Optimised Mie potentials for phase equilibria: application to alkynes. (18th June 2017)

• Record Type: Journal Article
• Authors: Soroush Barhaghi, Mohammad; Mick, Jason R.; Potoff, Jeffrey J.
• Is Part Of: Molecular physics. Volume 115:Number 9/12(2017)
• Page Start: 1378
• Page End: 1388
• Publication Date: 2017-06-18
• Subjects: Monte Carlo -- alkyne -- vapour–liquid -- force field; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2017.1297862
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: A transferable united-atom force field, based on Mie potentials, is presented for alkynes. The performance of the optimised Mie potential parameters is assessed for 1-alkynes and 2-alkynes using grand canonical histogram-reweighting Monte Carlo simulations. For each compound, vapour–liquid coexistence curves, vapour pressures, heats of vapourisation, critical properties and normal boiling points are predicted and compared to experiment. Experimental saturated liquid densities are reproduced to within 2% average absolute deviation (AAD), except for 1-hexyne, which are reproduced with 3% AAD. Experimental saturated vapour pressures are reproduced to within 3% AAD, except for 1-pentyne, 2-pentyne and 2-hexyne, where deviations from experiment of up to 20% AAD were observed. Binary phase diagrams, predicted from Gibbs ensemble Monte Carlo simulations, for propane + propyne, propene + propyne and propadiene + propyne, are in close agreement with experiment. Abstract :