# Parameter definitions for thorn SteadyStateReactor
# $Header$

private:

# Reactor geometry
CCTK_REAL Lt "Length of reactor in m"
{
   0.:* :: "Any positive value for now"
} 3.

CCTK_REAL Dt "Diameter of reactor in m"
{
   0.:* :: "Any positive value for now"
} 0.0254


# Heat transfer
CCTK_REAL U "Overall heat transfer coefficient of the reactor in J/(s m^2 K)"
{
   0.:* :: "Any positive value for now"
} 110.0

CCTK_REAL kez "Effective axial thermal conductivity in J/(s m K)"
{
   0.:* :: "Any positive value for now"
} 2.05


# Catalyst properties
CCTK_REAL Dp "Diameter of particle in the bed in m"
{
   0.:* :: "Any positive value for now"
} 6.3e-3

CCTK_REAL rhocat "Density of the catalyst in kg/m^3"
{
   0.:* :: "Any positive value for now"
} 2.28e3

CCTK_REAL Cpcat "Heat capacity of the catalyst in J/(kg K)"
{
   0.:* :: "Any positive value for now"
} 950.

CCTK_REAL porosity "Porosity of the bed"
{
   0.:1. ::
} 0.53


# Molecular weights
CCTK_REAL MWA "Molecular weight of o-xylene in kg/mol"
{
   0.106:0.106 :: "It is what it is"
} 0.106

CCTK_REAL MWG "Molecular weight of O2 in kg/mol"
{
   0.032:0.032 :: "It is what it is"
} 0.032

CCTK_REAL MWY "Molecular weight of N2 in kg/mol"
{
   0.028:0.028 :: "It is what it is"
} 0.028


# Kinetics data
CCTK_REAL AE1 "Activation energy over R for reaction 1 in K"
{
   0.:* :: "Positive"
} 7210.2489

CCTK_REAL AE2 "Activation energy over R for reaction 2 in K"
{
   0.:* :: "Positive"
} 5673.0926

CCTK_REAL AE3 "Activation energy over R for reaction 3 in K"
{
   0.:* :: "Positive"
} 6610.4584

CCTK_REAL AE4 "Activation energy over R for reaction 4 in K"
{
   0.:* :: "Positive"
} 6665.6286

CCTK_REAL AE5 "Activation energy over R for reaction 5 in K"
{
   0.:* :: "Positive"
} 7312.0016

CCTK_REAL AE6 "Activation energy over R for reaction 6 in K"
{
   0.:* :: "Positive"
} 15787.2181

CCTK_REAL KS1 "Frequency constant for reaction 1 in mol/(kg s Pa)"
{
   0.:* :: "Any positive value"
} 3.763360e-02

CCTK_REAL KS2 "Frequency constant for reaction 2 in mol/(kg s Pa)"
{
   0.:* :: "Any positive value"
} 5.103094e-03

CCTK_REAL KS3 "Frequency constant for reaction 3 in mol/(kg s Pa)"
{
   0.:* :: "Any positive value"
} 6.892228e-03

CCTK_REAL KS4 "Frequency constant for reaction 4 in mol/(kg s Pa)"
{
   0.:* :: "Any positive value"
} 1.538544e-02

CCTK_REAL KS5 "Frequency constant for reaction 5 in mol/(kg s Pa)"
{
   0.:* :: "Any positive value"
} 3.938319e-02

CCTK_REAL KS6 "Frequency constant for reaction 6 in mol/(ks s Pa)"
{
   0.:* :: "Any positive value"
} 1.322134e+01

CCTK_REAL kc "Reoxidation rate on catalyst surface in mol/(kg s Pa)"
{
   3.57908e-7:3.57908e-7 :: "Value from Calderbank?"
} 3.57908e-7


# Thermodynamic and physical property data
CCTK_REAL Cp "Heat capacity of the gas phase in J/(kg K)"
{
   0.:* :: "Any positive value for now"
} 1.0868e3

CCTK_REAL DH1 "Heat of reaction for reaction 1 in J/mol"
{
   0.:* :: "Any positive value for now"
} 455620.

