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Single-Speed Molecular Dynamics of Hard Parallel Squares and Cubes

机译:硬平行正方形和立方体的单速分子动力学

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摘要

The fluid and solid equations of state for hard parallel squares and cubesare reinvestigated here over a wide range of densities. We use a novelsingle-speed version of molecular dynamics. Our results are compared with thosefrom earlier simulations, as well as with the predictions of the virial series,the cell model, and Kirkwood's many-body single-occupancy model. Thesingle-occupancy model is applied to give the absolute entropy of the solidphases just as was done earlier for hard disks and hard spheres. The excellentagreement found here with all relevant previous work shows very clearly thatconfigurational properties, such as the equation of state, do not require themaximum-entropy Maxwell-Boltzmann velocity distribution. For both hard squaresand hard cubes the free-volume theory provides a good description of thehigh-density solid-phase pressure. Hard parallel squares appear to exhibit asecond-order melting transition at a density of 0.79 relative to close-packing.Hard parallel cubes have a more complicated equation of state, with severalrelatively-gentle curvature changes, but nothing so abrupt as to indicate afirst-order melting transition. Because the number-dependence for the cubes isrelatively large the exact nature of the cube transition remains unknown.
机译:硬平行正方形和立方体的流体和固体状态方程在很宽的密度范围内进行了重新研究。我们使用分子动力学的新颖单速版本。我们的结果与早期模拟的结果以及病毒序列,细胞模型和柯克伍德的多人单人居住模型的预测结果进行了比较。应用单占用模型来给出固相的绝对熵,就像之前对硬盘和硬球所做的那样。在这里与所有相关的先前工作中发现的极好的协议非常清楚地表明,构型属性(例如状态方程)不需要最大熵Maxwell-Boltzmann速度分布。对于硬正方形和硬立方体,自由体积理论都很好地描述了高密度固相压力。相对于密堆积,硬的平行正方形似乎表现出二阶熔融转变,密度为0.79。硬的平行立方具有更复杂的状态方程,具有几个相对温和的曲率变化,但没有那么突然的变化表明一阶熔融转变。由于多维数据集的数量相关性相对较大,因此多维数据集过渡的确切性质仍然未知。

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