RUI: Innovative Simulations to Study Pressure Effects on Fundamental Gas-Phase Chemical Processes

RUI：创新模拟研究压力对基本气相化学过程的影响

• 批准号: 2247669
• 负责人: Luis Rivera Rivera
• 金额: $ 20万
• 依托单位: Ferris State University (Inc.)
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-05-15 至 2026-04-30
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2247669&HistoricalAwards=false
• 关键词: RUI; Innovative; Simulations; Study; Pressure

With support from the Chemical Structure, Dynamics, and Mechanisms-A (CSDM-A) program in the Division of Chemistry, Professor Luis Rivera of Ferris State University is developing computational approaches to study pressure effects on gas-phase fundamental chemical dynamics processes. Competing chemical dynamics processes such as energy transfer, isomerization, and dissociation are not well understood in the high-pressure collisional regime. Current computational methods have limitations in terms of accuracy and computational cost for studying vibrational energy relaxation and reaction dynamics in the high-pressure collisional regime. Professor Rivera and his students will apply canonical approaches to develop molecular dynamics simulations that are highly accurate, computationally inexpensive, and, more importantly, with broader applicability to condensed phase dynamics. Their studies could lead to a better understanding of fundamental chemical dynamics processes under extreme conditions of high pressure and temperature, which is otherwise a challenge to achieve by current theoretical and experimental methods. The intended outreach activities with middle school students will prepare and inspire the next generation of young scholars and scientists.Understanding the mechanisms of vibrational energy transfer within and among molecules is fundamental to understanding many physical and chemical processes. The goal of this RUI project is to understand gas-phase fundamental chemical dynamics processes, such as energy transfer, isomerization, and dissociation in the high-pressure collisional regime. This project will also address the need for efficient approaches for generating accurate potential energy surfaces (PESs) by application of canonical approaches. Canonical approaches demonstrate that for a class of molecules, their PESs have the same shape. What appears to be different shapes on the PESs is a matter of scaling. Canonical approaches will allow for computationally inexpensive and highly accurate molecular dynamics simulations, which are essential to study fundamental chemical dynamics processes. The insights gained from this project will take us a step closer to unifying models for gas and condensed-phase chemical processes. The outcomes of this work will give a fundamental understanding of the collisional energy transfer and chemical reactions where the isolated binary collision approximation breaks down. This project is a unique research opportunity for undergraduate students at Ferris State University. Research is an essential part of undergraduate education that provides growth, development, and 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.

在化学系化学结构、动力学和机理-A (CSDM-A) 项目的支持下，费里斯州立大学的 Luis Rivera 教授正在开发计算方法来研究压力对气相基本化学动力学过程的影响。在高压碰撞状态下，能量转移、异构化和解离等竞争性化学动力学过程尚未得到很好的理解。目前的计算方法在研究高压碰撞状态下的振动能量弛豫和反应动力学方面在准确性​​和计算成本方面存在局限性。 Rivera 教授和他的学生将应用规范方法来开发高度准确、计算成本低廉的分子动力学模拟，更重要的是，对凝聚相动力学具有更广泛的适用性。他们的研究可以帮助人们更好地理解高压和高温极端条件下的基本化学动力学过程，而这对于当前的理论和实验方法来说是一个挑战。计划针对中学生的推广活动将为下一代年轻学者和科学家做好准备并激励他们。了解分子内部和分子之间振动能量转移的机制是理解许多物理和化学过程的基础。该 RUI 项目的目标是了解气相基本化学动力学过程，例如高压碰撞状态下的能量转移、异构化和解离。该项目还将解决通过应用规范方法生成精确势能表面（PES）的有效方法的需求。规范方法表明，对于一类分子，它们的 PES 具有相同的形状。 PES 上看似不同的形状是缩放问题。规范方法将允许计算成本低廉且高度准确的分子动力学模拟，这对于研究基本化学动力学过程至关重要。从这个项目中获得的见解将使我们更接近统一气体和凝聚相化学过程的模型。这项工作的成果将使人们对碰撞能量转移和化学反应有一个基本的了解，其中孤立的二元碰撞近似失效。该项目对于费里斯州立大学的本科生来说是一个独特的研究机会。研究是提供成长、发展和培训的本科教育的重要组成部分。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。