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双组分等离子体模型中气-液型相变的临界点及相平衡函数

Critical point of gas-liquid type phase transition and phase equilibrium functions in developed two-component plasma model.

作者信息

Butlitsky M A, Zelener B B, Zelener B V

机构信息

Joint Institute for High Temperature of Russian Academy of Science, 125412, Russia, Moscow, Izhorskaya str. 13/2.

出版信息

J Chem Phys. 2014 Jul 14;141(2):024511. doi: 10.1063/1.4886403.

Abstract

A two-component plasma model, which we called a "shelf Coulomb" model has been developed in this work. A Monte Carlo study has been undertaken to calculate equations of state, pair distribution functions, internal energies, and other thermodynamics properties. A canonical NVT ensemble with periodic boundary conditions was used. The motivation behind the model is also discussed in this work. The "shelf Coulomb" model can be compared to classical two-component (electron-proton) model where charges with zero size interact via a classical Coulomb law. With important difference for interaction of opposite charges: electrons and protons interact via the Coulomb law for large distances between particles, while interaction potential is cut off on small distances. The cut off distance is defined by an arbitrary ɛ parameter, which depends on system temperature. All the thermodynamics properties of the model depend on dimensionless parameters ɛ and γ = βe(2)n(1/3) (where β = 1/kBT, n is the particle's density, kB is the Boltzmann constant, and T is the temperature) only. In addition, it has been shown that the virial theorem works in this model. All the calculations were carried over a wide range of dimensionless ɛ and γ parameters in order to find the phase transition region, critical point, spinodal, and binodal lines of a model system. The system is observed to undergo a first order gas-liquid type phase transition with the critical point being in the vicinity of ɛ(crit) ≈ 13(T()(crit) ≈ 0.076), γ(crit) ≈ 1.8(v()(crit) ≈ 0.17), P()(crit) ≈ 0.39, where specific volume v = 1/γ(3) and reduced temperature T(*) = ɛ(-1).

摘要

在本研究中,我们开发了一种双组分等离子体模型,即“架库仑”模型。我们进行了蒙特卡罗研究,以计算状态方程、对分布函数、内能和其他热力学性质。使用了具有周期性边界条件的正则NVT系综。本文还讨论了该模型背后的动机。“架库仑”模型可以与经典的双组分(电子 - 质子)模型进行比较,在经典模型中,零尺寸的电荷通过经典库仑定律相互作用。对于相反电荷的相互作用存在一个重要区别:电子和质子在粒子间距离较大时通过库仑定律相互作用,而在小距离时相互作用势被截断。截断距离由一个任意的ɛ参数定义,该参数取决于系统温度。该模型的所有热力学性质仅取决于无量纲参数ɛ和γ = βe(2)n(1/3)(其中β = 1/kBT,n是粒子密度,kB是玻尔兹曼常数,T是温度)。此外,已经证明维里定理在该模型中成立。为了找到模型系统的相变区域、临界点、旋节线和双节线,我们在广泛的无量纲ɛ和γ参数范围内进行了所有计算。观察到该系统经历了一级气 - 液型相变,临界点在ɛ(crit) ≈ 13(T()(crit) ≈ 0.076)、γ(crit) ≈ 1.8(v()(crit) ≈ 0.17)、P()(crit) ≈ 0.39附近,其中比容v = 1/γ(3),约化温度T(*) = ɛ(-1)。

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