Development of Molecular Simulation Methods to Compute Interfacial Properties of Electrolytes

计算电解质界面性质的分子模拟方法的发展

• 批准号: 1012356
• 负责人: Jeffrey Errington
• 金额: $ 33.74万
• 依托单位: SUNY at Buffalo
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-09-15 至 2014-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1012356&HistoricalAwards=false
• 关键词: Development; Molecular; Simulation; Methods; Compute

Jeffrey Errington of the State University of New York at Buffalo is supported by an award from the Theory, Models and Computational Methods program in the Chemistry division to carry out the development of molecular simulation methods to compute interfacial properties of electrolytes. The award is co-funded by the Interfacial Processes and Thermodynamics program in CBET. The PI and his research group develop free energy-based methods to study interfacial properties of a system via connection to rigorous thermodynamic relationships. The group pursues two approaches. The first technique focuses on the evaluation of contact angles and solid-fluid interfacial tensions via determination of the surface density dependence of the so-called surface excess free energy of a system. The free energy approach has a number of advantages over the commonly-used nanodroplet route to the contact angle. The second method focuses on the determination of liquid-vapor surface tensions via area sampling techniques, which deduce the interfacial tension via measurement of the change in system free energy upon variation of the interfacial area. The research involves extending the use of transition matrix Monte Carlo methods to compute free energies to the study of electrolytes. Numerous technologies (e.g. batteries, fuel cells) contain an electrolytic fluid in contact with one or more solid surfaces. In many cases the performance of such devices is influenced significantly by the properties of the electrolyte-solid interface. It follows that the design of these applications benefits from fundamental knowledge regarding the relationship between microscopic substrate-fluid and fluid-fluid interactions within a system and the macroscopic properties it exhibits. Information of this type provides insight into how the chemistry and/or structure of a substrate can be tuned to obtain a desired behavior.Both undergraduates and graduate students are involved in this research. The PI has initiated an outreach program to middle school students that focuses on lithium-ion batteries and how they work.

位于布法罗的纽约州立大学的Jeffrey Errington获得了化学系理论、模型和计算方法项目的奖项，以开展分子模拟方法的开发，以计算电解质的界面性质。 该奖项由CBET的界面过程和热力学计划共同资助。 PI和他的研究小组开发了基于自由能的方法，通过连接到严格的热力学关系来研究系统的界面性质。 该小组采取两种办法。 第一种技术的重点是通过确定所谓的表面过剩自由能的系统的表面密度依赖性的接触角和固体-流体界面张力的评价。自由能方法与常用的纳米液滴接触角方法相比具有许多优点。 第二种方法侧重于通过面积取样技术测定液-汽表面张力，该技术通过测量界面面积变化时系统自由能的变化来推断界面张力。 该研究涉及扩展使用过渡矩阵蒙特卡罗方法来计算自由能的电解质的研究。许多技术（例如电池、燃料电池）包含与一个或多个固体表面接触的电解液。在许多情况下，这种装置的性能受到电解质-固体界面的性质的显著影响。因此，这些应用的设计受益于关于系统内的微观衬底-流体和流体-流体相互作用与其所表现出的宏观性质之间的关系的基础知识。这种类型的信息提供了深入了解如何化学和/或衬底的结构可以调整，以获得所需的行为。本科生和研究生都参与了这项研究。PI已经启动了一项面向中学生的推广计划，重点关注锂离子电池及其工作原理。