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，用于研究限制光和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限制光的装置在强无序环境中直接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，以最大限度地控制微纳米级器件的能量传递、化学反应速率和选择性。Ribeiro博士的研究将与本科生和研究生的指导相结合，并为高中和本科生编写教程，涵盖编程、经典和量子动力学以及光-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在计算物理科学研究中开始的概念和实践障碍。Raphael Florentino Ribeiro将介绍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。Ribeiro小组将通过新的理论模型、分析理论和大规模计算模拟来研究强光-物质相互作用的各个方面及其对分子特性和转化的影响。他们将运用随机计算方法、介观局域理论、量子混沌技术和准经典动力学来确定控制微腔中能量流、化学平衡和强光-物质相互作用反应性的机制和最佳条件。这些模型和计算模型对于支持和指导量子信息科学中以研究和优化微腔环境中的反应性为重点的实验研究具有很高的需求。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识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.