calculation of radial distribution function (g(r)) by molecular dynamic

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Calculation of Radial Distribution

Function (g(r)) by Molecular

Dynamic

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Molecular Dynamic (MD)

Molecular dynamics (MD) is a computer simulation of physical movements of atoms and molecules in the context of N-body simulation.

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Radial Distribution Function

Radial Distribution (pair correlation) Functions (RDF) Are the

primary linkage between macroscopic thermodynamic properties

and intermolecular interactions of fluids and fluid mixtures.

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Radial Distribution (pair correlation) Function

The Kronecker delta The set of number of

molecules

The total potential energy of the system

The configurational integral

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Radial Distribution (pair correlation) Function

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Radial Distribution (pair correlation) Function

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Calculation of (RDF) by Molecular

Dynamic

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Calculation of (RDF) by Molecular Dynamic

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Calculation of (RDF) by Molecular Dynamic

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Fitting of g(r)

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The radial distribution function g ( r , ρ , T ) of a pure fluid must satisfy

the following asymptotic relations.

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adjustable parameters

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Best fitting curve

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