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.

在化学结构，动力学和机制-A（CSDM-A）计划中的支持下，摩天利大学的Luis Rivera教授正在开发计算方法，以研究对气相基本化学动力学过程的压力影响。在高压碰撞状态中，竞争化学动力学过程（例如能量转移，异构化和解离）尚未得到很好的了解。当前的计算方法在研究高压碰撞状态中的振动能量松弛和反应动态方面具有局限性。里维拉教授和他的学生将采用规范方法来开发高度准确，计算便宜的分子动力学模拟，更重要的是，更广泛地适用于凝结相动态。他们的研究可能会导致对高压和温度极端条件下的基本化学动力学过程有更好的了解，这是通过当前的理论和实验方法实现的挑战。与中学生的预期外展活动将准备并激发下一代年轻的学者和科学家。理解分子内部和分子之间的振动能量转移机制对于理解许多物理和化学过程至关重要。这个RUI项目的目的是了解高压碰撞制度中的气相基本化学动力学过程，例如能量转移，异构化和解离。该项目还将解决通过应用规范方法生成准确的势能表面（PESS）的有效方法的需求。规范方法表明，对于一类分子，它们的佩斯具有相同的形状。佩斯上似乎不同的形状是缩放的问题。规范方法将允许计算便宜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。从该项目中获得的见解将使我们更近一步，统一气体和凝聚相化学过程的模型。这项工作的结果将使对孤立的二元碰撞近似分解的碰撞能量转移和化学反应有基本的了解。该项目是弗里斯州立大学本科生的独特研究机会。研究是提供增长，发展和培训的本科教育的重要组成部分。该奖项反映了NSF的法定任务，并被认为是值得通过基金会的知识分子优点和更广泛影响的审查标准来评估值得支持的。