Theoretical Studies of the Liquid State

David Oxtoby博士获得了理论与计算化学项目的资助，利用统计力学技术研究自由空间和固体表面上液体从气体和气体从液体成核的速率。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。对成核过程的理解在大气科学和化学分离中具有根本的重要性。Oxtoby博士最近成功地使用密度泛函方法来研究气液成核过程。在这个理论中，系统的自由能表示为粒子密度的函数，假设粒子密度是球对称的。该函数的极值用于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证明了简单流体中的气液成核，现在将扩展到处理其他过程，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.