Computer simulation and theoretical results for a polar-polarizable fluid
Computer simulation and theoretical results for a polar-polarizable fluid
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可极化流体的计算机模拟和理论结果
DOI：
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发表时间：
1985
期刊：
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通讯作者：
G. Patey
中科院分区：
文献类型：
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作者：
J. Caillol;D. Lévesque;J. Weis;P. Kusalik;G. Patey
在本文中，我们提出了分子动力学（MD）的结果，可极化的Lennard-Jones粒子与永久的偶极子和四极矩的流体。与使用先前开发的自洽平均场（SCMF）近似以及LHNC和QHNC积分方程理论获得的理论结果进行了详细比较。SCMF近似被发现给一个合理准确的描述的极化系统。SCMF/QHNC和SCMF/LHNC计算都给出了介电常数和平均偶极矩的值，这是在良好的协议与MD模拟。SCMF/QHNC理论给出了更好的结果对相关函数和一些热力学性质。
In this paper we present molecular dynamics (MD) results for a fluid of polarizable Lennard-Jones particles with permanent dipole and quadrupole moments. Detailed comparisons are made with theoretical results obtained using a previously developed self-consistent mean field (SCMF) approximation together with the LHNC and QHNC integral equation theories. The SCMF approximation is found to give a reasonably accurate description of the polarizable system. The SCMF/QHNC and SCMF/LHNC calculations both give values for the dielectric constant and average dipole moment which are in good agreement with the MD simulations. The SCMF/QHNC theory gives better results for the pair correlation function and for some thermodynamic properties.