CAREER: Towards an accurate and illuminating theory of weak interactions between open-shell systems

职业：建立一个准确且富有启发性的开壳系统弱相互作用理论

• 批准号: 1351978
• 负责人: Konrad Patkowski
• 金额: $ 45.93万
• 依托单位: Auburn University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-03-15 至 2020-02-29
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1351978&HistoricalAwards=false
• 关键词: CAREER; Towards; accurate; illuminating; theory

Konrad Patkowski of Auburn University is supported by the Chemical Theory, Models, and Computational Methods program in the Chemistry division to develop a new approach to computing noncovalent interaction energies between open-shell systems - a multireference version of symmetry-adapted perturbation theory (SAPT). The unique feature of SAPT is its combination of high accuracy and interpretive power, the interaction energy is obtained as a sum of well-defined contributions corresponding to electrostatics, exchange repulsion, induction, and dispersion. Prof. Patkowski and his group extend the applicability of SAPT to interacting systems with significant static correlation that cannot be described by a single Slater determinant. The newly formulated methods are used to compute and interpret interaction energies involving atmospheric radicals, organic polyradicals, and small molecules adsorbed within metal organic frameworks. The NSF EPSCoR office is also supporting this research.The knowledge of interaction energies between molecules is critical for our understanding of molecular liquids and crystals, atmospheric reactions, interstellar molecules, and the structure and function of proteins. Similar interactions bind small molecules such as carbon dioxide in the porous environment of metal organic frameworks. Prof. Patkowski and his group develop new methods to compute interaction energies in a way that elucidates the underlying physics of the interaction. The understanding gained in this way helps design new frameworks that can be more effective in gas separation, in particular, in removing carbon dioxide from flue and exhaust gases so that it does not get released into the atmosphere. The new methods are implemented in an open-source computer code that is freely available to other researchers. In addition, Prof. Patkowski and his group are developing hands-on computational chemistry modules within the framework of the Auburn University Summer Science Institute, providing realistic research experience to gifted high-school students and enhancing their awareness of the careers in science.

化学理论，模型和计算方法计划在化学部的化学理论，模型和计算方法计划的支持下，开发了一种新的方法来计算开放式系统之间的非共价相互作用能量 - 对称对称性化的对称性扰动理论（SAPT）的多次跨性别版本。 SAPT的独特特征是其高精度和解释能力的结合，相互作用的能量是作为对应于静电，交换排斥，诱导和分散的明确贡献的总和。 Patkowski教授及其小组扩展了SAPT对具有显着静态相关性的相互作用系统的适用性，而单个Slater决定因素无法描述。新配制的方法用于计算和解释涉及大气自由基，有机多自由基和小分子的相互作用能量，这些分子吸附在金属有机框架中。 NSF EPSCOR办公室也支持这项研究。分子之间相互作用能的知识对于我们对分子液体和晶体，大气反应，星际分子以及蛋白质的结构和功能至关重要。在金属有机框架的多孔环境中，类似的相互作用结合了小分子，例如二氧化碳。 Patkowski教授和他的小组开发了新方法来计算相互作用能量，以阐明相互作用的基本物理。以这种方式获得的理解有助于设计新框架，这些框架在气体分离方面可能更有效，特别是从烟道和排气气中去除二氧化碳，以免被释放到大气中。新方法是在开源计算机代码中实现的，该计算机代码可自由使用。此外，帕特科夫斯基教授和他的小组正在奥本大学夏季科学学院的框架内开发动手计算化学模块，为有天赋的高中生提供了现实的研究经验，并增强了他们对科学职业的认识。