GOALI: A Quantum Mechanics Based Method for Properties Predictions and Product Improvements Using Molecular Design

GOALI：基于量子力学的方法，利用分子设计进行性能预测和产品改进

• 批准号: 0853685
• 负责人: Stanley Sandler
• 金额: $ 35.5万
• 依托单位: University of Delaware
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-09-01 至 2012-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0853685&HistoricalAwards=false
• 关键词: GOALI; Quantum; Mechanics; Based; Method

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5). The research proposal is supported in part through the funds from the Grant Opportunities for Academic Liaison with Industry (GOALI) program for cooperative research between the research group of Professor Stanley I. Sandler of the Department of Chemical Engineering at the University of Delaware and Drs. Steven Lustig and Michael Crawford at the Experimental Station of the DuPont Company in Wilmington Delaware. The project will have long term energy and environmental impact. It involves simulation/modeling and comparisons with experimentation.The thermodynamics research will focus on improvements to the recent quantum mechanics based physical and chemical properties prediction method, COSMO-SAC, developed at the University of Delaware, and its combination with a molecular design methodology developed by Steven Lustig at DuPont to areas of both scientific and industrial interest. There are three specific, but related areas of research in this proposal are improvement of the basic COSMO-SAC model to better represent London dispersion interactions, and then reparameterization of the model using databases available at the University of Delaware and at the DuPont Company; an experimental test of a fundamental assumption of the COSMO-SAC and related models of the independence of the solute molecular conformation on the solvent in which it is located using Raman spectroscopy at the DuPont Company; and combination of the proposed refinements with the COSMOdesign methodology to develop a self contained tool that can be used to design molecules to achieve certain performance goals. Intellectual Merit There are three features of this proposal of original and distinct intellectual merit. The first is the combination of a quantum mechanics based approach to predicting the thermodynamic properties in a novel manner with an artificial intelligence based method to choose fluids and mixtures to meet specifications for the optimal design of a product or process. Second is the further development of this quantum based method by a significant improvement in the way dispersion and hydrogen bonding energies are treated based on better physiochemical theory and descriptions. Finally, while the solution effects on conformations of molecules is known to be important, for example, in the coiling and uncoiling or polymers and folding and unfolding (denaturation) of proteins, this effect is largely ignored in the description of smaller molecules. The PIs will examine the importance of changes in molecular conformation experimentally in this research, and then incorporate this information into thermodynamic properties model. Broader Impacts The most important impact of the research proposed is the development of a publically-available, completely new design tool for chemists and engineers to use in reverse engineering of a product or solvent, and especially those with environmentally acceptability. That is, once a desired set of properties for a product or solvent have been specified, the result of the proposed research will allow pure fluids or mixtures to be identified that have these properties, even if there are no experimental data or the substance(s)has not yet even been synthesized. One such example is ionic liquids, of which there are many possible based on different choices of anion and cation, while only a few have been synthesized. Another would be in choosing a new refrigerant or refrigerant to meet energy efficient or environmental standards. Still other applications of the method include using the quantum mechanical based theory to selective binding of substances to electronic and biological substrates; estimating toxicity; and to the design of pharmaceutical and other biologics with desired drug formulation and/or delivery properties. In addition to the scientific and engineering impact of the research, at least one Ph.D. and one postdoctoral associate will receive training under the proposed grant, thereby increasing the U.S. pool of trained professionals. Also, through the RISE program of the University of Delaware, we will involve undergraduate students from underrepresented minorities in the research.

该奖项是根据2009年美国复苏和再投资法案（公法111-5）资助的。该研究提案部分由Stanley I教授的研究小组之间的合作研究的学术联络与工业（GOALI）计划的赠款机会基金支持。特拉华州大学化学工程系的桑德勒博士和特拉华州威尔明顿杜邦公司实验站的史蒂文·勒斯蒂格博士和迈克尔·克劳福德博士。 该项目将产生长期的能源和环境影响。它包括模拟/建模和比较与experiments.The热力学研究将集中在最近的量子力学为基础的物理和化学性质预测方法，COSMO-SAC，在特拉华州大学开发的改进，并与杜邦公司的Steven Lustig开发的分子设计方法学的科学和工业利益的领域相结合。本建议中有三个具体但相关的研究领域：改进基本COSMO-SAC模型，以更好地表示伦敦色散相互作用，然后利用特拉华州大学和杜邦公司的数据库重新参数化模型;这是对宇宙基本假设的实验测试-SAC和溶质分子构象与其所处溶剂无关的相关模型，使用杜邦公司的拉曼光谱;以及将所提出的改进与COSMOdesign方法相结合，以开发可用于设计分子以实现某些性能目标的自包含工具。智力价值这个具有独创性和独特智力价值的建议有三个特点。第一种是将基于量子力学的方法与基于人工智能的方法相结合，以新颖的方式预测热力学性质，以选择流体和混合物，以满足产品或过程的最佳设计规范。第二是进一步发展这种基于量子的方法，通过基于更好的物理化学理论和描述处理色散和氢键能的方式的显着改进。最后，虽然已知溶液对分子构象的影响是重要的，例如，在蛋白质的卷曲和展开或聚合物以及折叠和展开（变性）中，这种影响在较小分子的描述中很大程度上被忽略。在本研究中，PI将通过实验研究分子构象变化的重要性，然后将这些信息纳入热力学性质模型。更广泛的影响拟议的研究的最重要的影响是开发一个公开的，全新的设计工具，化学家和工程师使用的产品或溶剂的逆向工程，特别是那些与环境可接受的。也就是说，一旦指定了产品或溶剂的一组所需属性，所提出的研究结果将允许识别具有这些属性的纯流体或混合物，即使没有实验数据或物质尚未合成。一个这样的例子是离子液体，基于阴离子和阳离子的不同选择，有许多可能的离子液体，而只有少数已经合成。另一个是选择一种新的制冷剂或制冷剂，以满足能源效率或环境标准。该方法的其他应用包括使用基于量子力学的理论来选择性地将物质结合到电子和生物基质;估计毒性;以及设计具有所需药物制剂和/或递送性质的药物和其他生物制剂。除了研究的科学和工程影响，至少有一个博士。一名博士后助理将在拟议的赠款下接受培训，从而增加美国训练有素的专业人才库。此外，通过特拉华州大学的RISE计划，我们将让来自代表性不足的少数民族的本科生参与研究。