Neeraj Rai

Assistant Professor
Office: Swalm 348
Phone: 662-325-0790

Ph.D., University of Minnesota, 2009
B.E., Mangalore University, 2000

Professional Memberships:

American Institute of Chemical Engineers

American Chemical Society

Research Group Website


Rai is involved in developing advanced computational tools to understand chemical and physical processes at molecular level and design novel materials  for meeting our future energy needs in a sustainable manner. To this end, his research efforts are targeted at nuclear energy (non-CO2 emitting source) and biomass derived fuels (carbon neutral).

Advanced Nuclear Fuel Cycle

Developing cost effective separation processes and designing suitable waste forms for long term storage are key to the successful deployment of nuclear energy. We are developing computational tools to gain molecular level insight in separation processes and thermodynamics of radionuclide incorporation in crystalline matrices.

Biomass Transformation

The large availability of biomass in the world presents an opportunity to move away from the fossil fuel based economy. However, much of the current chemical processes and catalysts were designed for hydrocarbon based process streams. The processing of lignocellulosic biomass requires new processing strategies and catalysts that can effectively transform the biomass to desirable chemicals. We are working on designing such catalysts using electronic structure calculations to meet this challenge.

Algorithm and Force Field Development

Despite the recent advances in the computational hardware, algorithmic improvements are necessary to access large spatial and temporal scales. Furthermore, the accuracy of structural and thermodynamic data obtained via molecular simulations depends on the ability of the force field to mimic the true interaction potential of the system. Our group is actively engaged in both algorithm and force field development.


Selected Publications

Rai N, Tiwari SP, Maginn EJ. Force field development for actinyl ions via quantum mechanical calculations: An approach to account for many body solvation effects J. Phys. Chem. B, DOI: 10.1021/jp3028275

Rai N, Maginn EJ. Critical behaviour and vapour-liquid coexistence of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ionic liquids via Monte Carlo simulations Faraday Discuss. 154, 53-69 (2012)

Rai N, Maginn EJ. Vapor–liquid coexistence and critical behavior of ionic liquids via molecular simulations J. Phys. Chem. Lett. 2, 1439-1443 (2011)

Rai N, Siepmann JI. Transferable potentials for phase equilibria. 9. Explicit hydrogen description of benzene and five-membered and six-membered heterocyclic aromatic compounds J. Phys. Chem. B 111, 10790-10799 (2007)

Rai N, Siepmann JI, Schultz, NE, Ross RB. Pressure dependence of the Hildebrand solubility parameter and the internal pressure:  Monte Carlo simulations for external pressures up to 300 MPa J. Phys. Chem. B 111, 15634-15641 (2007)

Rai N, Bhatt D, Siepmann JI, Fried LE. Monte Carlo simulations of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB): Pressure and temperature effects for the solid phase and vapor-liquid phase equilibria J. Chem. Phys. 129, 194510 (2008)