crip
tion
PHRE
EQC
PHRE
EQC:
: Gen
eral
des
crip
tion
Gen
eral
des
crip
tion
Exam
ple
Exam
ple
kine
ticki
netic
reac
tion
reac
tion
Exam
ple
Exam
ple
kine
ticki
netic
reac
tion
reac
tion
Nitr
ogen
tran
sfor
mat
ion
proc
ess:
Fert
ilize
rO
rg_N
Amm
oniu
mN
H4+
Nitr
ate
NO
3-N
itrog
en g
asN
2
with
the
first
-ord
erra
tede
grad
atio
nre
actio
ns:
Org
-Nd
+N
Hd
-N
Od
whe
rean
dar
eth
efir
stor
derr
ate
cons
tant
s
Org
-NO
rg-N
Org
Nd
dtμ
−=−
4
+4
4N
HN
HO
rg-N
Org
NN
H
ddt
μμ
+−
=−
+3
4
-+
33
4N
ON
ON
HN
ON
H
ddt
μμ
−−
=−
+
whe
reµ O
rg-N
,µN
H4,a
ndµ N
O3
are
the
first
-ord
erra
teco
nsta
nts.
InPH
REEQ
CPH
REEQ
C,th
era
teco
nsta
ntµ
coul
dbe
func
tion
ofth
eQQ
,µ
tem
pera
ture
.
PHRE
EQC
PHRE
EQC:
: Gen
eral
des
crip
tion
Gen
eral
des
crip
tion
PHRE
EQC
PHRE
EQC:
: Gen
eral
des
crip
tion
Gen
eral
des
crip
tion
PHRE
EQC
PHRE
EQC
can
can
sim
ulat
esi
mul
ate::
(iii)
mix
edeq
uilib
rium
/kin
etic
reac
tions
(iii)
mix
edeq
uilib
rium
/kin
etic
reac
tions
och
ain
reac
tions
(mod
eled
aski
netic
type
)in
clud
ing
adso
rbed
phas
e(m
odel
edas
equi
libri
umty
pe)
etc
phas
e(m
odel
edas
equi
libri
umty
pe),
etc.
PHRE
EQC
PHRE
EQC:
: Gen
eral
des
crip
tion
Gen
eral
des
crip
tion
PHRE
EQC
PHRE
EQC:
: Gen
eral
des
crip
tion
Gen
eral
des
crip
tion
PHRE
EQC
PHRE
EQC
ti
dt
bith
hi
ld
fiiti
(i
PHRE
EQC
PHRE
EQC
cont
ains
data
base
sw
ithch
emic
alde
finiti
ons
(spe
cies
,co
mpl
exes
,m
iner
also
lubi
lity,
etc.
)an
dco
nsta
nts
need
edto
doth
eca
lcul
atio
ns.
The
conv
ectio
nTh
e co
nvec
tion
disp
ersi
on
disp
ersi
on e
quat
ion
equa
tion
(CD
E) in
(C
DE)
in H
P1
HP1
Th
l l
i i
HP1
i
The
conv
ectio
nTh
e co
nvec
tion––
disp
ersi
on
disp
ersi
on e
quat
ion
equa
tion
(CD
E) in
(C
DE)
in H
P1
HP1
The
gene
ral s
olut
e tr
ansp
ort e
quat
ion
in H
P1 is
:
li
li
li
wc
cc
DS
Rθ
θ∂
∂∂
⎛⎞
∂⎜
⎟
whe
re
,,
,,
li
li
li
wr
ii
Dq
Sct
xx
xR
θ⎛⎞
=−
−+
⎜⎟
∂∂
∂∂
⎝⎠
whe
re
ii(=
1,…
Nm
)is
the
aque
ous
spec
ies
num
ber
(Nm
isth
eto
tal
num
ber
ofaq
ueou
ssp
ecie
s),
ih
[ML
3 ]cc l,
il,i:a
queo
usco
ncen
trat
ion
phas
e[M
L-3 ],
ƟƟ:v
olum
etri
cwat
erco
nten
t[L3
L-3 ],
DDww
:diff
usio
n-di
sper
sion
coef
ficie
nt[L
2 T-1
]DD
:diff
usio
n-di
sper
sion
coef
ficie
nt[L
T],
qq:w
ater
flux
[LT-
1 ],SS
:wat
erup
take
term
[L3 L
-3T-
1 ],cc r,
ir,i:t
heco
ncen
trat
ion
ofth
esi
nkte
rm[M
L-3 ],
and
RR ii:g
ener
also
urce
/sink
term
due
toge
oche
mic
alre
actio
ns[M
L-3 T
-1].
