Publications

Peer Reviewed Papers

Functionalization of Boron Nitride Nanotubes for Hydrogen Storage Applications: A Multiscale Simulations Study

UE Oluwaiye, AK Vatti, S Acharya, M Madakyaru, S Divi, International Journal of Hydrogen Energy 225, 154452, 2026

Extraction of Lithium from an Aqueous Solution Using a Hydrophobic Deep Eutectic Solvent: A Combined Experimental and Classical Molecular Dynamics Study

SY Udaykumar, J Carpenter, S Divi, NK Das, SB K, AK Vatti, T Banerjee, Industrial & Engineering Chemistry Research 65 (1), 799-808, 2025

Encapsulation of curcumin in groundnut oil-in-water (O/W) nanoemulsions: Experimental analysis and molecular dynamics simulations

GN Mathias, KVK Goud, S Divi, AK Vatti, J Carpenter, S Manickam, Ultrasonics Sonochemistry, 107686, 5, 2025

Lithium extraction using ionic liquids: Insights from quantum chemical and molecular dynamics simulations

YU Shamanth, PJ Boruah, AK Vatti, S Divi, T Banerjee, Journal of Ionic Liquids, 100177, 2025

Modelling of Prednisolone Drug Encapsulation in Poly Lactic-co-Glycolic Acid Polymer Carrier Using Molecular Dynamics Simulations

S Acharya, S Aswath, S Divi, BR Guru, P Dey, AK Vatti, Journal of Pharmaceutical Innovation 19 (6), 70, 2024

Effectiveness of inhibitors to prevent asphaltene aggregation: Insights from atomistic and molecular simulations

AK Vatti, S Divi, P Dey, The Journal of Chemical Physics 160 (9), 10, 2024

Investigating Factors Affecting Mixing Patterns in Ternary Metal Alloy Nanoparticles

S Divi, A Chatterjee, Advances in Energy Research 1, 261-269, 2020

Kinetic map for destabilization of Pt-skin Au nanoparticles via atomic scale rearrangements

MSP Jagannath, S Divi, A Chatterjee, The Journal of Physical Chemistry C 122 (45), 26214-26225, 10, 2018

Generalized Nano-thermodynamic Model for Capturing Size-dependent Segregation in Multi-metal Alloy Nanoparticles 

S Divi, A Chatterjee, RSC Advances 8 (19), 10409-10424, 2018.

Improved Prediction Of Heat Of Mixing And Segregation In Metallic Alloys Using Tunable Mixing Rule For Embedded Atom Method

S Divi, G Agrahari, S Kadulkar, S Kumar, A Chatterjee - Modelling and Simulation in Materials Science and Engineering 25 (8), 085011

Understanding Segregation Behavior in AuPt, NiPt, and AgAu Bimetallic Nanoparticles Using Distribution Coefficients

S Divi, A Chatterjee, The Journal of Physical Chemistry C 120 (48), 27296-27306, 2016

Accelerating rare events while overcoming the low-barrier problem using a temperature program

S Divi, A Chatterjee, The Journal of chemical physics 140 (18), 184115 2014

Study of Silicon Thin Film Growth at High Deposition Rates Using Parallel Replica Molecular Dynamics Simulations

S Divi, A Chatterjee, Energy Procedia 54, 270-280, 2014

Non-Peer Reviewed Posters and Talks

Improved Embedded Atom Method for Binary Alloys, Research Scholar Symposium (RSS-2017), Department of Chemical Engineering, IIT Bombay. [Oral]

Understanding Species Distribution in Bimetallic Nanoparticles, Research Scholar Symposium (RSS-2017), Department of Chemical Engineering, IIT Bombay. [3MT]

Improved Embedded Atom Method for Bimetallic Alloys, American Institute of Chemical Engineers Annual Meeting 2016, San Francisco, Nov 13-18, 2016. [Oral]

Understanding Segregation Behavior in AuPt, NiPt, and AgAu Bimetallic Nanoparticles Using Distribution Coefficients, American Institute of Chemical Engineers Annual Meeting 2016, San Francisco, Nov 13-18, 2016. [Poster]

Accelerating Rare Events While Overcoming the Low-Barrier Problem Using a Temperature Program, Recent Advances in Modeling Rare Events (RARE-2014), IIT Kanpur. [Poster]

Developing Computational Techniques for Simulations of Material Surfaces, Research Scholar Symposium (RSS-2014), Department of Chemical Engineering, IIT Bombay. [Poster]

Understanding Atomic Structures & Process During Silicon Thin Film Growth Using Massively Parallel Molecular Simulations, Parallel Computing Technologies (PARCOMPTECH-2013), Centre for Development of Advanced Computing (CDAC), Bangalore. [Poster]