First-principles Monte Carlo simulations of fluid phase equilibria at extreme conditions

华盛顿大学的Lev D.Gelb是由理论和计算化学计划资助的，该计划利用基于第一原理能量评估的蒙特卡罗模拟来研究极端条件下的流体相平衡。这种方法正被应用于元素周期表中元素系统的高温流体相行为的调查。应用包括各种元素中的液-液和液-汽相转变。元素在液态金属中的溶解度也在考虑之中，未来将扩展到分子流体以及耦合的化学和相平衡。这项工作在为实验数据不准确或不可用的系统提供高质量的相共存数据方面产生了更广泛的影响。这些数据对从材料加工到能源生产的科学和工程应用都很有价值。在这个项目中开发的代码将在网上免费获得。它们为任何涉及大量半独立电子结构计算的项目提供了一个平台。PI将他的研究成果整合到他的教学活动中，并积极让本科生参与计算研究和培训。

Lev D. Gelb of Washington University is funded by the Theoretical and Computational Chemistry Program to study fluid phase equilibria at extreme conditions using Monte Carlo simulations based on first-principles energy evaluations. This method is being applied to a survey of the high-temperature fluid phase behavior of elemental systems across the periodic table. Applications include liquid-liquid and liquid-vapor transitions in a variety of elements. The solubility of elements in liquid metals is also under consideration, with future extensions to molecular fluids and coupled chemical and phase equilibria. This work is having a broader impact in providing high-quality phase coexistence data for systems for which experimental data are inaccurate or unavailable. These data are valuable for scientific and engineering applications from materials processing to energy productions. The codes developed in this project will be freely available online. They provide a platform for any project involving large numbers of semi-independent electronic structure calculations. The PI integrates the results of his research in his teaching activities, and actively involves undergraduates into computational research and training.