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Discrete Perturbation Theory for the Jagla Ramp Potential

机译:Jagla斜坡势的离散摄动理论

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摘要

In this work,we use the discrete perturbation theory (Benavides,A.L.;Gil-Villegas,A.Mol Phys.1999,97,1225) to obtain a theoretical equation of state for the Jagla ramp potential.This potential is a spherically symmetric,two scale potential,with both repulsive and attractive ramps,that has been studied mainly because it models the thermodynamic behavior of single-component systems that exhibit liquid-liquid transitions and some of the water-type anomalies.The main advantage of the presented equation of state is that it is an analytical expression in the parameters that characterize the intermolecular interactions.This feature allows one to systematically study the effect of the variation of the parameters on the thermodynamic properties of this system.Besides,with a suitable choice of parameters,it is possible to model the behavior of a family of substances having common features.Single-phase internal energies and pressures at different conditions of density and temperature and some phase diagrams for several values of the intermolecular parameters are presented and compared with Monte Carlo NPT and Gibbs ensemble simulation data.We give a theoretical condition for the appearance of a density anomaly for second-order high-temperature perturbation theories with temperature-independent reference systems.We apply this equation of state to the case of water,giving a qualitatively correct vapor-liquid phase diagram.
机译:在这项工作中,我们使用离散摄动理论(Benavides,AL; Gil-Villegas,A.Mol Phys.1999,97,1225)来获得Jagla斜坡势的状态理论方程。该势是球对称的,研究了具有排斥性和吸引性斜率的两个尺度的势,这主要是因为它模拟了表现出液-液转变和某些水型异常的单组分系统的热力学行为。状态是,它是在表征所述分子间interactions.This功能允许一个系统学习有关此system.Besides的热力学性质的参数的变化的影响的参数的解析表达式,具有的参数的适当选择,它可以对具有共同特征的一类物质的行为进行建模。在密度和温度以及某些相变的不同条件下,单相内部能量和压力给出了分子间参数的几个值的示意图,并与蒙特卡洛NPT和吉布斯系综仿真数据进行了比较。我们为具有温度独立参考系统的二阶高温摄动理论的密度异常的出现提供了理论条件我们将这种状态方程应用于水,给出了定性正确的汽液相图。

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