Research Experiences for Undergraduates in Computational Methods with Applications in Materials Science
MSU Affiliation
James Worth Bagley College of Engineering; Dave C. Swalm School of Chemical Engineering; Center for Computational Sciences
Major
Chemistry
Research Mentor
Neeraj Rai
Creation Date
7-27-2026
Abstract
The acid-catalyzed conversion of cyclohexanol to cyclohexene is a vital chemical process across the pharmaceutical, polymer, and petrochemical industries. Zeolites are porous catalysts known for their shape and size selectivity, which makes them especially useful for this reaction by preventing the formation of bulkier, undesirable side products. In this work, we computationally explore the reaction mechanism by which cyclohexanol dehydrates at Bronsted acid sites within the zeolite frameworks MFI and FAU. To overcome the high computational cost of Ab Initio Molecular Dynamics (AIMD) while capturing long-timescale dynamics, we trained a Machine Learning Interatomic Potential (MUP) using data sampled from short AIMD trajectories. This MLIP was subsequently used to simulate large-scale, reactive molecular dynamics. We validated the MLIP's accuracy against Density Functional Theory (DFT) benchmarks. Ultimately, deepening our understanding of this catalytic mechanism provides critical insights for the rational design of more efficient zeolites, while simultaneously demonstrating the capability of MLIPs to accurately model complex, reactive zeolite systems.
Presentation Date
Summer 7-30-2026
Keywords
catalysis, zeolites
Recommended Citation
Edwards, Esther; Lane, John Michael; Caldwell, James; and Rai, Neeraj, "Computational investigations in cyclohexanol conversion in zeolites" (2026). Research Experiences for Undergraduates in Computational Methods with Applications in Materials Science. 19.
https://scholarsjunction.msstate.edu/ccs-reu/19