CCTK_REAL DH2 "Heat of reaction for reaction 2 in J/mol"
{
   0.:* :: "Any positive value for now"
} 413820.

CCTK_REAL DH3 "Heat of reaction for reaction 3 in J/mol"
{
   0.:* :: "Any positive value for now"
} 2299000.

CCTK_REAL DH4 "Heat of reaction for reaction 4 in J/mol"
{
   0.:* :: "Any positive value for now"
} 1237280.

CCTK_REAL DH5 "Heat of reaction for reaction 5 in J/mol"
{
   0.:* :: "Any positive value for now"
} 367840.

CCTK_REAL DH6 "Heat of reaction for reaction 6 in J/mol"
{
   0.:* :: "Any positive value for now"
} 1061720.


# Operating data
CCTK_REAL T0 "Inlet temperature in K"
{
   0.:* :: "Any positive value for now"
} 693.

CCTK_REAL Tc "Coolant temperature in K"
{
   0.:* :: "Any positive value for now"
} 693.

CCTK_REAL P0 "Inlet pressure in Pa"
{
   0.:* :: "Any positive value for now"
} 101325.

CCTK_REAL Fao "Mass flow rate of o-xylene in feed in kg/(m^3 s)"
{
   0.:* :: "Any positive value for now"
} 1.57902e-2

CCTK_REAL fG0 "Ratio of moles of O2 to moles of o-xylene in the feed"
{
   0.:* :: "Any positive value for now"
} 20.493

CCTK_REAL fY0 "Ratio of moles of N2 to moles of o-xylene in the feed"
{
   0.:* :: "Any positive value for now"
} 77.09271429


# Computational parameters
CCTK_REAL systemTol "Limit on the system norm"
{
   0.:* :: "Positive"
} 1.e-6

int itMaxNewt "Maximum number of Newton iterations per time step"
{
   0:1000 :: ""
} 10

KEYWORD linear_solver "Solver to use for linear system"
{
   "bicgstab" :: "Bi-CGStab"
   "exact"    :: "Exact solver using LU-decomposition"
   "petsc"    :: "PETSc"
} "bicgstab"

KEYWORD jacobian_method "Method to compute the Jacobian matrix"
{
   "analytic" :: "Analytic"
   "fd"       :: "Finite differenced"
} "analytic"

KEYWORD petsc_ksp "Krylov subspace method to use"
{
   "KSPRICHARDSON" :: "richardson"
   "KSPCHEBYCHEV" ::  "chebychev"
   "KSPCG" ::         "cg"
   "KSPGMRES" ::      "gmres"
   "KSPTCQMR" ::      "tcqmr"
   "KSPBCGS" ::       "bcgs"
   "KSPCGS" ::        "cgs"
   "KSPTFQMR" ::      "tfqmr"
   "KSPCR" ::         "cr"
   "KSPLSQR" ::       "lsqr"
   "KSPPREONLY" ::    "preonly"
   "KSPQCG" ::        "qcg"
   "KSPBICG" ::       "bicg"
   "KSPFGMRES" ::     "fgmres"
   "KSPMINRES" ::     "minres"
   "KSPSYMMLQ" ::     "symmlq"
} "KSPPREONLY"

KEYWORD petsc_pc "Preconditioner to use"
{
   "PCNONE" ::      "none"
   "PCJACOBI" ::    "jacobi"
   "PCSOR" ::       "sor"
   "PCLU" ::        "lu"
   "PCSHELL" ::     "shell"
   "PCBJACOBI" ::   "bjacobi"
   "PCMG" ::        "mg"
   "PCEISENSTAT" :: "eisenstat"
   "PCILU" ::       "ilu"
   "PCICC" ::       "icc"
   "PCASM" ::       "asm"
   "PCSLES" ::      "sles"
   "PCCOMPOSITE" :: "composite"
   "PCREDUNDANT" :: "redundant"
   "PCSPAI" ::      "spai"
   "PCMILU" ::      "milu"
   "PCNN" ::        "nn"
   "PCCHOLESKY" ::  "cholesky"
   "PCRAMG" ::      "ramg"
} "PCLU"


# Other
BOOLEAN verbose "Give a bunch of extra information"
{
} "no"