Sour
ce/S
ink
Term
Sour
ce/S
ink
Term
RRSo
urce
/Sin
k Te
rmSo
urce
/Sin
k Te
rmRRii
The
gene
ral s
ourc
e/si
nk te
rm RR
iire
pres
ents
any
chan
ge o
f the
so
il s y
stem
due
to th
e bi
ogeo
chem
ical
pro
cess
es, a
nd n
amel
y:y
gp
,y
equi
libri
umho
mog
eneo
us a
nd h
eter
ogen
eous
reac
tions
,
kine
ticho
mog
eneo
us a
nd h
eter
ogen
eous
reac
tions
,
mix
edeq
uilib
rium
-ki
netic
reac
tions
.q
HP1
coup
ling
proc
edur
eH
P1 co
uplin
g pr
oced
ure
HP1
coup
ling
proc
edur
eH
P1 co
uplin
g pr
oced
ure
Coup
ling
met
hod:
non
-iter
ativ
e se
quen
tial a
ppro
ach
(wea
k co
uplin
g)
With
in a
sing
le ti
me
step
:W
ithin
a si
ngle
tim
e st
ep:
•So
lve
wat
er fl
ow e
quat
ion
(HYD
RUS
(HYD
RUS)
Solv
e he
at tr
ansp
ort e
quat
ion
(HYD
RUS
HYD
RUS)
•So
lve
heat
tran
spor
t equ
atio
n (H
YDRU
SH
YDRU
S)•
Solv
e CD
E fo
r sol
ute
tran
spor
t lik
e in
ert c
ompo
nent
s (H
YDRU
SH
YDRU
S)C
ll
t
iti
ili
bi
ti
kiti
ti
t
•
Calc
ulat
e sp
ecia
tions
, equ
ilibr
ium
reac
tions
,kin
etic
reac
tions
, etc
. …
for e
ach
cell
(PH
REEQ
CPH
REEQ
C)
HP1
cH
P1 co
uplin
g ou
plin
g ppr
oced
ure
roce
dure
HP1
cH
P1 co
uplin
g ou
plin
g ppr
oced
ure
roce
dure
,,
,,
li
li
li
wr
ii
cc
cD
qSc
tx
xx
Rθ
θ∂
∂∂
⎛⎞
∂=
−−
+⎜
⎟∂
∂∂
∂⎝
⎠
Firs
tFi
rst
Firs
tFi
rst
Seco
ndSe
cond
Seco
ndSe
cond
Firs
tFi
rst
Firs
tFi
rst
Seco
ndSe
cond
Seco
ndSe
cond
PHRE
EQC
PHRE
EQC
(geo
chem
ical
reac
tions
par
t)(g
eoch
emic
al re
actio
ns p
art)
HYD
RUS
HYD
RUS--
1D1D(p
hysi
cal t
rans
port
par
t)(p
hysi
cal t
rans
port
par
t)
Initi
al co
nditi
ons
SSCH
EMAT
ICCH
EMAT
ICO
FO
FTH
ETH
EM
OD
ELLI
NG
MO
DEL
LIN
G,
,i
ii
iq
Cc
cθ
ν=
+∑ reac
tions
Star
t a n
ew ti
me
step
t=
t i+1
MO
DEL
LIN
GM
OD
ELLI
NG
APPR
OAC
HAP
PRO
ACH
OF
OF
HP1
HP1
reac
tions
sep
tt i+
1
Wat
er fl
ow
HYHY
θW
ater
flow
Solu
te tr
ansp
ort (
no re
actio
n)
YDRUSYDRUS
11
,i
iqθ
++
0C
Solu
te tr
ansp
ort (
no re
actio
n)
0i
CC
CΔ
=−
PHPH
1i
C+
Geo
chem
ical
reac
tions
, RRii
1
11
i
i
i
iC
C
c
CC c
+
++
=
Δ
+∑
νHREEQCHREEQC
reac
tions
End
CC
yes
no
HP1
cH
P1 co
uplin
g ou
plin
g ppr
oced
ure
roce
dure
HP1
cH
P1 co
uplin
g ou
plin
g ppr
oced
ure
roce
dure
HYD
RUS
HYD
RUS
1D1DH
YDRU
SH
YDRU
S--1D1D
(non
reac
tive
solu
te
(non
reac
tive
solu
te
tran
spor
t in
the
prof
ile)
tran
spor
t in
the
prof
ile)
At e
ach
node
, PH
REEQ
C At
eac
h no
de, P
HRE
EQC
eval
uate
s che
mic
al re
actio
ns.
