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rSPECMICP SpecMiCP / ReactMiCP
README.md
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SpecMiCP
========
Overview
--------
SpecMiCP
is
a
speciation
solver
to
find
the
equilibrium
state
of
a
chemical
system
.
The
system
is
based
on
a
mixed
complementarity
formulation
of
the
equilibrium
condition
for
minerals
.
For
a
mineral
with
number
of
moles
"nl"
,
the
equilibrium
condition
is
:
nl
>=
0
,
1
-(
IAP
/
K
)
>=
0
,
nl
*(
1
-(
IAP
/
K
)
=
0
where
IAP
is
the
ion
activity
product
and
K
the
equilibrium
constant
.
This
condition
is
reformulated
using
[
C
-
function
][
1
]
and
the
system
is
solved
using
a
semismooth
method
.
Modules
-------
SpecMiCP
is
not
(
yet
)
a
program
but
a
set
of
libraries
that
can
be
used
to
solve
specific
problems
.
The
following
modules
are
already
available
:
-
**
database
**
:
manage
the
database
,
parse
it
from
a
file
,
swap
the
basis
,
select
the
correct
species
,
...
-
**
micpsolver
**
:
Solve
a
Mixed
Complementarity
problem
-
**
odeint
**
:
integration
methods
for
the
solving
ordinary
differential
equations
(
for
problem
involving
kinetics
for
example
)
-
**
specmicp
**
:
*
core
*
of
the
library
,
set
the
system
,
solve
it
,
solve
a
reaction
path
model
,
...
-
**
data
**
:
contains
two
example
of
database
in
JSON
format
.
'
specmicp_database
.
js
'
is
just
an
example
,
mainly
for
the
tests
.
'
cemdata_specmicp
.
js
'
is
a
partial
translation
of
the
[
CEMDATA07
][
2
]
database
.
The
**
micpsolver
**
and
**
odeint
**
modules
can
be
use
independantly
.
Examples
of
use
are
provided
in
the
tests
.
In
particular
,
files
in
tests
/
specmicps
/
show
some
reaction
paths
modeling
and
a
kinetic
example
.
About
-----
SpecMiCP
is
developped
by
F
.
Georget
(
fabieng
aT
princeton
DoT
edu
).
It
is
part
of
my
PhD
work
.
The
purpose
of
the
PhD
is
to
develop
a
reactive
transport
model
to
model
the
coupling
between
hydration
,
drying
and
carbonation
in
cement
paste
.
[
1
]
Finite
-
Dimensional
Variational
Inequalities
and
Complementarity
Problems
,
Facchinei
and
Pang
,
Springer
,
2003
[
2
]
http
:
//www.empa.ch/plugin/template/empa/*/62204/---/l=1
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