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Statistical Fluctuations along the Lennard-Jones Melting Curve

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journal contribution
posted on 25.02.2022, 11:55 by Ramakanta Patra, D. M. Heyes
Statistical fluctuations and correlations between thermodynamic properties along the fluid side of the melting line of the Lennard-Jones (LJ) are determined using Molecular Dynamics (MD) computer simulation. Linear regression, the Pearson coefficient and other statistical measures are calculated. The cross correlation between the configurational part of the pressure and potential energy, and the repulsive and attractive parts of the potential energy are focussed on. Regression plots show that at constant temperature and constant total energy the Weeks-Chandler-Andersen (WCA) decomposition of the Lennard-Jones repulsive and attractive potential energy components show a qualitative change along the melting line. At low temperature the two components are correlated, while they are anticorrelated in the high temperature limit. There is an intermediate temperature range in which the two potential energy components are effectively uncorrelated. The various fluctuation trends along the melting line were found to be weakly dependent on the force field used to generate the distribution of states, namely, the LJ potential, inverse power potential with exponent 12, and the repulsive term in the WCA decomposition of the LJ potential.

History

Published in

Computational Methods in Science and Technology

Publisher

Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences

Publication Year

2016

Version

AM (Accepted Manuscript)

Citation

Patra, R. and Heyes, D.M. (2016) 'Statistical Fluctuations along the Lennard-Jones Melting Curve', Computational Methods in Science and Technology, 22(1), pp.5-17

Print ISSN

1505-0602

Cardiff Met Affiliation

  • Cardiff School of Management

Cardiff Met Authors

Ramakanta Patra

Cardiff Met Research Centre/Group

  • Welsh Centre for Business and Management Research

Copyright Holder

© The Publisher

Language

en