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

化学系的环境化学科学(ECS)计划将支持加州大学圣地亚哥分校的Francesco Pesani教授的研究计划。帕萨尼教授和他的学生将开发和使用新的理论模拟来模拟发生在大气气溶胶上的重要化学过程。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情况。这两个不同种类的过程对于理解气溶胶化学对气候和环境的影响至关重要。为了实现这一目标，帕萨尼教授和他的学生将开发一种用于复杂系统的分子水平计算机模拟的方法，该方法结合了在量子力学水平上对分子运动的适当处理和基于从头算的对潜在的多维势能表面的精确描述。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Pesani教授在Amber开发团队中的持续积极参与，被纳入广泛使用的用于分子动力学模拟的Amber软件。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极大地扩大分子模拟在物理化学领域的应用范围，适用于环境问题。这项研究将在一个具有重要社会意义的研究领域为本科生和研究生提供极好的培训机会。

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.