Vibrational dynamics of glasses and large molecules and its influence on thermal conduction and reaction kinetics

玻璃和大分子的振动动力学及其对热传导和反应动力学的影响

• 批准号: 0512145
• 负责人: David Leitner
• 金额: $ 33.3万
• 依托单位: Board of Regents, NSHE, obo University of Nevada, Reno
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-05-01 至 2010-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0512145&HistoricalAwards=false
• 关键词: Vibrational; dynamics; glasses; large; molecules

David Leitner of the University of Nevada - Reno is supported by a grant from the Theoretical and Computational Chemistry program within the Division of Chemistry to carry out research on the vibrational dynamics of glasses and large molecules. The aim is to understand the influence of vibrational motions on thermal conduction and reaction kinetics. The work has two parts: the computation of thermal transport in amorphous SiO2 and amorphous ice; and an exploration of the influence of energy flow on the kinetics of conformational isomerization of small biomolecules. The project continues a line of research begun by the PI and supported by NSF through an ITR award and is having a broader impact on the fields of atmospheric chemistry and biophysics, in addition to increasing our understanding of fundmental physical chemistry.

内华达州-里诺大学的大卫莱特纳得到了化学系理论和计算化学项目的资助，进行玻璃和大分子振动动力学的研究。 目的是了解振动运动对热传导和反应动力学的影响。这项工作有两个部分：在无定形SiO2和无定形冰的热输运的计算;和探索的能量流的影响，构象异构化的小生物分子的动力学。该项目继续由PI开始并由NSF通过ITR奖支持的研究路线，并对大气化学和生物物理学领域产生更广泛的影响，此外还增加了我们对基础物理化学的理解。