eval
uate
s che
mic
al re
actio
ns.
HP1
cH
P1 co
uplin
g ou
plin
g ppr
oced
ure
roce
dure
HP1
cH
P1 co
uplin
g ou
plin
g ppr
oced
ure
roce
dure
The
tota
lm
ass
bala
nce
for
the
geoc
hem
ical
reac
tions
atg
each
node
isco
nsid
ered
inth
ePH
REEQ
Cm
odul
e
Sinc
eex
plic
ittim
esc
hem
eis
used
,sm
allΔ
tisn
eces
sary
The
coup
ling
proc
edur
eis
inef
ficie
ntan
dtim
eco
nsum
ing
The
coup
ling
proc
edur
eis
inef
ficie
ntan
dtim
e-co
nsum
ing
Appl
icat
ion
Appl
icat
ion
of th
e of
the
ccodeod
eAp
plic
atio
nAp
plic
atio
nof
the
of th
e cco
deode
Tran
spor
tofh
eavy
met
als
(Zn2
+ ,Pb
2+,a
ndCd
2+)s
ubje
ctto
mul
tiple
catio
ne
chan
gem
ultip
leca
tion
exch
ange
Tran
spor
twith
min
eral
diss
olut
ion
ofam
orph
ous
SiO
2an
dTr
ansp
ortw
ithm
iner
aldi
ssol
utio
nof
amor
phou
sSi
O2
and
gibb
site
(Al(O
H) 3)
Hea
vym
etal
tran
spor
tin
aso
ilw
itha
pH-d
epen
dent
catio
nex
chan
geco
mpl
ex
Appl
icat
ion
Appl
icat
ion
of th
e of
the
ccodeod
eAp
plic
atio
nAp
plic
atio
nof
the
of th
e cco
deode
Infil
trat
ion
ofa
hype
ralk
alin
eso
lutio
nin
acl
aysa
mpl
ein
clud
ing
kine
ticpr
ecip
itatio
n-di
ssol
utio
nof
kaol
inite
incl
udin
gki
netic
prec
ipita
tion-
diss
olut
ion
ofka
olin
ite,
illite
,qua
rtz,
calc
ite,d
olom
ite,g
ypsu
m,h
ydro
talc
ite,a
ndse
piol
itep
Long
-term
tran
sien
tflo
wan
dtr
ansp
ort
ofm
ajor
catio
ns(N
+K
+C
2+d
M2+
)d
hl
(Cd2
+Z
2+(N
a+,
K+ ,
Ca2+
,an
dM
g2+ )
and
heav
ym
etal
s(C
d2+ ,
Zn2+
,an
dPb
2+)i
na
soil
prof
ile
Kin
etic
biod
egra
datio
nof
NTA
/nitr
ilotr
iace
tate
/(bi
omas
s,co
balt))
Appl
icat
ion
Appl
icat
ion
of th
e of
the
ccodeod
eAp
plic
atio
nAp
plic
atio
nof
the
of th
e cco
deode
Tran
spor
tof
TNT
/trin
itrot
olue
ne;
trot
yl/
and
itsda
ught
erpr
oduc
tsda
ught
erpr
oduc
ts
Ura
nium
tran
spor
tin
agri
cultu
ral
field
soil
(exa
mpl
ep
g(
pco
nsid
ers
surf
ace
com
plex
atio
nre
actio
nsdu
eto
Fe-
oxid
es)
Hor
izon
tali
nfilt
ratio
nan
