Research Work

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Hydrogen Storage

Boron nitride nanotubes (BNNTs) have huge potential for solid-state H₂ storage, but pristine BNNTs suffer from weak physisorption. We functionalized them with amine (-NH₂), amide (-CONH₂), imine (-CH=NH), and carboxyl (-COOH) groups, then built a complete multiscale pipeline:

DFT → Electronic structure, adsorption energies, bandgap engineering. DFT analysis reveals amine, amide, imine, and carboxyl functionalization tunes adsorption energies to 0.21-0.26 eV/H₂ (ideal DOE physisorption window) with controlled bandgap reduction

AIMD → Desorption dynamics validation, thermal stability. AIMD validation confirms desorption temperatures (336K for amine-BNNT) matching Van't Hoff predictions, proving thermodynamic reversibility

GCMC → GCMC simulations deliver 12.67 wt% at 77K/10bar, 5.6 wt% at 250K/100bar and 3.85% at 300K/100 bar — at realistic T-P conditions.

Key insights: Functional groups create polar adsorption sites that strengthen physisorption while maintaining reversibility—no H-H bond breaking. Framework quantitatively connects electronic structure → adsorption energetics → storage capacity, providing a template for hydrogen storage design. This study demonstrates how surface chemistry engineering of BNNTs enables practical, high-capacity hydrogen storage.

doi.org/10.1016/j.ijhydene.2026.154452

Lithium Recovery

https://doi.org/10.1021/acs.iecr.5c03979

HDESs, using DL-menthol and pyruvic acid, show promise for lithium recovery through liquid-liquid extraction. The study achieved up to 80% extraction efficiency at specific conditions. FTIR confirmed the formation of Li–pyruvate complexes, and DFT calculations, alongside MD simulations, supported the extraction mechanism. Increased HDES concentration improved lithium density but decreased Li+ mobility due to higher viscosity. Overall, HDESs are eco-friendly alternatives for efficient lithium extraction.

This work presents a comprehensive evaluation of lithium extraction from aqueous solutions using four ionic liquids through density functional theory calculations and molecular dynamics simulations. The study reveals that [N4444][EHPMEH] ionic liquid demonstrates superior performance with the strongest lithium binding energy of -186.82 kcal/mol after dispersion corrections. Molecular dynamics simulations show successful lithium migration from aqueous to organic phases, with density profiles confirming effective extraction mechanisms. The research provides atomistic insights into interfacial interactions and demonstrates that ionic liquids offer a promising green alternative for sustainable lithium recovery from spent batteries.

https://doi.org/10.1016/j.jil.2025.100177

Segregation behaviour in Bimetallic Nanoparticles

https://doi.org/10.1063/5.0190779

Perspective article in Journal of Chemical Physics provides insights on asphaltene aggregation inhibitors in bimetallic nanoparticles using atomistic simulations with nanoparticles, deep eutectic solvents, and ionic liquids.

Segregation behaviour in Bimetallic Nanoparticles

http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b08325

This paper explains about segregation behaviour in bimetallic nanoparticles using distribution coefficients. New thermodynamic model has been developed to understand species distribution between the regions in bimetallic nanoparticle.

Improved prediction of heat of mixing in metallic alloys

Capturing segregation behavior in metal alloy nanoparticles accurately using computer simulations is contingent upon the availability of high-fidelity interatomic potentials. The embedded atom method (EAM) potential is a widely trusted interatomic potential form used with pure metals and their alloys. When limited experimental data is available, the A-B EAM cross-interaction potential for metal alloys AxB1−x are often constructed from pure metal A and B potentials by employing a pre-defined 'mixing rule' without any adjustable parameters. While this approach is convenient, we show that for AuPt, NiPt, AgAu, AgPd, AuNi, NiPd, PtPd and AuPd such mixing rules may not even yield the correct alloy properties, e.g., heats of mixing, that are closely related to the segregation behavior.

Comparison of ternary metal alloys heats of mixing

Accessing Rare Events with Temperature Programmed Molecular Dynamics

https://doi.org/10.1063/1.4875476

Temperature programmed molecular dynamics method is implemented to access rare events that occur at longer timescales while overcoming the low barriers which hinder the process of determining rare events. TPMD method would provides access to superbasin to superbasin events. This is a well established approach and is widely used for variety of applications.

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