Problems in Statistical Mechanics

托马斯·凯斯教授得到了理论和计算化学项目的资助，负责进行液态动力学的理论研究。凯斯发展了一种依靠简谐简正波分析进行液态动力学研究的新技术。这种新的方法已经应用于过冷液体，现有的动力学理论显示了有限的成功，它能够产生自扩散的阿赫尼乌斯活化能。这项技术将进一步发展，以处理其他几个动力学参数，包括旋转扩散、谱线宽度和合作重排区域的识别。将研究的第二个主题是激光烧蚀硅和钻石的计算机模拟。这些烧蚀模拟将导致对这些材料内的能量重新分配以及热和非热激光作用的机制的更详细的描述。这个项目的重点是液体状态下的运动动力学。这项研究对控制液态或溶液中化学反应的动力学因素具有重要意义。

Professor Thomas Keyes is supported by a grant from the Theoretical and Computational Chemistry Program to perform theoretical studies on liquid state dynamics. Keyes has developed a new technique for performing dynamical studies of the liquid state which depends on harmonic normal mode analysis. This new methodology has been applied to supercooled liquids where existing dynamical theories have shown limited success, and it is capable of yielding an Arhhenius activation energy for self diffusion. The technique will be developed further to treat several other dynamical quantities including rotational diffusion, spectral linewidths, and the identification of the region of cooperative rearrangement. A secondary topic which will be studied is the computer simulation of laser ablation of silicon and diamond. These ablation simulations will lead to a more detailed picture of the energy redistribution within these materials, and the mechanism for thermal and nonthermal laser action. %%% The focus of this project is the dynamics of motion in the liquid state. The research has an important bearing on the dynamical factors which control chemical reactions in the liquid state or in solutions.