可极化Stockmayer流体的相共存性质
Phase Coexistence Properties of Polarizable Stockmayer Fluids
摘要：
我们报告的相共存性质的极化Stockmayer流体的约化永久偶极子等于1.0和2.0和约化极化率等于0.00，0.03，和0.06，计算了一系列的巨正则蒙特卡罗模拟与直方图重加权法。在直方图重加权方法中，将巨正则蒙特卡罗模拟中计算的密度和能量分布存储在直方图中并进行分析以构造系统的巨正则配分函数。所有的热力学性质都是由大配分函数计算的。结果与Wertheim的重整化微扰理论进行了比较。理论和模拟结果的共存包络之间的偏差是近2%的较低的偶极矩和10%的较高的偶极矩，我们研究。
英文摘要：
We report the phase coexistence properties of polarizable Stockmayer fluids of reduced permanent dipoles equal to 1.0 and 2.0 and reduced polarizabilities equal to 0.00, 0.03, and 0.06, calculated by a series of grand canonical Monte Carlo simulations with the histogram reweighting method. In the histogram reweighting method, the distributions of density and energy calculated in Grand Canonical Monte Carlo simulations are stored in histograms and analyzed to construct the grand canonical partition function of the system. All thermodynamic properties are calculated from the grand partition function. The results are compared with Wertheim's renormalization perturbation theory. Deviations between theory and simulation results for the coexistence envelope are near 2% for the lower dipole moment and 10 % for the higher dipole moment we studied.
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