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.

纽约州立大学的杰弗里·埃灵顿（Jeffrey Errington）得到了化学部理论，模型和计算方法计划的奖励，以开发分子模拟方法，以计算电解质的界面特性。 该奖项由CBET的界面过程和热力学计划共同资助。 PI及其研究小组开发了基于自由能量的方法，通过与严格的热力学关系联系来研究系统的界面特性。 该小组采用两种方法。 第一种技术的重点是通过确定系统的表面密度依赖性来评估接触角度和固体界面界面张力。自由能方法比通向接触角的常用纳米圆形路线具有许多优势。 第二种方法着重于通过面积抽样技术确定液体蒸气表面张力，这些技术通过测量界面区域变化后系统自由能的变化来推断界面张力。 这项研究涉及扩展使用过渡矩阵蒙特卡洛方法将自由能计算到电解质的研究中。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，此类设备的性能受到电解质 - 固界界面的特性的显着影响。因此，这些应用的设计受益于有关系统中微观基材 - 流体和流体流体相互作用与其展示的宏观特性之间的关系的基本知识。这种类型的信息提供了有关如何调整底物的化学和/或结构以获得所需行为的见解。本科生和研究生都参与了这项研究。 PI向中学生启动了一项外展计划，该计划专注于锂离子电池及其工作方式。