db7fac3f24
git-svn-id: https://openfoam-extend.svn.sourceforge.net/svnroot/openfoam-extend/trunk/Core/OpenFOAM-1.5-dev@1731 e4e07f05-0c2f-0410-a05a-b8ba57e0c909
104 lines
3.4 KiB
C++
104 lines
3.4 KiB
C++
/*--------------------------------*- C++ -*----------------------------------*\
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| ========= | |
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| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
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| \\ / O peration | Version: 1.5 |
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| \\ / A nd | Web: http://www.OpenFOAM.org |
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| \\/ M anipulation | |
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\*---------------------------------------------------------------------------*/
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FoamFile
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{
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version 2.0;
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format ascii;
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class dictionary;
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object potentials;
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}
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// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
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// Subdictionaries specifying types of intermolecular potential.
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// Sub-sub dictionaries specify the potentials themselves.
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// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
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// Removal order
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// This is the order in which to remove overlapping pairs if more than one
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// type of molecule is present. The most valuable molecule type is at the
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// right hand end, the molecule that will be removed 1st is 1st on the list.
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// Not all types need to be present, a molecule that is not present is
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// automatically less valuable than any on the list. For molecules of the
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// same type there is no control over which is removed.
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removalOrder 1 (Ar);
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// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
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// Pair potentials
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// If there are r different type of molecules, and a pair force is required
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// between all combinations, then there are C = r(r+1)/2 combinations,
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// i.e. for r = {1,2,3,4}, C = {1,3,6,10} (sum of triangular numbers).
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// Pair potentials are specified by the combinaition of their ids,
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// for MOLA and MOLB, "MOLA-MOLB" OR "MOLB-MOLA" is acceptable
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// (strictly OR, both or neither will thrown an error)
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pair
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{
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Ar-Ar
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{
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pairPotential maitlandSmith;
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rCut 1.0e-9;
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rMin 0.15e-9;
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dr 5e-14;
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maitlandSmithCoeffs
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{
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m 13.0;
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gamma 7.5;
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rm 0.3756e-9;
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epsilon 1.990108438e-21;
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}
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energyScalingFunction doubleSigmoid;
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doubleSigmoidCoeffs
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{
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shift1 0.9e-9;
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scale1 0.3e11;
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shift2 0.97e-9;
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scale2 1.2e11;
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}
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writeTables no;
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}
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Ar-Ne
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{
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pairPotential maitlandSmith;
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rCut 0.9e-9;
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rMin 0.1e-9;
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dr 5e-14;
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maitlandSmithCoeffs
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{
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m 13.0;
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gamma 4;
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rm 0.348e-9;
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epsilon 8.765026657e-22;
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}
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energyScalingFunction shiftedForce;
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writeTables no;
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}
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Ne-Ne
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{
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pairPotential maitlandSmith;
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rCut 0.8e-9;
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rMin 0.1e-9;
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dr 5e-14;
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maitlandSmithCoeffs
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{
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m 13.0;
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gamma 5;
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rm 0.30739e-9;
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epsilon 5.813260729e-22;
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}
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energyScalingFunction shiftedForce;
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writeTables no;
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}
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}
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// ************************************************************************* //
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