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

1

Calculation of Radial Distribution

Function (g(r)) by Molecular

Dynamic

2

Molecular Dynamic (MD)

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

3

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.

4

Radial Distribution (pair correlation) Function

The Kronecker delta The set of number of

molecules

The total potential energy of the system

The configurational integral

5

Radial Distribution (pair correlation) Function

6

Radial Distribution (pair correlation) Function

7

Calculation of (RDF) by Molecular

Dynamic

8

Calculation of (RDF) by Molecular Dynamic

9

Calculation of (RDF) by Molecular Dynamic

10

Fitting of g(r)

11

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

the following asymptotic relations.

12

adjustable parameters

13

14

Best fitting curve

15

16

17