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

研究酸碱中和反应的机制：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: 2015
• 资助国家: 加拿大
• 起止时间: 2015-01-01 至 2016-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=571623
• 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. The importance of the proposed research stems not only from advancing our knowledge of ubiquitous physico-chemical processes, but also from its potential applicability in important industrial fields including computer-assisted drug design. In addition, the present research program will enable students working in our group to develop technical and scientific skills useful in various fields such as information technology, nanotechnology, pharmaceutical and computer science. Last, but not least, an important part of our research efforts will be directed toward developing new and more powerful computational software capable of simulating intricate condensed phase transformations.

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。 拟议研究的重要性不仅源于提高我们无处不在的知识 物理化学过程，以及其在重要工业领域的潜在适用性 计算机辅助药物设计。此外，本研究计划将使我们小组中的学生能够开发在信息技术，纳米技术，制药和计算机科学等各个领域中有用的技术和科学技能。最后但并非最不重要的一点是，我们的研究工作中的重要组成部分将致力于开发能够模拟复杂的凝结相变的新的，更强大的计算软件。