Theoretical Studies of the Liquid State

大卫奥克斯托比是由资助的理论 和计算化学计划使用统计 机械技术来研究成核率 液体从气体和气体从液体，无论是在自由 空间和固体表面。 成核研究 从原子流体、熔盐、胶体中结晶 悬浮液、分子液体、金属和金属合金将 也进行。 对成核过程的理解 在大气科学中至关重要， 化学分离 奥克斯托比博士最近成功地利用密度 研究气液成核的泛函方法 过程 在这个理论中，系统的自由能是 表示为颗粒密度的函数， 假设是球对称的。 极端的 泛函用于表征过渡态， 势垒高度和形状，用于成核过程。 这 该方法已经成功地证明， 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.