Investigating the mechanism of acid-base neutralization reactions: An ab initio MD approach

研究酸碱中和反应的机理：从头算 MD 方法

• 批准号: 311791-2011
• 负责人: Iftimie, Radu
• 金额: $ 2.55万
• 依托单位: Université de Montréal
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2013
• 资助国家: 加拿大
• 起止时间: 2013-01-01 至 2014-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=526258
• 关键词: Investigating; mechanism; acid; base; neutralization

The general focus in my group is on the investigation of complex condensed phase reaction mechanisms in supramolecular systems, with particular emphasis on applications relevant to biology and surface / environmental science. During the tenure period of the present grant our research will be concerned with the study of such fundamental processes as proton transfer reactions in bulk aqueous solutions and at water/biological membrane interfaces.

在我的小组的一般重点是在超分子系统中的复杂凝聚相反应机制的调查，特别强调与生物学和表面/环境科学的应用。在本基金的任期内，我们的研究将关注于本体水溶液和水/生物膜界面的质子转移反应等基本过程的研究。