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二维离子液体的液-气相图和团簇形成。

Liquid-vapor phase diagram and cluster formation of two-dimensional ionic fluids.

机构信息

Facultad de Ciencias Físico-Matemáticas, Benémerita Universidad Autónoma de Puebla, Apdo. Postal 1152, 72570 Puebla, México.

出版信息

J Chem Phys. 2012 Aug 7;137(5):054711. doi: 10.1063/1.4738981.

Abstract

Direct molecular dynamics simulations on interfaces at constant temperature are performed to obtain the liquid-vapor phase diagram of the two-dimensional soft primitive model, an equimolar mixture of equal size spheres carrying opposite charges. Constant temperature and pressure simulations are also carried out to check consistency with interface simulations results. In addition, an analysis of the cluster formation of mixtures of particles with charge asymmetry in the range 1:1 to 1:36 at low and high densities is performed. The number of free ions, when plotted as a function of the positive ion charge, Z(+), has an oscillatory behavior and is independent of the density. The formation of aggregates is analyzed in terms of the attraction and repulsion between ions.

摘要

采用恒温下的直接分子动力学模拟方法,获得了二维软原模型(等摩尔大小相反电荷球体混合物)的液-气相图。我们还进行了恒温恒压模拟以检验与界面模拟结果的一致性。此外,我们还对电荷不对称比在 1:1 到 1:36 范围内的粒子混合物在低和高密度下的聚集团簇形成进行了分析。当将自由离子数作为正离子电荷 Z(+)的函数作图时,其呈现出一种振荡行为且与密度无关。离子间的吸引和排斥作用对聚集团簇的形成进行了分析。

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