Quantum Dynamics and Spectroscopy of Reactive Species in Heterogeneous Environments

异质环境中反应物质的量子动力学和光谱学

基本信息

批准号：
2154291
负责人：
Thomas Markland
金额：
$ 51万
依托单位：
Stanford University
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2022
资助国家：
美国
起止时间：
2022-05-01 至 2025-04-30
项目状态：
未结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=2154291&HistoricalAwards=false
关键词：
Quantum Dynamics Spectroscopy Reactive Species

项目摘要

Professor Thomas Markland of Stanford University is supported by an award from the Chemical Theory, Models and Computational Methods (CTMC) program in the Division of Chemistry to develop theoretical and computational methods to treat reactive chemical processes that occur in disordered materials such as those found at electrochemical interfaces, in nanojunctions, and biological proton channels. Describing these processes requires the ability to accurately capture the quantum mechanics of both the electrons and nuclei in these disordered systems and to connect them to experimental approaches, such as ultrafast spectroscopies, that are now providing new hints into the mechanisms underlying these processes. Markland’s research will provide new theoretical methods and algorithms that can be used by the chemistry, biochemistry, and materials science communities and will be implemented in widely used software packages.Professor Thomas Markland and his research team are developing methods to accurately simulate and elucidate the quantum mechanics of both the electrons and nuclei in disordered molecular systems and link them to experimental approaches, such as ultrafast spectroscopies. They are achieving this by: (i.) introducing approaches to accurately obtain diabatic electronic surfaces and electronic couplings for electron transfer processes between molecules in solution and solid (metal or semiconductor) interfaces, (ii.) developing quantum dynamics approaches to treat systems coupled to molecular environments such as electrode surfaces, (iii.) devising schemes to improve the accuracy of machine-learned potential energy surfaces trained to model reactive defects, and (iv.) providing the theory to efficiently construct the signals obtained from multidimensional spectroscopies. Together these advances will improve our ability to capture the quantum dynamics and electronic structure of processes involving proton defect and electron transport that are essential to elucidate cutting edge experiments and design more efficient materials for interfacial catalysis and mesoscopic transport.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

斯坦福大学的托马斯·马尔克兰（Thomas Markland）教授得到了化学理论，模型和计算方法（CTMC）的奖项，以开发理论和计算方法，以开发理论和计算方法，以治疗无效材料中发生的反应性化学过程，例如在电化学界面中发现的，纳米夹水和生物学蛋白质通道。描述这些过程需要能够准确捕获这些无序系统中电子和核的量子力学，并将它们连接到实验方法，例如超快光谱镜，这些方法现在为这些过程提供了新的暗示。 Markland的研究将提供新的理论方法和算法，这些方法和算法可以被化学，生物化学和材料科学界使用，并将在广泛使用的软件包中实施。专家托马斯·马克兰（Thomas Markland）和他的研究团队正在开发方法，以准确地模拟和阐明这些方法，并阐明这些方法和量子的量子机制，以使其在无序的系统中，以使无序的生物机制，以使无效的粒子机械师的机械师链接到无序的机械师机制中，光谱学。他们通过以下方式实现这一目标：（i。）引入方法，以准确获取糖化电子表面和电子传递过程，以在溶液和固体和固体（金属或半导体）界面中的分子之间进行电子传输过程，（ii。）开发界面，（II。半导体）接口，（ii。）开发界面，（ii。）开发量子动态方法，以处理与分子环境（例如电极表面）相结合的系统，（iii。）设计方案，设计方案以提高机器学习的势能表面的准确性，从而培训了训练的电势表面，从而从构建了反应性缺陷和（IV。这些进步将共同提高我们捕获涉及质子缺陷和电子传输的量子动态和电子结构的能力，这对于阐明尖端实验和设计更有效的种族催化和介质传输的材料至关重要。这项奖项反映了NSF的法定任务，并通过使用基金会的Merit和BroadIt和Broadia和Broadia和Broadia和Broadia and Imparia和Broadia and Inductia cromit和Broadia cromit和宽广的支持。