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

CDS

基本信息

批准号：
1663773
负责人：
J. Daniel Gezelter
金额：
$ 45万
依托单位：
University of Notre Dame
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2017
资助国家：
美国
起止时间：
2017-08-01 至 2021-07-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1663773&HistoricalAwards=false
关键词：
CDS&E Method Development Coupled Charge

项目摘要

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).

圣母大学的J.丹尼尔格泽尔特教授得到了来自化学理论，模型和计算方法计划在化学部开发理解能量和物质如何在材料之间的界面移动的新方法。当前的目标是模拟带电粒子（电子和离子）在气体-金属界面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的铂基催化转化器。此外，新方法还可用于研究热量如何从金属纳米颗粒（直径小于百万分之一英寸的金属球）中转移出来。这些粒子已被提议用于癌症的光热疗法，但热量如何通过覆盖在粒子表面的分子移动还不清楚。推动这一努力的引擎是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）的新计算算法。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，以及具有多个氧化态和波动价密度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。这项工作的一个组成部分（以及其更广泛影响的一部分）将是在一个宽松的开源许可证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，该网站突出并提供有用的科学工具和研究代码以及可供更广泛受众（科学倾向但非专家）使用的工具的示例。