Calculation of Radial Distribution Function (g(r)) by Molecular Dynamic

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1 Calculation of Radial Distribution Function (g(r)) by Molecular Dynamic
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Calculation of Radial Distribution Function (g(r)) by Molecular Dynamic. Molecular Dynamic (MD). Molecular dynamics ( MD ) is a computer simulation of physical movements of atoms and molecules in the context of N-body simulation. Radial Distribution Function. - PowerPoint PPT Presentation

Transcript of Calculation of Radial Distribution Function (g(r)) by Molecular Dynamic

Calculation 0f Radial Distribution Function (RDF) by MD

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Calculation of Radial Distribution Function (g(r)) by Molecular Dynamic

Molecular Dynamic (MD)

2Molecular dynamics (MD) is a computer simulation of physical movements of atoms and molecules in the context of N-body simulation. 3

Radial Distribution FunctionRadial 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 moleculesThe total potential energy of the systemThe configurational integral

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Radial Distribution (pair correlation) Function6

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 Dynamic910

Fitting of g(r)11

The radial distribution function g ( r , , T ) of a pure fluid must satisfy the following asymptotic relations.

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adjustable parameters

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Best fitting curve 15

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