maitlandSmith.H

Go to the documentation of this file.

/*---------------------------------------------------------------------------*\
  =========                 |
  \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
   \\    /   O peration     |
    \\  /    A nd           | www.openfoam.com
     \\/     M anipulation  |
-------------------------------------------------------------------------------
    Copyright (C) 2011-2016 OpenFOAM Foundation
-------------------------------------------------------------------------------
License
    This file is part of OpenFOAM.
 
    OpenFOAM is free software: you can redistribute it and/or modify it
    under the terms of the GNU General Public License as published by
    the Free Software Foundation, either version 3 of the License, or
    (at your option) any later version.
 
    OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
    ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
    FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public License
    for more details.
 
    You should have received a copy of the GNU General Public License
    along with OpenFOAM.  If not, see <http://www.gnu.org/licenses/>.
 
Class
    Foam::pairPotentials::maitlandSmith
 
Description
 
    Reference:
    \verbatim
        Maitland, G. C., & Smith, E. B. (1973).
        A simplified representation of intermolecular potential energy.
        Chemical Physics Letters, 22(3), 443-446.
    \endverbatim
 
    Parameters for other monoatomics from:
    \verbatim
        Maitland, G. C., Rigby, M., Smith, E., Wakeham, W. (1981).
        Intermolecular forces: Their origin and determination.
        Oxford: Clarendon Press.
    \endverbatim
 
SourceFiles
    maitlandSmith.C
 
\*---------------------------------------------------------------------------*/
 
#ifndef maitlandSmith_H
#define maitlandSmith_H
 
#include "pairPotential.H"
 
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
namespace Foam
{
 
namespace pairPotentials
{
 
/*---------------------------------------------------------------------------*\
                       Class maitlandSmith Declaration
\*---------------------------------------------------------------------------*/
 
class maitlandSmith
:
    public pairPotential
{
    // Private data
 
        dictionary maitlandSmithCoeffs_;
 
        scalar m_;
        scalar gamma_;
        scalar rm_;
        scalar epsilon_;
 
 
public:
 
    //- Runtime type information
    TypeName("maitlandSmith");
 
 
    // Constructors
 
        //- Construct from components
        maitlandSmith
        (
            const word& name,
            const dictionary& pairPotentialProperties
        );
 
 
    //- Destructor
    ~maitlandSmith()
    {}
 
 
    // Member Functions
 
        scalar unscaledEnergy(const scalar r) const;
 
        //- Read dictionary
        bool read(const dictionary& pairPotentialProperties);
};
 
 
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
} // End namespace pairPotentials
} // End namespace Foam
 
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
#endif
 
// ************************************************************************* //