New Directions in the Study of Ice and Water Clusters

冰和水团簇研究的新方向

• 批准号: 0109243
• 负责人: Sherwin Singer
• 金额: $ 27万
• 依托单位: Ohio State University Research Foundation -DO NOT USE
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-08-01 至 2005-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0109243&HistoricalAwards=false
• 关键词: New; Directions; Study; Ice; Water

Sherwin Singer of the Ohio State University is supported by the Theoretical and Computational Chemistry Program to study a wide range of aqueous systems, from small water clusters to bulk water and ice, using both analytical and numerical theoretical methods. One unifying thread in this research is the analysis of water structures in terms of the topology of the hydrogen bond network. Working with the hydrogen bond topology yields analytical results for systems where only numerical simulations would seem feasible. Moreover, the analytical approach allows extraction of hydrogen bonding properties from small water clusters or ice unit cells and, in a very general fashion, application of these parameters to systems large enough for statistical simulations. In this way, the results of high level ab initio calculations on small systems can be extended to predict statistical properties in the thermodynamic limit. Statistical simulations will also be performed with empirical potentials, including the PI's own dissociating water model. Other plans include checks on the performance of empirical potentials with ab initio studies, quantum Monte Carlo studies of vibrational motion, and development of new ab initio molecular dynamics methods.Modeling the behavior of biological molecules, systems in atmospheric chemistry, or pollutants in the ground water requires accurate models for liquid water, ice, and water clusters. The models for liquid water that exist are in need of improvements, which will result from the outcomes of this research.

俄亥俄州州立大学的Sherwin Singer在理论和计算化学项目的支持下，使用分析和数值理论方法研究了各种各样的水系统，从小的水簇到大量的水和冰。在这项研究中的一个统一的线程是分析水结构的氢键网络的拓扑结构。与氢键拓扑结构的工作产生的系统，只有数值模拟似乎是可行的分析结果。此外，分析方法允许提取的氢键性质从小的水团簇或冰单元格，并在一个非常普遍的方式，这些参数的应用程序到系统足够大的统计模拟。这样，高水平的从头计算结果的小系统可以扩展到预测的热力学极限的统计性质。统计模拟也将与经验潜力，包括PI自己的解离水模型。 其他计划包括用从头算研究检验经验势的性能，振动运动的量子蒙特卡罗研究，以及发展新的从头算分子动力学方法。模拟生物分子的行为，大气化学中的系统，或地下水中的污染物需要液态水，冰和水团簇的精确模型。 现有的液态水模型需要改进，这将导致这项研究的结果。