CAREER: Methods for Calculating Molecular Dynamics over Long Time Scales

职业：长时间尺度内分子动力学的计算方法

• 批准号: 0645497
• 负责人: Graeme Henkelman
• 金额: $ 55.5万
• 依托单位: University of Texas at Austin
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-03-01 至 2013-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0645497&HistoricalAwards=false
• 关键词: CAREER; Methods; Calculating; Molecular; Dynamics

Graeme Henkelman of the University of Texas at Austin is supported by an award from the Theoretical and Computational Chemistry program for research to develop methods for simulation of molecular dynamics over long time scales. The range of systems which are currently capable of simulation is extended by this work through the implemention of AKMC with forces and energies from density functional theory. Applications being studied include the the formation and sintering dynamics of supported nanoparticles and their catalytic properties for fuel cell reactions. New methods, based upon finding free energy transition states, are being developed to bring accelerated dynamics from materials science to the biological sciences. The work also includes an educational component which involves the incorporation of Mathematica and Matlab modules in the physical science curriculum. The work is having a broader impact through the development of new computaional methods which will have wide applicability as well as through the integration of research and education.

德克萨斯大学奥斯汀分校的Graeme Henkelman获得了理论与计算化学项目的一项奖项，该奖项旨在研究开发长时间尺度上分子动力学模拟的方法。 目前能够模拟的系统的范围扩展这项工作通过实施AKMC与力和能量从密度泛函理论。正在研究的应用包括支撑纳米颗粒的形成和烧结动力学及其在燃料电池反应中的催化性能。基于寻找自由能过渡态的新方法正在开发中，以将材料科学的加速动力学引入生物科学。 这项工作还包括一个教育组成部分，涉及到在物理科学课程中纳入Mathematica和Matlab模块。 这项工作正在通过开发新的计算方法产生更广泛的影响，这些方法将具有广泛的适用性，以及通过研究和教育的整合。