Computational Studies of HCl Adsorption on Water Clusters

HCl 在水团簇上吸附的计算研究

• 批准号: 9528318
• 负责人: Robert Hinde
• 金额: $ 3.2万
• 依托单位: University of Tennessee Knoxville
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-08-15 至 1997-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9528318&HistoricalAwards=false
• 关键词: Computational; Studies; HCl; Adsorption; Water

This starter grant award to the University of Tennessee will support the research of Professor Robert J. Hinde. The theme of the research is computational studies of hydrogen chloride adsorption on water clusters. The project employs molecular dynamics computer simulation techniques to study the atomic-scale dynamical processes involved in the adsorption of HCl molecules at the surface of small water clusters. This system represents a model for the adsorption of HCl molecules at the surface of macroscopic ice particles, such as those found in polar stratospheric clouds. In contrast to earlier theoretical work, this project models both the water and HCl molecules in a way that permits the molecules to dissociate into their component ions. Adsorption of HCl on polar stratospheric cloud particles is a key first step in the chain of events leading to depletion of stratospheric ozone above Antartica. This research will provide a better understanding of the rate and mechanism of the initial step in the ozone depletion cycle.

田纳西大学的这一启动补助金将支持 Robert J. Hinde教授的研究 研究的主题是 氯化氢在水分子团簇上吸附的计算研究。 该项目采用分子动力学计算机模拟技术， 研究原子尺度的动力学过程中涉及的吸附 HCl分子在小水分子团簇的表面。 该系统 代表了HCl分子在表面吸附的模型， 宏观的冰粒，如在极地平流层中发现的冰粒 云 与早期的理论工作相比，该项目模拟了 水分子和HCl分子以一种允许分子 分解成它们的组成离子。 HCl在极地平流层云颗粒上的吸附是一个关键的第一步 导致平流层臭氧消耗的一系列事件中的一个步骤 在南极洲上空 这项研究将使人们更好地了解 臭氧消耗循环初始阶段的速率和机制。