Neeraj Rai
Mississippi State University, MS·Engineering
Turning plant material, or biomass, into fuels and useful chemicals depends on catalysts, materials that speed up reactions. Zeolites are crystal-like catalysts with pores less than 2 nanometers wide.
- Fields
Engineering
Chemistry
Materials Science
- Topics
zeolites
heterogeneous catalysis
biomass conversion
- Grants
- 2 known grants, through Jul 2028
What they work on
- Develop machine-learned interatomic potentials, models that predict forces between atoms, using the multi-atomic cluster expansion framework trained on first-principles molecular dynamics trajectories of zeolite systems.
- Determine how pore size and confinement shape diffusion, reaction kinetics and local solvation by simulating zeolite topologies with systematically increasing pore diameters.
- Model carbon-oxygen, carbon-carbon and carbon-hydrogen bond activation, including dehydration and isomerization of monosaccharides (simple sugars), to identify what governs selectivity in liquid-phase catalysis.
- Establish an Institute for Computational Molecular Science Education with summer and winter schools, web-based modules and course materials covering electronic structure, sampling algorithms and machine learning.
More about the research
Inside those pores molecules are crowded and surrounded by liquid solvent, and both factors change how they move and react. Such conditions are hard to simulate with quantum mechanics, which is accurate but slow. The work builds faster computer models of these reactions and also trains students in advanced molecular simulation.
Why it matters
Better understanding of zeolite catalysts could make it more practical to convert plant biomass into fuels and platform chemicals as alternatives to petroleum. Fast, accurate machine-learned models may help chemical engineers predict how pore size and solvent control catalyst selectivity. The education institute aims to prepare more students and early-career researchers to use molecular simulation tools.
Known grants
From NIH and NSF research grants. Labs often have other funding we can't see.
Effect of Molecular Confinement and Solvation on Diffusion and Reaction Kinetics in Zeolite Nanopores
NSF · Aug 2025 – Jul 2028
Collaborative Research: CyberTraining: Implementation: Medium: Establishing Sustainable Ecosystem for Computational Molecular Science Training and Education
NSF · Oct 2021 – Sep 2027
Closest labs
Michael Shirts
University of Colorado Boulder, CO·Chemistry
Build systematically improvable force fields with the Open Force Field Initiative, optimized and validated against new thermophysical data, with statistical tests of when added complexity improves accuracy.
Michele Sarazen
Princeton University, NJ·Engineering·Early-career
Make hierarchical bifunctional zeolites, which combine tiny and larger pores with metal and acid sites, and test how their pore structure and connectivity change rates of polyolefin hydrocracking and catalyst deactivation.
Mogus Mochena
Florida Agricultural and Mechanical University, FL·Chemistry
Predict the stability and electronic structure of platinum, palladium, rhodium and nickel single atoms on transition metal carbides and nitrides using density functional theory and machine learning, verified by scanning tunneling microscopy and spectroscopy in ultrahigh vacuum.
The school
Mississippi State University: 9 labs on PI Pages, $342M a year on research, 168 research doctorates a year.
Reach out
A start for your email. Fill in the brackets.