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：该项目支持俄亥俄州阿克伦大学化学工程系Richard Elliott博士与土耳其伊斯坦布尔Bogazici大学化学工程系Mehmet Camurdan博士和土耳其伊斯坦布尔Koc大学工业工程系Metin Turkay博士之间的合作研究。这项研究的目的是开发一种通用工具，用于根据蒸汽压、密度、扩散系数、汽液平衡和液-液平衡的物理性质数据来推断分子相互作用参数。这些物理性质的表征在化工过程分析和模拟以及化工产品设计中起着重要作用。根据可转移的分子相互作用来表征这些性质将允许预测新化合物的性质和结构-活性-关系。详细的分子结构的分子动力学模拟，包括支化、环和键角，被用作区分同分异构体和立体效应的基础。在这些预测的基础上，工程师们将能够在试验性合成努力之前，“在硅胶中”识别出有利的潜在化合物。智力优势：这项研究的方法论基于不连续分子动力学和热力学微扰理论(DMD/TPT)。DMD/TPT将分子势能分解成多个离散的步骤，类似于方形势垒，但具有不止一个有吸引力的势垒。通过TPT，吸引势的描述被归结为一个可逼近的全局优化问题。步骤的深度是简单的连续参数，预测的物理性质的偏差构成目标函数。选择最佳步长需要一定程度的整数规划。在需要新的模拟时，场地直径的优化会带来很大的损失。制定该系统的全局优化策略对优化方法提出了新的挑战。虽然DMD/TPT此时特别适合于这种优化，但也可以通过导数和直方图重新加权的方法来探索物理性质对连续势中参数的敏感性。随着使用连续潜力的研究人员取得进展，他们将逐渐认识到需要一种可靠而有效的方法来优化可转移的潜力参数。更广泛的影响：这些将包括综合研究和教育以及国际交流。PI是一篇关于化学工程热力学的文章的合著者，并且已经整合了以前相关NSF支持的结果，他的教学应该发展到包括需要广泛的分子洞察力的产品设计。预计化学产品设计在课程中的重要性将逐渐提高。这一合作将展示一种国际研究范式，充分利用双方的兴趣和能力。