Partnership for Research and Education on Molecules at High Pressures

该奖项全部或部分由《2021年美国救援计划法案》（公法117-2）资助。南方大学（SU）是美国历史上最大的黑人学院和大学之一。苏大及其合作伙伴罗切斯特大学原子压力物质研究中心（CMAP）旨在建立高压分子研究与教育伙伴关系。本次PREP项目的研究合作计划为两个研究课题：课题1：光学非线性超硬CO2-V的高压物理性质与环境恢复；主题2:H2O/He/H2和氢化物的P-T相图探索。这一合作伙伴关系将使SU的教职员工，研究人员和学生能够访问CAMP最先进的研究设施，并为探索分子物理学的这些物理研究前沿做出贡献。该项目的框架还旨在扩大SU教师和研究人员在物理研究前沿的参与，增加未被充分代表的少数民族（URM）本科生和研究生的研究和教育参与，并增加攻读研究生课程的学生人数，从而增加未来URM科学家在科学，技术，工程和数学（STEM）劳动力。该项目的智力优势在于利用计算和模拟相结合的方法，包括第一性原理密度泛函数理论计算、元动力学和进化算法为基础的结构优化、从头算路径积分分子动力学模拟和机器学习物理性质预测，来指导选定系统的原位实验研究，以发现新的物理性质。该项目的教育目标是扩大少数民族学生参与物理学前沿研究的人数，并使少数民族本科生和研究生参与变革性研究。该项目的教育框架包括与CAMP教育和多样性计划合作，以促进扩大和招募代表性不足的少数民族和妇女。本项目的教育计划是在以下三个方面开展工作：1)开展学前拓展活动；2)增强本科生物理科研经验；3)扩大研究生科研训练。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。

This award is funded in whole or in part under the American Rescue Plan Act of 2021 (Public Law 117-2). Southern University (SU) is one of the largest historically black colleges and universities (HBCU) in the nation. SU and its collaborating partner, the University of Rochester (UR) Center for Matter at Atomic Pressures (CMAP), aim to establish the Partnership for Research and Education on Molecules at High Pressures. The research partnership plan of this PREP project is to work on two research topics: Topic 1: high pressure physical properties of optically nonlinear superhard CO2-V and ambient recovery; and Topic 2: the exploration of the P-T phase diagram of H2O/He/H2 and hydrides. The partnership will enable the faculty members, researchers, and students at SU to access the state-of-the-art research facilities at CAMP and contribute to the exploration of these physics research frontiers in molecular physics. The framework of the project is also to broaden the participation of faculty members and researchers at SU in physics research frontiers, to increase the research and education participation of underrepresented minority (URM) undergraduate and graduate students, and to increase the number of students pursuing graduate studies and thus future URM scientists in science, technology, engineering, and math (STEM) workforce in the country. The intellectual merit of this project is to utilize a combined computation and simulation approach, including first-principles density functional theory computations, metadynamics and evolutionary algorithm-based structure optimizations, ab initio path-integral molecular dynamics simulations, and machine learning physical property predictions, to guide in situ experimental studies of the selected systems for new physical properties discoveries. The educational goal of the project is to expand the pool of minority student participants in a physics research frontier and the infusion of minority undergraduate and graduate students in transformative research. The education framework of the project includes the collaboration with CAMP education and diversity plan to facilitate outreach and recruitment of under-represented minorities and women. The educational plan of this project is to work in the following three areas: 1) engage in precollege outreach activities; 2) enhance undergraduate student physics research experience; and 3) expand graduate student research training.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.