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: 2014
• 资助国家: 加拿大
• 起止时间: 2014-01-01 至 2015-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=548511
• 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.

我小组中的一般重点是研究超分子系统中复杂的凝结相反应机制，特别强调了与生物学和表面 /环境科学相关的应用。在本授予期的持有期间，我们的研究将涉及研究诸如质子溶液中质子转移反应等基本过程和水/生物膜界面。