Theoretical Studies of Intermolecular Forces

分子间力的理论研究

基本信息

批准号：
1900551
负责人：
Krzysztof Szalewicz
金额：
$ 55.53万
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：
2019
资助国家：
美国
起止时间：
2019-11-15 至 2022-10-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1900551&HistoricalAwards=false
关键词：
Theoretical Studies Intermolecular Forces

项目摘要

Professor Krzysztof Szalewicz of the University of Delaware is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry to study forces acting between molecules. Although such forces are about ten times weaker than the chemical bonding forces acting inside molecules, they determine properties of most materials and living organisms. Intermolecular forces can be calculated using methods developed by Szalewicz and coworkers. A global analytic function fitted to results of such calculations is called its force field. Once the force field is known for a molecular cluster, condensed phase, or biological aggregate all properties of such systems can be predicted by solving the classical or quantum equations for atomic motions. One goal of this research is to increase the understanding of the dependence of these properties on specifics of intermolecular forces, which provides guidance in designing new materials. Another goal is to improve algorithms and computational methods to make first-principles predictions for systems several times larger than it is now possible. The physics-based force fields to be calculated hold promise for transforming the field of biomolecular simulations and of materials modelling and design. Such force fields are also relevant for metrology standards and for interpreting spectroscopic or scattering measurements, provide data for constructing models of the atmosphere, and help to understand processes in interstellar molecular clouds. The new crystal structure predictions methods can assist pharmaceutical industry in finding polymorphic forms of drugs.The overarching goal of Szalewicz's research is to increase the first-principles-based understanding of physical, chemical, and biochemical phenomena that depend on intermolecular forces. High-accuracy intermolecular force fields can be computed using symmetry-adapted perturbation theory (SAPT), which was co-developed by Szalewicz's group. 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 based on monomers described by density-functional theory (DFT), a method denoted as SAPT(DFT), is as accurate as SAPT, but computationally more efficient. The developments of theory include work on nonlocal correlation functionals which predict accurate dispersion energies within the DFT framework, improved DFT methods that can be paired with accurate dispersion energies, extensions of the automated force-field generation method developed earlier in Szalewicz's group to flexible monomers, multicomponent methods for crystal structure predictions from first principles, and universal force fields based on ab initio computed monomer properties, a step in the direction of physics-based biomolecular force fields. Several applications of these methods to systems of current experimental, observational, or technological interest are also pursued.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

特拉华大学的Krzysztof Szalewicz教授得到了化学理论，模型和计算方法计划的奖项，用于研究分子之间作用的力量。尽管这种力比作用于分子内部的化学键合力弱约十倍，但它们确定了大多数材料和生物体的性质。可以使用Szalewicz和同事开发的方法来计算分子间力。该计算结果拟合的全局分析函数称为其力场。一旦通过分子簇知道了力场，可以通过求解原子运动的经典或量子方程来预测这种系统的所有特性。这项研究的目标之一是提高对这些特性对分子间力细节的依赖性的理解，这为设计新材料提供了指导。另一个目标是改善算法和计算方法，以对系统的第一原理进行预测，比现在大几倍。要计算的基于物理的力场有望改变生物分子模拟和材料建模和设计的场。这种力场也与计量学标准和解释光谱或散射测量，为构建大气模型提供数据，并有助于了解星际分子云中的过程。新的晶体结构预测方法可以帮助制药行业寻找药物的多态性形式。Szalewicz的研究的总体目标是提高对依赖于分子间力的物理，化学和生化现象的基于原则的理解。高临界性可以使用适应对称性的扰动理论（SAPT）计算出高分子间力场，该理论是由Szalewicz组共同开发的。 SAPT提供了独特的能力，可以根据四种基本物理机制来解释属性，从而导致静电，交换，诱导和分散贡献对相互作用能的贡献。 SAPT基于由密度功能理论（DFT）描述的单体（一种表示为SAPT（DFT））的SAPT，与SAPT一样准确，但计算上更有效。 The developments of theory include work on nonlocal correlation functionals which predict accurate dispersion energies within the DFT framework, improved DFT methods that can be paired with accurate dispersion energies, extensions of the automated force-field generation method developed earlier in Szalewicz's group to flexible monomers, multicomponent methods for crystal structure predictions from first principles, and universal force fields based on ab initio computed monomer性质，朝基于物理的生物分子力场方向迈出的一步。这些方法在当前的实验，观察或技术兴趣的系统中的几种应用也被追求。该奖项反映了NSF的法定任务，并且使用基金会的知识分子优点和更广泛的影响审查标准，被认为值得通过评估来获得支持。