Molecular Theory of Vapor-Phase Nucleation

Howard Reiss得到了理论与计算化学项目的资助，继续他在气相成核领域的理论研究。他将以几种方式扩展和改进他的“改进液滴模型”，试图为这一重要过程建立一个完整的分子速率理论。虽然该理论与氩气成核的实验数据非常吻合，但需要将其推广到更复杂的系统中进行进一步验证。Reiss将开发一种合适的分子间潜力来处理四氯化碳，这将为该理论提供更具挑战性的测试。使用蒙特卡罗方法的计算机模拟将伴随理论发展，并将尝试改进由其他人发展的现有成核密度泛函理论。成核是一个极其重要的物理过程，在人工影响天气和环境修复领域具有重要意义。目前还没有完全分子化的“第一性原理”理论来预测这类过程的速率。Reiss正在进行的研究是朝着这种理论发展方向迈出的第一步，也是重要的一步。

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.