Molecular simulations of water uptake and nitrogen oxides reactions on aerosol surfaces

气溶胶表面吸水和氮氧化物反应的分子模拟

• 批准号: 1111364
• 负责人: Francesco Paesani
• 金额: $ 40.5万
• 依托单位: University of California-San Diego
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-08-15 至 2014-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1111364&HistoricalAwards=false
• 关键词: Molecular; simulations; water; uptake; nitrogen

The Environmental Chemical Sciences (ECS) program of the Division of Chemistry will support the research program of Prof. Francesco Paesani of the University of California at San Diego. Prof. Paesani and his students will develop and employ new theoretical simulations to model important chemical processes taking place on atmospheric aerosols. The proposed research project aims to gain molecular level understanding of the uptake of water and nitrogen on atmospheric aerosols. These two heterogeneous processes are central for understanding the impacts that aerosol chemistry has on climate and the environment. To realize this goal Prof. Paesani and his students will develop a methodology for molecular-level computer simulations of complex systems which combines a proper treatment of molecular motions at a quantum-mechanical level with a precise ab initio-based description of the underlying multidimensional potential energy surface.The research project is of great importance to atmospheric sciences. Theoretical methodologies developed during the course of the study will be incorporated into the widely used AMBER software for molecular dynamics simulations through an ongoing active involvement of Prof. Paesani in the AMBER development team. The AMBER software package is currently used by over 500 research groups worldwide and the new methodology developed within this research project will greatly extend the range of applications of molecular simulations in the realm of physical chemistry applied to environmental problems. The study will provide excellent training opportunities to undergraduate and graduate students in an area of research of great societal importance.

化学系的环境化学科学（ECS）计划将支持圣地亚哥加州大学的Francesco Paesani教授的研究计划。 Paesani教授和他的学生将开发和采用新的理论模拟来模拟大气气溶胶中发生的重要化学过程。拟议的研究项目旨在从分子水平上了解大气气溶胶对水和氮的吸收。这两个异质过程是理解气溶胶化学对气候和环境影响的核心。为了实现这一目标，Paesani教授和他的学生将开发一种方法，用于复杂系统的分子水平计算机模拟，该方法将在量子力学水平上正确处理分子运动与精确的基于从头计算的多维势能面描述相结合。该研究项目对大气科学非常重要。在研究过程中开发的理论方法将通过Paesani教授在AMBER开发团队中的持续积极参与，被纳入广泛使用的AMBER分子动力学模拟软件中。AMBER软件包目前被全球500多个研究小组使用，该研究项目开发的新方法将大大扩展分子模拟在物理化学领域应用于环境问题的范围。该研究将为本科生和研究生在具有重大社会重要性的研究领域提供绝佳的培训机会。