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dc.contributor.authorPatra, R.
dc.contributor.authorHeyes, D.M.
dc.date.accessioned2018-09-27T13:25:01Z
dc.date.available2018-09-27T13:25:01Z
dc.date.issued2016
dc.identifier.citationPatra, 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.en_US
dc.identifier.issn1505-0602
dc.identifier.urihttp://hdl.handle.net/10369/10122
dc.descriptionArticle published in Computational Methods in Science and Technology available at http://dx.doi.org/10.12921%2Fcmst.2016.22.01.001en_US
dc.description.abstractStatistical 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.en_US
dc.language.isoenen_US
dc.publisherInstitute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciencesen_US
dc.relation.ispartofseriesComputational Methods in Science and Technology;
dc.titleStatistical Fluctuations along the Lennard-Jones Melting Curveen_US
dc.typeArticleen_US
dc.identifier.doihttp://dx.doi.org/10.12921%2Fcmst.2016.22.01.001
dc.date.dateAccepted2015-12-02
rioxxterms.versionAMen_US
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden_US


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