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This repository was archived by the owner on Jun 7, 2024. It is now read-only.
This repository was archived by the owner on Jun 7, 2024. It is now read-only.

Solvation - Viscosity Parameter has no effect in multicomponent mix #307

@DetlevCM

Description

@DetlevCM

Unless this is a new bug, different viscosities lead to diifferent oxygen consumption rates, as expected. (I initially looked at it for single components and plotted it a few times.)

However, I find that for a multicomponent mixture, varying the viscosity parameter has no effect...
Only the solvent type (decane vs. dodecane) has an impact on the O2 consumption rate.

Input file for one case below - I covered 6e-4 to 1.5e-3

Database: RMG_database

PrimaryThermoLibrary:
Name: GRIMech3.0
Location: GRI-Mech3.0
Name: RMG-minimal
Location: primaryThermoLibrary
END

PrimaryTransportLibrary:
Name: GRIMech3.0
Location: GRI-Mech3.0
END

ReadRestart: no
WriteRestart: yes

TemperatureModel: Constant (K) 423
PressureModel: Constant (atm) 7.14

/// THESE ARE THE IMPORTANT PARTS FOR LIQUID SIMULATIONS
EquationOfState: Liquid
Solvation: on dodecane
Diffusion: on 8.6e-4

InitialStatus:

C10H22 (mol/l) 1.1
1 C 0 {2,S} 
2 C 0 {1,S} {3,S}
3 C 0 {2,S} {4,S} 
4 C 0 {3,S} {5,S} 
5 C 0 {4,S} {6,S} 
6 C 0 {5,S} {7,S}
7 C 0 {6,S} {8,S}
8 C 0 {7,S} {9,S}
9 C 0 {8,S} {10,S}
10 C 0 {9,S}

C11H24 (mol/l) 1.1
1 C 0 {2,S} 
2 C 0 {1,S} {3,S}
3 C 0 {2,S} {4,S} 
4 C 0 {3,S} {5,S} 
5 C 0 {4,S} {6,S} 
6 C 0 {5,S} {7,S}
7 C 0 {6,S} {8,S}
8 C 0 {7,S} {9,S}
9 C 0 {8,S} {10,S}
10 C 0 {9,S} {11,S}
11 C 0 {10,S}

C12H26 (mol/l) 1.1
1 C 0 {2,S} 
2 C 0 {1,S} {3,S}
3 C 0 {2,S} {4,S} 
4 C 0 {3,S} {5,S} 
5 C 0 {4,S} {6,S} 
6 C 0 {5,S} {7,S}
7 C 0 {6,S} {8,S}
8 C 0 {7,S} {9,S}
9 C 0 {8,S} {10,S}
10 C 0 {9,S} {11,S}
11 C 0 {10,S} {12,S}
12 C 0 {11,S}

C13H28 (mol/l) 1.1
1 C 0 {2,S} 
2 C 0 {1,S} {3,S}
3 C 0 {2,S} {4,S} 
4 C 0 {3,S} {5,S} 
5 C 0 {4,S} {6,S} 
6 C 0 {5,S} {7,S}
7 C 0 {6,S} {8,S}
8 C 0 {7,S} {9,S}
9 C 0 {8,S} {10,S}
10 C 0 {9,S} {11,S}
11 C 0 {10,S} {12,S}
12 C 0 {11,S} {13,S}
13 C 0 {12,S}

C14H30 (mol/l) 0.3
1 C 0 {2,S} 
2 C 0 {1,S} {3,S}
3 C 0 {2,S} {4,S} 
4 C 0 {3,S} {5,S} 
5 C 0 {4,S} {6,S} 
6 C 0 {5,S} {7,S}
7 C 0 {6,S} {8,S}
8 C 0 {7,S} {9,S}
9 C 0 {8,S} {10,S}
10 C 0 {9,S} {11,S}
11 C 0 {10,S} {12,S}
12 C 0 {11,S} {13,S}
13 C 0 {12,S} {14,S}
14 C 0 {13,S}

O2 (mol/l) 0.02 
1 O 1 {2,S}
2 O 1 {1,S}

END

InertGas:
END

SpectroscopicDataEstimator: off
PressureDependence: off

FinishController:
(1) Goal ReactionTime:  120 (min)
(2) Error Tolerance: 0.1

DynamicSimulator: DASSL
TimeStep: AUTO
Atol: 1e-18
Rtol: 1e-8

PrimaryKineticLibrary:
END

ReactionLibrary:
END

SeedMechanism:
END

ChemkinUnits:
A: moles
Ea: kcal/mol

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