CAREER: Computational design of nanophotonic reagents

威廉帕特森大学的Jonathan Foley博士获得了化学系化学理论、模型和计算方法项目的奖励，他开发了理论和计算方法来模拟和设计能够利用太阳能和低强度光来驱动化学反应的纳米级分子混合材料。纳米级材料可以同时捕获光和分子，从而显著增强它们之间的相互作用，允许单光子以高效率启动高能量要求的化学反应，这是一个新兴领域——极化化学的领域。Foley和他的研究小组开发了多尺度理论和计算方法，以阐明光、纳米尺度材料和分子之间复杂相互作用的关键机制特征，并使材料的能量转换和存储应用的计算设计成为可能。该研究项目与一个名为“未来先锋项目”的教育项目相结合，该项目在福利博士所在机构的本科生和研究生群体中培养了一个多元化和协作创新的生态系统。Foley博士正在开发一种方法来促进纳米光子试剂的计算设计——纳米材料可以调整光和分子之间的相互作用，以理想的方式影响化学反应。这些理论和计算方法将从头计算量子化学与非厄米空腔量子电动力学公式相结合，并与高效的经典电动力学求解器和计算优化方法相结合，以促进极化化学光学纳米材料的设计。开源软件产品为纳米级分子系统的综合模拟和优化提供了独特的能力。福利的教育目标是培养一年级STEM学生在整个教育过程中进行有意义的学术参与的能力，并在福利博士的机构内建立一个多元化和协作的创新生态系统。为此，正在开发一门名为“创新1000”的研究研讨会课程，并向一年级本科生提供该课程。此外，正在启动一项名为“未来先锋节”的年度活动，以促进未来科学家、艺术家、教育工作者、企业家、创造者和传播者之间的交流。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。

Dr. Jonathan Foley of William Paterson University is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry to develop theoretical and computational methods to simulate and design hybrid nanoscale-molecular materials capable of harnessing solar energy and low-intensity light to drive chemical reactions. Nanoscale materials can simultaneously ensnare light and molecules to dramatically enhance their interactions, allowing single photons to kick-off energetically demanding chemical reactions with high efficiency, which is the province of an emerging field called polaritonic chemistry. Foley and his research group develop multi-scale theoretical and computational methods to elucidate key mechanistic features of the complex interplay between light, nanoscale materials, and molecules, and that enable the computational design of materials for energy conversion and storage applications. This program of research is integrated with an educational program --The Future Pioneer Project--that is fostering a diverse and collaborative innovation ecosystem within the undergraduate and graduate student population at Dr. Foley’s institution. Dr. Foley is developing methods to facilitate the computational design of nanophotonic reagents – nanomaterials that can tailor the interaction between light and molecules to affect chemical reactivity in desired ways. These theoretical and computational methods marry ab initio quantum chemistry with a non-Hermitian formulation of cavity quantum electrodynamics and are coupled to efficient classical electrodynamics solvers and computational optimization methods to facilitate the design of optical nanomaterials for polaritonic chemistry. Open-source software products providing unique capabilities for the integrated simulation and optimization of nanoscale-molecular systems are being produced. Foley is pursuing educational objectives to build capacities in 1st-year STEM students for meaningful scholarly engagement throughout their education, and to foster a diverse and collaborative innovation ecosystem within Dr. Foley’s institution. To this end, a research seminar course, INNOVATION 1000, is being developed and delivered to first-year undergraduate students, and an annual event called "The Future Pioneer Fest" is being launched to facilitate exchanges between future scientists, artists, educators, entrepreneurs, creators, and communicators.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.