Fundamental Studies of Solvation and Transport Phenomena in Liquids

Gregory A.犹他州大学的Voth得到了理论和计算化学项目的支持，以进行研究，改进和应用理论和计算方法来研究水环境中的过量质子。 在上一个资助期间，开发并验证了多态经验价键（MS-EVB）方法。 这种方法正在推广，以扩大其准确性和灵活性。 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，过量质子在界面处的行为，质子透过膜的机制，以及低pH值对疏水效应的影响。 另一种正在研究的方法涉及开发和应用准确和有效的水溶液体系的短程电位。 这些潜力将被用来提高对凝聚相中的电子极化率的作用的理解。 这项工作具有广泛的影响，因为方法学方法提供了模拟电荷溶剂化和运输的能力，在健康科学，替代能源研究和环境科学中具有潜在的利益。 方法和结果被整合到本科实验室，以吸引学生在物理科学的研究和职业生涯。

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.