Fundamental Studies of Solvation and Transport Phenomena in Liquids

液体中溶剂化和输运现象的基础研究

• 批准号: 1036464
• 负责人: Gregory Voth
• 金额: $ 20.63万
• 依托单位: University of Chicago
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-01-15 至 2011-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1036464&HistoricalAwards=false
• 关键词: Fundamental; Studies; Solvation; Transport; Phenomena

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.

犹他大学的 Gregory A. Voth 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。 在之前的资助期间，开发并验证了多态经验价键（MS-EVB）方法。 该方法正在被推广以扩展其准确性和灵活性。 该方法的具体应用包括研究水和酸性溶液中的质子传输、界面处过量质子的行为、质子渗透膜的机制以及低pH值对疏水效应的影响。 正在研究的另一种方法涉及为水系统开发和应用准确有效的短程电势。 这些电势将用于增进对凝聚相中电子极化率作用的理解。 这项工作具有广泛的影响，因为该方法提供了模拟电荷溶剂化和传输的能力，对健康科学、替代能源研究和环境科学具有潜在的好处。 这些方法和结果被整合到本科生实验室中，以吸引学生从事物理科学研究和职业生涯。