Panagiotopoulos A Z
Department of Chemical Engineering, Princeton University, New Jersey 08540, USA.
J Chem Phys. 2005 Sep 8;123(10):104504. doi: 10.1063/1.2008253.
Thermodynamic properties of several lattice hard-sphere models were obtained from grand canonical histogram- reweighting Monte Carlo simulations. Sphere centers occupy positions on a simple cubic lattice of unit spacing and exclude neighboring sites up to a distance sigma. The nearestneighbor exclusion model, sigma = radical2, was previously found to have a second-order transition. Models with integer values of sigma = 1 or 2 do not have any transitions. Models with sigma = radical3 and sigma = 3 have weak first-order fluid-solid transitions while those with sigma = 2 radical2, 2 radical3, and 3 radical2 have strong fluid-solid transitions. Pressure, chemical potential, and density are reported for all models and compared to the results for the continuum, theoretical predictions, and prior simulations when available.
通过巨正则直方图重加权蒙特卡罗模拟获得了几种晶格硬球模型的热力学性质。球心占据单位间距的简单立方晶格上的位置，并且排除距离直至σ的相邻位置。先前发现最近邻排斥模型（σ = √2）具有二阶转变。σ = 1或2的整数值模型没有任何转变。σ = √3和σ = 3的模型具有弱的一级流体-固体转变，而σ = 2√2、2√3和3√2的模型具有强的流体-固体转变。报告了所有模型的压力、化学势和密度，并与连续介质的结果、理论预测以及可用时的先前模拟结果进行了比较。
