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

在化学系化学结构、动力学和机理-A（CSDM-A）项目的支持下，费里斯州立大学的路易斯里维拉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。竞争的化学动力学过程，如能量转移，异构化和离解没有很好地理解在高压碰撞制度。目前的计算方法在研究高压碰撞区的振动能弛豫和反应动力学方面存在精度和计算成本的局限性。教授里维拉和他的学生将应用规范的方法来开发分子动力学模拟是高度准确的，计算成本低，更重要的是，具有更广泛的适用性凝聚相动力学。他们的研究可以更好地了解高压和高温极端条件下的基本化学动力学过程，这是目前理论和实验方法难以实现的挑战。与中学生的预期外联活动将培养和激励下一代的年轻学者和科学家。了解分子内和分子间的振动能量转移机制是了解许多物理和化学过程的基础。这个RUI项目的目标是了解气相基本化学动力学过程，如能量转移，异构化和高压碰撞机制中的解离。该项目还将解决通过应用规范方法生成精确势能面（PES）的有效方法的需求。正则方法表明，对于一类分子，它们的PES具有相同的形状。PES上出现的不同形状是缩放问题。规范的方法将允许计算成本低，高精度的分子动力学模拟，这是必不可少的研究基础化学动力学过程。从该项目中获得的见解将使我们更接近于统一气体和凝相化学过程的模型。这项工作的结果将给出一个基本的理解碰撞能量转移和化学反应的孤立的二元碰撞近似打破。这个项目是一个独特的研究机会，本科生在费里斯州立大学。研究是本科教育的重要组成部分，提供成长，发展和培训。该奖项反映了NSF的法定使命，并被认为是值得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的支持。

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.