Effect of cutoff radius, long range interaction and temperature controller on thermodynamic properties of fluids: Methanol as an example

Abdalla Obeidat, Adnan Jaradat, Bushra Hamdan and Hind Abu-Ghazleh

Physica A: Statistical Mechanics and its Applications, 2018, vol. 496, issue C, 243-248

Abstract: The best spherical cutoff radius, long range interaction and temperature controller were determined using surface tension, density, and diffusion coefficients of van Leeuwen and Smit methanol. A quite good range of cutoff radii from 0.75 to 1.45 nm has been studied on Coulomb cut-off and particle mesh Ewald (PME) long range interaction to determine the best cutoff radius and best long range interaction as well for four sets of temperature: 200, 230, 270 and 300 K. To determine the best temperature controller, the cutoff radius of 1.25 nm was fixed using PME long range interaction on calculating the above properties at low temperature range: 200–300 K.

Keywords: Molecular dynamics; Cutoff and PME; Surface tension; Diffusion (search for similar items in EconPapers)
Date: 2018
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:496:y:2018:i:c:p:243-248

DOI: 10.1016/j.physa.2018.01.001

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