摘要
解析了维里公式的推导过程,提出了更为具体合理的模拟计算控制公式,用于周期性边界条件下流体模型输运系数计算。针对目前存在的压强计算结果不稳定的问题,提出了压强计算结果的影响因素,并从零剪切粘度模拟结果出发验证计算控制公式的可行性,为纳米级周期性边界条件下三维流体模型的压强及粘度计算提供了依据。
Virial pressure formula which is usually used in equilibrium molecular simulation is introduced and analyzed under periodic boundary.By analyzing the deriving process of virial formula,a specific and reasonable control formula is put forward.In order to solve the instability of pressure result,influencing factors are analyzed.Finally control formula is verified by the simulation result of zero shear viscosity.It will be a useful reference for the pressure and zero shear viscosity simulation under periodic boundary.
出处
《武汉理工大学学报》
CAS
CSCD
北大核心
2011年第8期99-103,共5页
Journal of Wuhan University of Technology
基金
河北省自然科学基金(E2011203094)
关键词
分子动力学
压强计算
周期性边界条件
粘度系数
molecular simulation
pressure calculation
periodic boundary
viscous coefficient
