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2002•Journal of Molecular Structure THEOCHEMOpen access

The effect of temperature on the Lennard–Jones (6–12) pair potential function

A. Nasehzadeh, M Mohseni, Khaled Azizi

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Abstract

Thermodynamic perturbation theory, which was developed, by Chandler, Weeks, Andersen, Verlet and Weis is used to estimate the effective Lennard–Jones (6–12) pair potential parameters of liquid organic compounds at different temperatures. It is found that the estimated Lennard–Jones parameters, σ and ε/k, are dependent on temperature and consequently the Lennard–Jones (6–12) pair potential function, u(r), is changed to effective u(r,T).

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What this paper is about

Thermodynamic perturbation theory, which was developed, by Chandler, Weeks, Andersen, Verlet and Weis is used to estimate the effective Lennard–Jones (6–12) pair potential parameters of liquid organic compounds at different temperatures. It is found that the estimated Lennard–Jones parameters, σ and ε/k, are dependent on temperature and consequently the Lennard–Jones (6–12) pair potential function, u(r), is changed to effective u(r,T).

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Available abstract

Thermodynamic perturbation theory, which was developed, by Chandler, Weeks, Andersen, Verlet and Weis is used to estimate the effective Lennard–Jones (6–12) pair potential parameters of liquid organic compounds at different temperatures. It is found that the estimated Lennard–Jones parameters, σ and ε/k, are dependent on temperature and consequently the Lennard–Jones (6–12) pair potential function, u(r), is changed to effective u(r,T).

Key concepts: Lennard-Jones potential, Verlet integration, Thermodynamics, Pair potential, Function (biology), Statistical physics, Chemistry, Physics

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