Theoretical Studies of Intermolecular Forces

分子间力的理论研究

• 批准号: 1566036
• 负责人: Krzysztof Szalewicz
• 金额: $ 45万
• 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: 2016
• 资助国家: 美国
• 起止时间: 2016-06-15 至 2019-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1566036&HistoricalAwards=false
• 关键词: Theoretical; Studies; Intermolecular; Forces

In this project funded by the Chemical Theory, Models and Computational Methods program in the Division of Chemistry, Professor Krzysztof Szalewicz of the University of Delaware is developing theoretical and computational methods to model and understand intermolecular forces. When two molecules are placed next to each other, each molecule acts on its partner with a weak force that is an order of magnitude weaker than the chemical forces that bind atoms together into molecules. A broad range of physical, chemical, and biological phenomena originate from such intermolecular forces. Knowledge of intermolecular forces is necessary to interpret a variety of phenomena including the structure and function of crystals and proteins. Professor Szalewicz and his coworkers are developing new ideas to improve the modeling of intermolecular forces and to extend their range of applicability. This research is expected to have an impact on metrology standards, energy resource exploration, atmospheric modeling, understanding processes in interstellar clouds, simulating biological phenomena, and predicting the crystalline forms of drugs. These computational approaches are being implemented in software that is freely available to the research community. To predict properties of clusters, biomolecular aggregates, and condensed phases, one needs to know the potential energy surfaces, also called force fields, of the system that describe the possible mutual orientations and separations between molecules. Such surfaces can be computed via ab initio approaches using symmetry-adapted perturbation theory (SAPT). SAPT provides a unique ability to interpret properties dependent on intermolecular forces in terms of the four fundamental physical mechanisms that lead to the electrostatic, exchange, induction, and dispersion contributions to the interaction energies. SAPT is based on monomers described by density-functional theory (DFT), a method denoted as SAPT (DFT), and is as accurate as the regular SAPT but significantly faster. Professor Szalewicz is working to develop SAPT further and increase its range of applicability. and strives to expand SAPT's range of applicability to molecules with hundreds of atoms, a step in the direction of physics-based biomolecular force fields which may bring biomolecular simulations to a new level of reliability.

在这个由化学系化学理论、模型和计算方法项目资助的项目中，特拉华大学的 Krzysztof Szalewicz 教授正在开发理论和计算方法来建模和理解分子间力。当两个分子彼此相邻放置时，每个分子都会以弱力作用于其伙伴，该弱力比将原子结合成分子的化学力弱一个数量级。许多物理、化学和生物现象都源于这种分子间力。 分子间力的知识对于解释各种现象（包括晶体和蛋白质的结构和功能）是必要的。 Szalewicz 教授和他的同事正在开发新的想法来改进分子间力的建模并扩展其适用范围。这项研究预计将对计量标准、能源资源勘探、大气建模、了解星际云的过程、模拟生物现象和预测药物的结晶形式产生影响。这些计算方法正在软件中实现，研究界可以免费使用。为了预测簇、生物分子聚集体和凝聚相的性质，我们需要知道系统的势能面（也称为力场），它描述了分子之间可能的相互取向和分离。可以使用对称适应扰动理论 (SAPT) 通过从头算方法计算此类表面。 SAPT 提供了一种独特的能力，可以根据导致静电、交换、感应和色散对相互作用能贡献的四种基本物理机制来解释依赖于分子间力的属性。 SAPT 基于密度泛函理论 (DFT) 描述的单体，这种方法称为 SAPT (DFT)，与常规 SAPT 一样准确，但速度明显更快。 Szalewicz 教授正在致力于进一步开发 SAPT 并扩大其适用范围。并努力将 SAPT 的适用范围扩展到具有数百个原子的分子，这是朝着基于物理的生物分子力场方向迈出的一步，这可能会将生物分子模拟的可靠性提升到一个新的水平。