Simulation Studies of Many-body Dynamics in Liquids

威廉·斯蒂尔教授得到了 理论和计算化学课程执行 液体中多体动力学的计算机模拟。 的 所提出的计算方法对于帮助理解 液体中的分子运动以及这种运动对 观察到的红外、拉曼和去偏振光散射 谱 基于真实分子间的计算机模拟 相互作用势将被用来表示 实际的分子，选择这样的实验数据， 可供比较。 要研究的属性取决于 分子的平移和旋转运动， 组成液体。 这些属性包括：远和近 红外光谱;拉曼和去偏振光散射 光谱;热输运系数;和核自旋 偶极-偶极弛豫时间。 理论表明，这些 现象涉及二体、三体和四体动力学 捐款. 斯蒂尔建议研究 这些多天体中的每一个的大小和时间尺度 促成因素。 建议用于研究的分子范围为 简单分子如一氧化碳 例如苯甲酸乙基己酯， 分子内重定向和 全分子运动

Professor William Steele is supported by a grant from The Theoretical and Computational Chemistry Program to perform computer simulations of many-body dynamics in liquids. The proposed calculations are important as an aid to understanding molecular motion in liquids and the effects of this motion on the observed infrared, Raman, and depolarized light scattering spectra. Computer simulations based on realistic intermolecular interaction potentials will be employed to give representations of actual molecules, chosen so that experimental data are available for comparison. Properties to be studied depend on the translational and rotational motion of the molecules which composed the liquids. These properties include: far and near infrared spectra; Raman and depolarized light scattering spectra; thermal transport coefficients; and nuclear spin dipole-dipole relaxation times. Theory indicates that these phenomena involve two-, three-, and four-body dynamical contributions. Steele proposes to study the relative magnitudes and timescales for each of these many-body contributing factors. Molecules proposed for study range from simple molecules such as carbon monoxide up to relatively complex ones such as ethyl hexyl benzoate where there is competition between intramolecular reorientation and whole-molecule motions.