dad
sorp
tion
ofpi
gger
yen
fluen
t
HP1
H
P1 su
mm
ary
sum
mar
yH
P1
HP1
sum
mar
ysu
mm
ary
Tool
that
inte
grat
es p
hysi
cal –
chem
ical
–bi
olog
ical
as
pect
s of c
hem
ical
mig
ratio
n in
soils
aspe
cts o
f che
mic
al m
igra
tion
in so
ils
Mul
tiple
bio
geoc
hem
ical
reac
tions
Mul
tiple
bio
geoc
hem
ical
reac
tions
Com
plex
flow
fiel
ds
Spat
ial v
aria
bilit
y
HP1
H
P1 su
mm
ary
sum
mar
yH
P1
HP1
sum
mar
ysu
mm
ary
Inte
rpre
tatio
n of
labo
rato
ry a
nd fi
eld
data
Tool
for u
nder
stan
ding
qua
litat
ivel
y an
d qu
antit
ativ
ely
tren
ds in
dat
a
Sens
itivi
ty a
naly
ses
Perm
its sy
stem
atic
eva
luat
ion
of im
pact
of i
nitia
l and
bo
unda
ry co
nditi
ons o
n m
odel
out
put
boun
dary
cond
ition
s on
mod
el o
utpu
t
Lite
ratu
reLi
tera
ture
Lite
ratu
reLi
tera
ture
Jacq
ues,
D.,
and
J.Ši
mun
ek.2
005.
Use
rM
anua
lof
the
Mul
ticom
pone
ntVa
riab
ly-S
atur
ated
Flow
and
Tran
spor
tM
odel
HP1
:D
escr
iptio
n,Ve
rific
atio
n,an
dEx
ampl
es.
Vers
ion
1.0.
BLG
-998
.W
aste
and
Dis
posa
l,Ve
rific
atio
n,an
dEx
ampl
es.
Vers
ion
1.0.
BLG
998.
Was
tean
dD
ispo
sal,
SCK•C
EN,M
ol,B
elgi
um,7
9pp
.
Jacq
ues,
D.,
J.Ši
mun
ek,D
.Mal
lant
s,an
dM
.Th.
Van
Gen
ucht
en.2
006.
Ope
rato
r-sp
littin
ger
rors
inco
uple
dre
activ
etr
ansp
ort
code
sfo
rtr
ansi
ent
vari
ably
satu
rate
dflo
wan
dco
ntam
inan
ttra
nspo
rtin
laye
red
soil
prof
iles.
J.C
onta
m.H
ydro
logy
,88,
197-
218.
Jacq
ues,
D.,
J.Ši
mun
ek,D
.Mal
lant
s,an
dM
.Th.
Van
Gen
ucht
en.2
008.
Mod
ellin
gco
uple
dw
ater
flow
,sol
ute
tran
spor
tan
dge
oche
mic
alre
actio
nsff
tih
tl
iti
id
lil
Gd
145
449
461
affe
ctin
ghe
avy
met
alm
igra
tion
ina
podz
olso
il.G
eode
rma,
145,
449–
461.
Lite
ratu
reLi
tera
ture
Lite
ratu
reLi
tera
ture
Appe
lo,C
.A.J
.,an
dD
.Pos
tma.
2005
.G
eoch
emis
try,
grou
ndw
ater
and
pollu
tion.
Seco
nded
ition
.Ba
lkem
apo
llutio
n.Se
cond
editi
on.
Balk
ema
Publ
.,IS
BN04
1536
4280
,649
pp.