CDS&E: Method Development for Coupled Charge and Thermal Transport in Molecular Simulations

圣母大学的J.Daniel Gezelter教授得到了化学系化学理论、模型和计算方法计划的支持，以开发新的方法来理解能量和物质如何在材料之间的界面上移动。目前的目标是模拟带电粒子(电子和离子)在气体-金属界面上的运动如何改变金属的物理和化学组成。这些接口具有重要的技术意义，因为它们用于每辆汽车中使用的铂基催化转化器。此外，新方法还可以用来研究金属纳米粒子(直径小于百万分之一英寸的金属球体)是如何传递热量的。这些粒子已被提议用于癌症的光热治疗，但确切地说，热如何通过包裹在粒子表面的分子尚不清楚。推动这一努力的是新的计算算法，用于研究耦合电荷和能量传输特性(例如热电特性和电子-声子效应)。新方法允许使用非平衡分子动力学在分子运动的计算机模型中模拟电流密度，以及以多个氧化态和波动的价密度为特征的金属的新势能函数，以及理解复杂流体中离子屏蔽的新方法。这一努力的一个组成部分(以及其更广泛影响的一部分)将是在允许的开源许可下向公众和其他研究人员发布所有算法和软件。Gezelter博士组织了开放科学项目，这是一个网站，突出并提供有用的科学工具和研究代码的例子，以及可供更广泛的受众(对科学有兴趣但不是专家)使用的工具。

Professor J. Daniel Gezelter of the University of Notre Dame is supported by as ward from the Chemical Theory, Models, and Computational Methods program in the Division of Chemistry to develop new ways of understanding how energy and matter move across the interfaces between materials. The immediate goal is to model how motion of charged particles (electrons and ions) at gas-metal interfaces can alter the physical and chemical makeup of the metal. These interfaces are of significant technological importance because of their use in platinum-based catalytic converters that are in every automobile. In addition, the new methods can be used to study how heat is transferred out of metallic nanoparticles (spheres of metal smaller than a millionth of an inch across). These particles have been proposed for use in photothermal therapies for cancer, but exactly how heat moves through the molecules that coat the surface of the particles is not yet understood.The engines driving this effort are new computational algorithms for investigating coupled charge and energy transport properties (e.g. thermoelectric properties and electron-phonon effects). The new methods allow simulating electrical current densities in computer models of molecular motion using non-equilibrium molecular dynamics, as well as novel potential energy functions for metals that feature multiple oxidation states and fluctuating valence densities, and new methods to understand ion screening in complex fluids. An integral part of this effort (and part of its broader impact) will be the release of all of the algorithms and software to the public and other researchers under a permissive open source license. Dr. Gezelter organizes the Open Science Project, a website which highlights and makes available examples of useful scientific tools and research codes as well as tools that can be used by a broader audience (scientifically-inclined but non-expert).