Fundamental Studies of Solvation and Transport Phenomena in Liquids

犹他大学的格雷戈里·A·沃斯在理论和计算化学项目的支持下进行研究，以改进和应用理论和计算方法来研究水环境中的过量质子。在之前的资助期内，开发了多态经验价键(MS-EVB)方法并进行了验证。这种方法正在被推广，以扩展其精度和灵活性。该方法的具体应用包括研究质子在水和酸性溶液中的传输，过量质子在界面上的行为，质子透过膜的机理，以及低pH对疏水效应的影响。正在研究的另一种方法涉及开发和应用水体系的准确和有效的短程电势。这些势将被用来提高对电子极化率在凝聚相中的作用的理解。这项工作产生了广泛的影响，因为方法学方法提供了模拟电荷溶剂化和输运的能力，在健康科学、替代能源研究和环境科学中具有潜在的好处。这些方法和结果被整合到本科实验室中，以吸引学生从事物理科学的研究和职业。

Gregory A. Voth of the University of Utah is supported by the Theoretical and Computational Chemistry program to perform research to improve and apply theoretical and computational methods to studies of the excess proton in aqueous environments. During the prior funding period, a multi-state empirical valence bond (MS-EVB) method was developed and validated. This method is being generalized to extend its accuracy and flexibility. Specific applications of the method include studies of proton transport in water and acidic solutions, the behavior of excess protons at interfaces, the mechanism of proton permeation through membranes, and the effect of low pH on the hydrophobic effect. Another method under investigation involves the development and application of accurate and efficient short-range potentials for aqueous systems. These potentials will be used to improve understanding of the role of electronic polarizability in the condensed phase. This work is having a broad impact in that the methodological methods provide a capability for simulation of charge solvation and transport with potential benefits in health sciences, alternative energy research, and environmental science. The methods and results are integrated into undergraduate laboratories to attract students to research and careers in the physical sciences.