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

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.