Computational study of water/vapor, ice/vapor and ice/water interfaces and their interaction with ions and trace atmospheric gases

水/蒸汽、冰/蒸汽和冰/水界面及其与离子和微量大气气体相互作用的计算研究

• 批准号: 0957653
• 负责人: Marcelo Carignano
• 金额: $ 27.19万
• 依托单位: Northwestern University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-07-01 至 2014-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0957653&HistoricalAwards=false
• 关键词: Computational; study; water; vapor; ice

The Environmental Chemical Sciences (ECS) program of the Division of Chemistry will support the research program of Prof. Marcelo Carignano of Northwestern University. Prof. Carignano and his students develop a polarizable water model to be used in full atomistic simulations to study water/vapor, ice/vapor and ice/water interfaces and their interaction with ions, trace atmospheric components and pollutant molecules in a temperature range relevant to atmospheric chemistry, which includes the water supercooled regime and ice. The project will increase our molecular level understanding of the role of water/vapor and ice/vapor interfaces in chemical reactions leading to cloud electrification and of the functionality and reactivity of the ice/water interface, which is a natural habitat for a diverse range of microbial organisms. The project will provide excellent educational opportunities for students, including some from under represented groups, desiring to work at the forefront of environmental science.

化学系的环境化学科学(ECS)计划将支持西北大学Marcelo Carignano教授的研究计划。Carignano教授和他的学生开发了一个可极化水模型，用于完全原子模拟，以研究水/蒸汽、冰/蒸汽和冰/水界面及其与离子的相互作用，在与大气化学有关的温度范围内，包括水过冷状态和冰，跟踪大气成分和污染物分子。该项目将提高我们对水/蒸汽和冰/蒸汽界面在导致云带电的化学反应中的作用以及冰/水界面的功能和反应性的分子水平的了解，冰/水界面是各种微生物的自然栖息地。该项目将为学生提供极好的教育机会，包括一些来自代表性不足群体的学生，他们希望在环境科学的前沿工作。