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带电硬哑铃状流体中的气液共存

Vapor-liquid coexistence in fluids of charged hard dumbbells.

作者信息

Ganzenmüller Georg, Camp Philip J

机构信息

School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, United Kingdom.

出版信息

J Chem Phys. 2007 May 21;126(19):191104. doi: 10.1063/1.2738059.

Abstract

Vapor-liquid coexistence in fluids of charged hard dumbbells, each made up of two oppositely charged hard spheres with diameters sigma and separation d, has been studied using grand-canonical Monte Carlo simulations. In the limit d/sigma-->0, and with the temperature scaled accordingly, the system corresponds to dipolar hard spheres. For separations in the range 0.3<d/sigma<or=1 the coexisting vapor phase contains compact clusters. For separations in the range 0.1<or=d/sigma<0.3 the coexistence is between a chainlike vapor and a networklike liquid. Finite-size effects preclude the simulation of the coexistence in systems with d/sigma<0.1, but extrapolations of the results to d/sigma-->0 yield estimates of the apparent critical parameters for dipolar hard spheres.

摘要

已使用巨正则蒙特卡罗模拟研究了由带电硬哑铃组成的流体中的气液共存现象,每个带电硬哑铃由两个直径为σ、间距为d的带相反电荷的硬球组成。在d/σ→0的极限情况下,并相应地对温度进行缩放,该系统对应于偶极硬球。对于0.3<d/σ≤1范围内的间距,共存的气相包含紧密团簇。对于0.1≤d/σ<0.3范围内的间距,共存状态存在于链状气相和网络状液相之间。有限尺寸效应使得无法模拟d/σ<0.1的系统中的共存现象,但将结果外推至d/σ→0可得出偶极硬球的表观临界参数估计值。

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