Theoretical and Computational Studies of Molecular Dynamics

分子动力学的理论与计算研究

• 批准号: 1145227
• 负责人: Joel Bowman
• 金额: $ 45万
• 依托单位: Emory University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-02-01 至 2016-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1145227&HistoricalAwards=false
• 关键词: Theoretical; Computational; Studies; Molecular; Dynamics

Joel Bowman of Emory University is supported by an award from the Chemical Theory, Models and Computational Methods program to develop fully-flexible potential energy surface and dipole moment surfaces for water, based on the highest level of ab initio theory. This predictive model for water uses the most accurate two-body and three-body interactions that are obtained and represented using novel mathematical representations having the property that they are invariant with respect to permutation of the identical H atoms. This potential and dipole moment surface is used to predict the quantum properties of water and ices including their infrared spectra, their response to external electric fields and general interactions with solutes. The properties of the hydrated proton, a notoriously challenging problem, is being studied in detail. In terms of broader impacts, the results of this research are applicable to the many ways that water affects the health and wellbeing of society. The software to perform quantum vibrational calculations for pure water and mixed solvent-solute systems will be made freely available to the scientific community through a website. The database of roughly 40 000 three-water molecule ab initio energies will be also be made available to the community for purposes of developing efficient mathematical representations of this data as well as testing a variety of approximate electronic structure methods. A workshop on the software will bring together researchers, especially younger ones, from both theoretical and experimental backgrounds. Workshop and research results will be communicated to the public via a website.

埃默里大学（Emory University）的乔尔·鲍曼（Joel Bowman）得到了化学理论，模型和计算方法计划的奖项，该计划根据最高水平的从头启动理论开发了完全柔滑的势能表面和偶极矩表面。 这种水的预测模型使用了最准确的两体和三体相互作用，这些相互作用是使用具有相同H原子的固定性具有不变特性的新型数学表示获得和表示的。这种潜力和偶极矩表面用于预测水和冰的量子特性，包括其红外光谱，它们对外部电场的反应以及与溶质的一般相互作用。正在详细研究水合质子的特性，这是一个臭名昭著的具有挑战性的问题。就更广泛的影响而言，这项研究的结果适用于水影响社会健康和福祉的多种方式。将通过网站免费向科学界免费获得纯净水和混合溶剂溶液系统的量子振动计算的软件。还将向社区提供大约40 000个三水分子的数据库，以开发该数据的有效数学表示以及测试各种近似电子结构方法。该软件的研讨会将从理论和实验背景中汇集研究人员，尤其是年轻的研究人员。研讨会和研究结果将通过网站传达给公众。