Quantum interatomic scattering in dsmcFoamPlus

Project Homepage

AbInitio on GitHub

What it is for?

This project implements the ab initio potential based collision model in the dsmcFoamPlus and dsmcFoam (in the future ?) solver.

The ab initio potential DSMC with quantum scattering is introduced in Ref. [1, 2] etc.

How to compile it in OpenFOAM-2.4.0-MNF?

NOTE: Require to install the OpenFOAM-2.4.0-MNF first.

This code should be compilerd to a user library by typein

wmake

in the project directory.

How to compile it in latest offical OpenFOAM releases?

[TO BE ADDED]

How to use it?

Step 1: change system/controlDict

Firstly, add the following user defined library entry to the system/controlDict, so the dsmcFoam solver can dynamically load the library compiled above.

libs ("libAIdsmcCollision.so");

Step 2: change to this binary collision model

Then in the constant/dsmcProperties file use the binary-collision model like follows:

// Binary Collision Model
// ~~~~~~~~~~~~~~~~~~~~~~

BinaryCollisionModel            AbInitio;

AbInitioCoeffs
{
    He-He
    {
        deflectionAngleCosinTableFileName    "xiHe4.csv";
        numRows                         900;
        numColumns                      100;
        G                               400.0;
    }
    He-Ne
    {
        deflectionAngleCosinTableFileName    "xiHe4-Ne.csv";
        numRows                         800;
        numColumns                      100;
        G                               400.0;
    }
    Ne-Ne
    {
        deflectionAngleCosinTableFileName    "xiNe.csv";
        numRows                         900;
        numColumns                      100;
        G                               200.0;
    }
}

The deflectionAngleTableFileName option specifies the file stores the deflection angles' cosine values and the total cross section area for a serial of discrete relative velocitie $g_i$. These files have numColumns+2 columns and numRows rows of floating point number. Each row of the files stores:

• the relative velocity at the last elsemnt;
• the total cross-section (TCS, $\sigma_T$) in the unit of of $10^{-20} m^2$ at the last-but-one element;
• the numColumns equally probabel deflection angles' cosin values in the first numColumns elements;

The files used should be provided in the constant directory of the dsmcFoam case. The fllowing files are gathered from various literature have been given in the deflectionAngleTables directory of this repository and their specification are explained in the following table.

matrix file	numRows	numColumns	G	comment
xiHe3.csv	900	100	400.0	Quantum potential of 3He-3He collision, valid up to tempeature of 15,000K, provided in Ref. [2]
xiHe4.csv	900	100	400.0	Quantum potential of 4He-4He collision, valid up to tempeature of 15,000K, provided in Ref. [2]
xiNe.csv	900	100	200.0	Quantum potential of Ne-Ne collision, valid up to tempeature of 15,000K, , provided in Ref. [2]
xiHe4-Ne.csv	800	100	400.0	Quantum potential of 4He-Ne collision, valid up to tempeature of 15,000K, provided by Professor Felix Sharipov

NOTE:

• This collision model will use only the mass entry in the moleculeProperties dictionary of constant/dsmcProperties.
• These files can be used universally for different case setups, i.e, no need to change.

Step 4: Run the case

Keep other setting the same as using other VHS/VSS models, and run the dsmcFoamPlus solver.

Demostrational case

A demostration case is provided in the demo directory to reproduce the resuts in Ref. [1] using the mmc2.csv file.

Reference

1. Sharipov, F., 2018. Modeling of transport phenomena in gases based on quantum scattering. Physica A: Statistical Mechanics and its Applications 508, 797–805. https://doi.org/10.1016/j.physa.2018.05.129

2. Sharipov, F., Dias, F.C., 2019. Temperature dependence of shock wave structure in helium and neon. Physics of Fluids 31, 037109. https://doi.org/10.1063/1.5088556

Acknowledgement

The discusstions with Professor Felix Sharipov [http://fisica.ufpr.br/sharipov/] contributed to this project.