用德劳德振荡器模拟极化分子离子液体。
Simulating polarizable molecular ionic liquids with Drude oscillators.
机构信息
Department of Computational Biological Chemistry, University of Vienna, Währingerstrasse 17, A-1090 Vienna, Austria.
出版信息
J Chem Phys. 2010 Oct 21;133(15):154511. doi: 10.1063/1.3493689.
Abstract
The Drude oscillator model is applied to the molecular ionic liquid 1-ethyl-3-methyl-imidazolium triflate. The range of manageable Drude charges is tested. The strength of the polarizability is systematically varied from 0% to 100%. The influence on the structure, single particle dynamics, and collective dielectric properties is investigated. The generalized dielectric constant can be decomposed into a dielectric permittivity, a dielectric conductivity, and an optical dielectric constant ɛ(∞). The major part of the static generalized dielectric constant comes from the collective rotation of the ions, i.e., the dielectric permittivity. The translational contribution from the dielectric conductivity is about 58% of the dielectric permittivity. For the evaluation of the optical dielectric contribution, the computational dielectric theory was adapted to the case of heterogeneous polarizabilities. In case of 100% polarizability, it reaches a value of approximately 2.
摘要
该 Drude 振荡器模型被应用于分子离子液体 1-乙基-3-甲基-咪唑三氟甲磺酸酯。可处理的 Drude 电荷范围进行了测试。介电常数从 0%到 100%系统地变化，研究了其对结构、单粒子动力学和集体介电性质的影响。广义介电常数可分解为介电常数、介电导率和光介电常数ɛ(∞)。静态广义介电常数的主要部分来自于离子的集体旋转，即介电常数。介电导率的平移贡献约为介电常数的 58%。对于光学介电贡献的评估，计算介电理论被应用于非均匀极化率的情况。在 100%极化率的情况下，它达到了大约 2 的值。
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