Molecular Theory of Vapor-Phase Nucleation

霍华德·赖斯得到了理论和 计算化学计划，继续他的理论研究， 气相成核区。 他将扩大和改善他的 “修正液滴模型”的几种成核方式的尝试 为这个重要的过程发展一个完整的分子速率理论。 尽管理论与实验结果非常吻合， 关于氩气成核的数据，它需要扩展到更复杂的 系统进行进一步核查。 Reiss将开发一个合适的 处理四氯化碳的分子间潜力，这将 对这个理论进行了更具挑战性的检验 计算机模拟 使用蒙特卡罗方法将伴随着理论的发展， 并尝试改进现有的密度泛函理论 其他人已经开发出的成核技术。 成核是一个极其重要的物理过程， 在人工影响天气和环境领域的影响 补救措施 目前还没有完全的分子“第一次”。 原理”理论来预测这种过程的速率。 的 赖斯正在进行的研究是第一个也是重要的一步， 这是理论发展的方向。

Howard Reiss is supported by a grant from the Theoretical and Computational Chemistry program to continue his theoretical research in the area of vapor-phase nucleation. He will extend and improve his "modified liquid drop model" for nucleation in several ways in an attempt to develop a fully molecular rate theory for this important process. Although the theory has provided excellent agreement with experimental data on nucleation of Argon, it needs to be extended to more complex systems for further verification. Reiss will develop a suitable intermolecular potential for treating carbon tetrachloride which will provide a more challenging test of the theory. Computer simulations using Monte Carlo methods will accompany the theoretical developments, and attempts will be made to improve existing density functional theories for nucleation which have been developed by others. Nucleation is an extremely important physical process which has implications in the area of weather modification and environmental remediation. At the current time there is no fully molecular "first principles" theory for predicting the rate of such processes. The research being performed by Reiss is a first and significant step in the direction of such a theoretical development.