摘要翻译：
本文给出了实四极流体粗粒模型的Monte Carlo模拟。分子由与Lennard-Jones力相互作用的粒子加上热平均四极-四极相互作用来表示。讨论的性质包括汽液共存曲线、共存时的蒸汽压和表面张力。完全等温线也可以在很宽的温度和密度范围内获得。结果表明，临界参数（临界温度、密度和压强）几乎线性地依赖于四极参数$q=q^{*4}/t^*$，$q^*$是分子的约化四极矩，$t^*$是约化温度。该模型可应用于多种小四极分子。我们把二氧化碳作为一个测试案例，但也考虑氮和苯。实验临界温度、密度和四极矩足以确定模型参数。所得结果与实验结果吻合良好，与忽略四极效应的方法相比有了很大的改进。在平均球面近似(MSA)的微扰理论(PT)框架中也应用了相同的粗粒度模型。正如预期的那样，后者在临界区偏离蒙特卡罗结果，但在较低温度下相当准确。
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英文标题：
《Efficient prediction of thermodynamic properties of quadrupolar fluids
  from simulation of a coarse-grained model: The case of carbon dioxide》
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作者：
Bortolo Matteo Mognetti, Leonid Yelash, Peter Virnau, Wolfgang Paul,
  Kurt Binder, Marcus Mueller, Luis Gonzalez MacDowell
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最新提交年份：
2008
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分类信息：

一级分类：Physics        物理学
二级分类：Statistical Mechanics        统计力学
分类描述：Phase transitions, thermodynamics, field theory, non-equilibrium phenomena, renormalization group and scaling, integrable models, turbulence
相变，热力学，场论，非平衡现象，重整化群和标度，可积模型，湍流
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英文摘要：
  Monte Carlo simulations are presented for a coarse-grained model of real quadrupolar fluids. Molecules are represented by particles interacting with Lennard-Jones forces plus the thermally averaged quadrupole-quadrupole interaction. The properties discussed include the vapor-liquid coexistence curve, the vapor pressure along coexistence, and the surface tension. The full isotherms are also accessible over a wide range of temperatures and densities. It is shown that the critical parameters (critical temperature, density, and pressure) depend almost linearly on a quadrupolar parameter $q=Q^{*4} /T^*$, $Q^*$ is the reduced quadrupole moment of the molecule and $T^*$ the reduced temperature.   The model can be applied to a variety of small quadrupolar molecules. We focus on carbon dioxide as a test case, but consider nitrogen and benzene, too. Experimental critical temperature, density and quadrupolar moment are sufficient to fix the parameters of the model. The resulting agreement with experiments is excellent and marks a significant improvement over approaches which neglect quadrupolar effects. The same coarse-grained model was also applied in the framework of Perturbation Theory (PT) in the Mean Spherical Approximation (MSA). As expected, the latter deviates from the Monte Carlo results in the critical region, but is reasonably accurate at lower temperatures.
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PDF链接：
https://arxiv.org/pdf/801.124