Current position

Staff Scientist, Quantum Simulations Group - Materials Science Division

Research Interests

His research focuses on applying a multifaceted set of advanced classical molecular dynamics simulation techniques, rare event simulation methods, and machine learning approaches to understand equilibrium and dynamic properties in aqueous and interfacial systems. The overarching goal is to enable a predictive understanding of reactive processes for energy conversion and storage applications, materials engineering at extreme conditions, and geochemically relevant systems.

Subject Matter Expertise

Energy Storage, Machine Learning, Enhanced sampling and rare event theories, Large Scale MD, Nucleation, Thermodynamics and Kinetics in aqueous solutions and at interfaces, Force field/Machine learning interatomic potential development.

News highlights

• https://www.llnl.gov/article/54676/machine-learning-llnl-researchers-embrace-atomic-scale-complexity-batteries

Ph.D. in Chemical Engineering, Columbia University, New York, NY, 2022

M.S in Chemical Engineering, Columbia University, New York, NY, 2017

Selected publications

For a full list, see: Google Scholar | ORCID

Yuan, S., Rampal, N., Adelstein, N. and Wan, L.F., 2026. Elucidating Lithium Transport Mechanisms in Disordered LiF from Machine-Learning Molecular Dynamics Simulations. ACS Materials Letters, 8(7), pp.1833-1838.

Bunting, R.J., Paul, R., Rampal, N., Wood, B.C., Ogitsu, T., Varley, J.B. and Pham, T.A., 2026. Direct Ab Initio Simulation of the Synthesis of BaZrO3 and the Microstructure Impacts on Proton Transport. ACS nano, 20(21), p.15181.

Singh, S., Paul, R., Rampal, N., Bunting, R.J., Hamel, S., Pulver, N., McGuire, C.P., Clarke, S.M., Coleman, A.L., Vennari, C. and Hutchinson, T.M., 2026. High-pressure melt dynamics in shock-compressed titanium. Physical Review B, 113(17), p.174111.

Sagireddy, S.*, Rampal, N.*, Weitzner, S.E. and Wan, L.F., 2026. Integrated machine learning-molecular dynamics framework for electrolyte property prediction. EES Batteries, 2(3), pp.934-946.

Rampal, N.*, Weitzner, S.E., Omenya, F., Wood, M., Reed, D.M., Li, X., Lee, J.R. and Wan, L.F., 2026. Physics-informed machine learning exploration of Na storage mechanisms in disordered carbon. Energy Storage Materials, p.104967.

Yuan, K., Weber, J., Rampal, N., Fang, Z., You, J., Boebinger, M.G., Zhang, R., Cha, W., Anovitz, L.M., Lee, S.S. and Suzana, A., 2026. Mechanistic Insights into Defect-Mediated Crystallization Revealed by Lattice Strain Evolution. Journal of the American Chemical Society.

Bunting, R.J., Shepherd, S., Rampal, N., Akhade, S., Wilkins, D.M. and Pham, T.A., 2025. Nuclear quantum effects of metal surface-mediated C–H activation. Physical Chemistry Chemical Physics, 27(30), pp.16051-16056.

Weitzner, S.E., Wang, B., Rampal, N., Jeong, W., Yuan, S., Zhang, S., Bucci, G., Adelstein, N., Yan, S., Marschilok, A.C. and Wan, L.F., 2025. Cross-Scale Modeling and Experimental Integration for Advancing Cathode Electrolyte Interphase Studies in High Energy Density Lithium-Ion Batteries. Energy Storage Materials, p.104368.

Kitsu Iglesias, L., Marks, S.D., Rampal, N., Antonio, E.N., de Ferreira de Menezes, R., Zhang, L., Olds, D., Weitzner, S.E., Sprenger, K.G., Wan, L.F. and Toney, M.F., 2025. Microstructure‐Dependent Sodium Storage Mechanisms in Hard Carbon Anodes. Small, p.2505561.

Yuan, K., Rampal, N., Adapa, S., Evans, B.R., Bracco, J.N., Boebinger, M.G., Stack, A.G. and Weber, J., 2024. Iron Impurity Impairs the CO2 Capture Performance of MgO: Insights from Microscopy and Machine Learning Molecular Dynamics. ACS Applied Materials & Interfaces, 16(46), pp.64233-64243.

Rampal, N.*, Weitzner, S.E., Cho, S., Orme, C.A., Worsley, M.A. and Wan, L.F., 2024. Structural and transport properties of battery electrolytes at sub-zero temperatures. Energy & Environmental Science, 17(20), pp.7691-7698.

Butreddy, P.*, Heo, J.*, Rampal, N.*, Liu, T., Liu, L., Smith, W., Zhang, X., Prange, M.P., Legg, B.A., Schenter, G.K. and De Yoreo, J.J., 2024. Ion Correlations Decrease Particle Aggregation Rate by Increasing Hydration Forces at Interfaces. ACS nano, 18(38), pp.26047-26055.

Yang, P.*, Rampal, N., Weber, J., Bracco, J.N., Fenter, P., Stack, A.G. and Lee, S.S., 2022. Synergistic Enhancement of Lead and Selenate Uptake at the Barite (001)–Water Interface. Environmental Science & Technology, 56(23), pp.16801-16810.

Yuan, K., Rampal, N., Irle, S., Criscenti, L.J., Lee, S.S., Adapa, S. and Stack, A.G., 2024. Variations in proton transfer pathways and energetics on pristine and defect-rich quartz surfaces in water: Insights into the bimodal acidities of quartz. Journal of Colloid and Interface Science, 666, pp.232-243.

Liu, T., Rampal, N., Nakouzi, E., Legg, B.A., Chun, J., Liu, L., Schenter, G.K., De Yoreo, J.J., Anovitz, L.M. and Stack, A.G., 2024. Molecular Mechanisms of Sorbed Ion Effects during Boehmite Particle Aggregation. Langmuir, 40(17), pp.8791-8805.

Rampal, N., Wang, H.W., Brady, A.B., Borreguero, J.M., Biriukov, D., Mamontov, E. and Stack, A.G., 2024. Testing the hypothesis that solvent exchange limits the rates of calcite growth and dissolution. RSC advances, 14(22), pp.15743-15754.

• Director's Institutional Award, Science and Technology - Excellence in Publication, 2025
• Physical Life Sciences FY25 Directorate Award for Outstanding Postdoctoral Fellow