CAREER: Methods for Calculating Molecular Dynamics over Long Time Scales

德克萨斯大学奥斯汀分校的格雷姆·亨克尔曼 (Graeme Henkelman) 获得了理论和计算化学项目的奖项，以表彰其研究开发长期尺度分子动力学模拟方法的研究。 这项工作通过利用密度泛函理论中的力和能量实施 AKMC，扩展了当前能够模拟的系统范围。正在研究的应用包括负载纳米颗粒的形成和烧结动力学及其对燃料电池反应的催化特性。正在开发基于寻找自由能过渡态的新方法，以将加速动力学从材料科学引入生物科学。 这项工作还包括教育部分，涉及将 Mathematica 和 Matlab 模块纳入物理科学课程。 通过开发具有广泛适用性的新计算方法以及通过研究和教育的整合，这项工作正在产生更广泛的影响。

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.