Theoretical Studies of the Liquid State

David Oxtoby博士得到了理论和计算化学计划的资助，他使用统计机械技术来研究液体在自由空间和固体表面的成核率。还将进行原子流体、熔盐、胶体悬浮液、分子液体、金属和金属合金结晶的成核研究。对成核过程的了解在大气科学和化学分离中具有重要意义。奥克斯托比博士最近成功地使用密度泛函方法研究了气液成核过程。在这个理论中，系统的自由能被表示为粒子密度的泛函，假设粒子密度是球对称的。该泛函的极值被用来表征成核过程的过渡态，包括势垒高度和形状。这种方法已经成功地用于简单流体中的气液成核，现在将扩展到其他过程的处理，如气泡形成和结晶。

Dr. David Oxtoby is supported by a grant from The Theoretical and Computational Chemistry Program to use statistical mechanical techniques to study the rate of nucleation of liquids from gases and of gases from liquids, both in free space and at solid surfaces. Nucleation studies of crystallization from atomic fluids, molten salts, colloidal suspensions, molecular liquids, metals and metallic alloys will also be conducted. An understanding of the nucleation process is of fundamental importance in atmospheric science, and in chemical separations. Dr. Oxtoby has recently been successful in using density functional methodology to study the gas-liquid nucleation process. In this theory, the free energy of the system is expressed as a functional of the particle density which is assumed to be spherically symmetric. Extrema of this functional are used to characterize the transition state, both barrier height and shape, for the nucleation process. This methodology has already been successfully demonstrated for gas-liquid nucleation in simple fluids, and will now be extended to the treatment of other processes such as bubble formation and crystallization.