SIMULATION OF ELECTROSTATIC SYSTEMS IN PERIODIC BOUNDARY-CONDITIONS .3. FURTHER THEORY AND APPLICATIONS
SIMULATION OF ELECTROSTATIC SYSTEMS IN PERIODIC BOUNDARY-CONDITIONS .3. FURTHER THEORY AND APPLICATIONS
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DOI：
10.1098/rspa.1983.0077
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发表时间：
1983-01-01
期刊：
影响因子：
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通讯作者：
SMITH, ER
中科院分区：
文献类型：
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作者：
DELEEUW, SW;PERRAM, JW;SMITH, ER
本文对周期性边界条件应用于偶极粒子立方样品统计力学数值模拟的理论作了一些发展和澄清。反应场效应被严格处理。在推导新的涨落公式时，考虑了周期边界条件哈密顿量中固有的各向异性。一个微扰理论来解释各向异性长程项的描述，从一个模拟给出两个介电常数估计。这些新的结果与Stockmayer系统在约化密度0.8，约化平方偶极矩2.0和标度温度1.35下的Monte Carlo模拟相结合，根据所有数据给出介电常数估计为25 ± 2，并表明微扰理论是非常准确的。似乎有可能声称，周期性边界条件应该在几乎所有的情况下使用无限的外部介电常数，因为它们给出了一系列的配置，提供了相对非常稳定的介电常数估计。
This paper makes some developments and clarifications of the theory for the application of periodic boundary conditions to the numerical simulation of the statistical mechanics of a cubic sample of dipolar particles. The reaction-field effect is treated rigorously. The anisotropies inherent in the periodic boundary condition Hamiltonian are allowed for in the derivation of a new fluctuation formula. A perturbation theory to account for anisotropic long-ranged terms is described, giving two di-electric constant estimates from one simulation. These new results are illustrated with Monte Carlo simulations of the Stockmayer system at reduced density 0.8, reduced square dipole moment 2.0 and scaled temperature 1.35, giving a dielectric constant estimate of 25 ± 2 from all the data, and showing that the perturbation theories are very accurate. It appears possible to claim that periodic boundary conditions should be used with infinite external dielectric constant in almost all circumstances, because they then give a chain of configurations that provide comparatively very stable estimates of dielectric constant.