U.S.-Turkey Cooperative Research: Global Optimization of Transferable Molecular Step Potential Functions

美国-土耳其合作研究：可转移分子步势函数的全局优化

• 批准号: 0421849
• 负责人: J. Richard Elliott
• 金额: $ 3.14万
• 依托单位: University of Akron
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-09-01 至 2006-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0421849&HistoricalAwards=false
• 关键词: U.S.; Turkey; Cooperative; Research; Global

0421849 ElliottDescription: This project supports a collaborative research between Dr. Richard Elliott, Department of Chemical Engineering, Akron University, Akron, Ohio and Dr. Mehmet Camurdan, Chemical Engineering Department, Bogazici University, Istanbul, Turkey and Dr. Metin Turkay, Industrial Engineering Department, Koc University, in Istanbul, Turkey. The objective of the research is to develop a general tool for inferring molecular interaction parameters based on physical property data for vapor pressure, density, diffusivity, vapor-liquid equilibria, and liquid-liquid equilibria. Characterizations of physical properties like these play a major role in chemical process analysis and simulation and chemical product design. Characterizing these properties in terms of transferable molecular interactions will permit predictions of properties and structure-activity-relations for new compounds. Molecular dynamics simulation of the detailed molecular structure, including branching, rings, and bond-angles, is used as the basis for distinguishing isomeric and steric effects. Based on these predictions, engineers will be able to identify favorable prospective compounds "in silico," prior to experimental synthetic efforts. Intellectual Merits: The methodology of the research is based on Discontinuous Molecular Dynamics and Thermodynamic Perturbation Theory (DMD/TPT). DMD/TPT breaks the molecular potential down into discrete steps, similar to a square-well potential but with more than one attractive well. Through TPT, the characterization of the attractive potential is reduced to an approachable global optimization problem. The depths of the steps are simply continuous parameters and the deviations in the predicted physical properties comprise the objective function. The selection of optimal step widths necessitates a degree of integer programming. The optimization of site diameter carries a significant penalty in requiring a fresh simulation. Developing a strategy for global optimization of this system presents a novel challenge for optimization methodology. Although DMD/TPT is particularly well suited to this kind of optimization at this time, it is also possible through derivative and histogram reweighting methods to probe the sensitivity of physical properties to parameters in continuous potentials. As researchers using continuous potentials make progress, they will come to see the need for a reliable and efficient methodology for optimizing transferable potential parameters.Broader Impacts: These will include integrated research and education and international exchange. The PI is the co-author of a text on Chemical Engineering Thermodynamics, and has already integrated results of related previous NSF support, and his teaching should evolve to include product design requiring extensive molecular insight. It is anticipated that there will be progressively greater importance for chemical product design in the curriculum. This collaboration will demonstrate a paradigm for international research that substantially leverages the interests and capabilities in both sides.

0421849 ElliottDescription：该项目支持一项合作研究，Akron大学，阿克伦大学，俄亥俄州阿克伦大学化学工程系与Mehmet Camurdan博士，伊斯坦布尔，土耳其，土耳其伊斯坦布尔，土耳其和工业工程部的Mehmet Camurdan博士之间的合作研究。 该研究的目的是开发一种基于物理性能数据来推断分子相互作用参数的通用工具，以用于蒸气压，密度，扩散率，蒸气液平衡和液态液位平衡。 这些物理特性的特征在化学过程分析和仿真和化学产品设计中起着重要作用。 用可转移的分子相互作用来表征这些特性将允许对新化合物的性质和结构 - 活性关系进行预测。详细分子结构（包括分支，环和键角）的分子动力学模拟被用作区分异构体和空间效应的基础。基于这些预测，工程师将能够在实验合成工作之前鉴定出“硅中”的有利的前瞻性化合物。 智力优点：研究的方法基于不连续的分子动力学和热力学扰动理论（DMD/TPT）。 DMD/TPT将分子电位降低到离散步骤，类似于方孔电位，但具有多个吸引人的孔。通过TPT，有吸引力的潜力的表征将减少为一个平易近人的全球优化问题。步骤的深度仅仅是连续参数，而预测的物理属性中的偏差包括目标函数。最佳步骤宽度的选择需要一定程度的整数编程。位点直径的优化在需要新的模拟时受到重大惩罚。制定该系统全球优化的策略提出了优化方法的新挑战。 尽管目前DMD/TPT特别适合这种优化，但也可以通过衍生和直方图重新加权方法来探测物理性质对连续电位中参数的敏感性。随着使用持续潜力的研究人员取得了进步，他们将看到需要一种可靠，有效的方法来优化可转移的潜在参数。Broader的影响：这些将包括综合研究和教育以及国际交流。 PI是有关化学工程热力学文本的合着者，并且已经整合了相关的先前NSF支持的结果，他的教学应演变为包括需要广泛的分子见解的产品设计。预计对于课程中的化学产品设计将逐渐更重要。这项合作将展示国际研究的范式，该研究基本上利用了双方的利益和能力。