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.

埃默里大学的乔尔·鲍曼得到了化学理论、模型和计算方法计划的支持，该计划基于从头算理论的最高水平，为水开发完全灵活的势能面和偶极矩表面。水的这个预测模型使用了最精确的二体和三体相互作用，这些相互作用是用新的数学表示法获得和表示的，这些数学表示法具有它们相对于相同H原子的排列不变的特性。这种势和偶极矩表面被用来预测水和冰的量子性质，包括它们的红外光谱、它们对外部电场的响应以及它们与溶质的一般相互作用。水合质子的性质是一个众所周知的具有挑战性的问题，目前正在进行详细的研究。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许多方式。对纯水和混合溶剂-溶质体系进行量子振动计算的软件将通过一个网站免费提供给科学界。约有40,000个三水分子从头算能量的数据库也将提供给社会各界，以便开发这些数据的有效数学表示法，以及测试各种近似电子结构方法。关于该软件的研讨会将汇集来自理论和实验背景的研究人员，特别是年轻的研究人员。研讨会和研究成果将通过网站向公众公布。