CAREER: Statistical Theory of Energy Flow and Chemical Reactivity in Polaritonic Materials

在化学系化学理论、模型和计算方法项目的支持下，埃默里大学的 Raphael Florentino Ribeiro 博士正在开发新的理论方法和计算方法，用于研究限制光并与物质强烈相互作用的微环境中的化学现象。里贝罗博士和他的团队将通过计算研究光限制装置在严重无序环境中引导能量传输和化学反应的能力。他们的目标是确定合适的条件和策略，以实现微米和纳米级器件中能量转移、化学反应速率和选择性的最大控制。里贝罗博士的研究将与本科生和研究生的指导以及高中生和本科生教程的开发相结合，涵盖编程、经典和量子动力学以及光与物质相互作用的基础知识。 这种跨学科的教学材料旨在减少启动计算物理科学研究的概念和实践障碍。Raphael Florentino Ribeiro 将引入新的模型和计算方法来研究具有强红外吸收体的微腔中的能量传输、化学反应和热力学。里贝罗小组将利用新的理论模型、分析理论和大规模计算模拟来研究强光与物质相互作用的各个方面及其对分子特性和转化的影响。他们将采用随机计算方法、介观局域理论、量子混沌技术和准经典动力学来确定控制能量流、化学平衡和微腔中强光与物质相互作用的反应的机制和最佳条件。这些模型和计算模型对于支持和指导量子信息科学的实验研究有着很高的需求，这些实验研究的重点是研究和优化微腔环境中的反应性。该奖项反映了 NSF 的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。

With support from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry, Dr. Raphael Florentino Ribeiro of Emory University is developing new theoretical approaches and computational methods for investigating chemical phenomena in microenvironments that confine light and interact strongly with matter. Dr. Ribeiro and his group will computationally investigate the ability of light-confining devices to direct energy transport and chemical reactions in strongly disordered environments. They aim to identify suitable conditions and strategies to achieve maximal control of energy transfer and chemical reaction rate and selectivity in micro- and nanoscale devices. Dr. Ribeiro’s research will be integrated with undergraduate and graduate student mentoring and the development of tutorials for high-school and undergraduate students covering the basics of programming, classical and quantum dynamics, and light-matter interactions. Such interdisciplinary pedagogical materials are designed to reduce the conceptual and practical barrier for initiation of research in computational physical sciences.Raphael Florentino Ribeiro will introduce new models and computational methodologies to investigate energy transport, chemical reactions, and thermodynamics in microcavities hosting strong infrared absorbers. The Ribeiro group will examine various facets of strong light-matter interactions and their impact on molecular properties and transformations with new theoretical models, analytical theory, and large-scale computational simulation. They will deploy stochastic computational methods, mesoscopic localization theory, quantum chaos techniques, and quasi-classical dynamics to identify mechanisms and optimal conditions for controlling energy flow, chemical equilibria, and reactivity with strong light-matter interactions in microcavities. Such models and computational models are in high demand to support and guide experimental studies in quantum information science focused on studying and optimizing reactivity in microcavity environments.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.