Malani Simulation Group
Materials Modeling and Simulation Laboratory
Last Updated on June 15, 2025
We use a multiscale simulation approach to address key challenges in the energy, environment, and chemical industries. Our work focuses on areas such as enhanced oil recovery, CO₂ capture and storage, heavy metal removal from water, molecular adsorption and separation, and interfacial behavior of complex fluids and nanoparticles. We combine Quantum Mechanical calculations with Monte Carlo (MC) and Molecular Dynamics (MD) simulations to study interactions at the atomic and molecular level. To explore larger systems and longer timescales, we use Dissipative Particle Dynamics (DPD) and continuum-scale modeling. We also develop new simulation methods and software tools for both academic and industrial use.
June 10, 2025
Prof. Malani delivered a talk at the National Seminar on Computational Science
Dr. Malani delivered an invited talk on Synthesis of Porous Materials Using Molecular Simulations at the National Seminar on Computational Science and Prof Shridhar R Gadre’s 75th Birthday Festschrift Symposium.
May 22, 2025
Shubham Received Prestigious Indo-German Science Technology (IGSTC) Fellowship Award
Shubham received the prestigious 'Indo-German Science Technology Fellowship Award', a joint initiative by the Department of Science and Technology (DST), Government of India, and the Federal Ministry of Education and Research (BMBF), Government of Germany. Through this fellowship, he will be working with BASF Germany for six months. This is the second time a student from our group has received this fellowship.
Congratulations, Shubham !!
Apri 26, 2025
IGSTC Highlights Prashil’s Work at BASF SE, Germany
Prashil is featured by the Indo-German Science & Technology Centre (IGSTC) under their Industrial Fellowship Program.
Full video is available at: https://www.youtube.com/watch?v=e3UKkCbp3Ew&ab_channel=IGSTC
We thank IGSTC and BASF for supporting this valuable opportunity.
Dec 03, 2024
Surendra Got a Placement Offer from Reliance Industries Ltd.
Congratulations to Surendra on his hard work paying off! He has been placed with Reliance Industries Ltd. and is set to join the company in August 2025.
Well done, Surendra!
Nov 11, 2024
Our Recent Work on Asphaltene Adsorption Published in Fluid Phase Equibria
Our research work titled 'Probing the energy landscapes and adsorption behaviour of asphaltene molecules near the silica surface: Insights from molecular simulations' has been published in Fluid Phase Equilibria. It can be downloaded from: https://doi.org/10.1016/j.fluid.2024.114295
Congratulations, Shubham & Prashil, for their third publication !!
Sept 19, 2024
Our work as the front cover of American Chemical Society (ACS) Energy & Fuels Journal
The cover art associated with our recent work on asphaltene adsorption is featured as the front cover of the journal ACS Energy & Fuels. https://pubs.acs.org/toc/enfuem/current
Congratulations, Shubham & Prashil, for the achievement !!
Sept 02, 2024
Prashil Joined BASF SE Germany as Indo-German Science Technology Fellow
Prashil has started working with the world's top chemical company, BASF SE Germany, as an Indo-German Science Technology Fellow. He will be working on 'Application of Interface Force Field model of metal oxides for the surface pretreatment technology'.
Congratulations Prashil !!
Aug 07, 2024
Our Recent Work on Asphaltene Adsorption Published in ACS Energy & Fuels
Our research work titled 'Computational Study of Asphaltene Adsorption on Carbonate Surface: Role of Molecular Structure and Oil Phase' has been published in ACS Energy & Fuels. It can be downloaded from: https://doi.org/10.1021/acs.energyfuels.4c01744
Congratulations, Shubham & Prashil, for their second publication !!
May 17, 2024
Prof. Malani Delivered a talk at IIT Roorkee
Dr. Malani delivered a talk on 'Polymerization Kinetics of Inorganic Molecules and Interfacial Behaviour of Alkanes Probed Using Molecular Simulations' at the Department of Polymer and Process Engineering IIT Roorkee.
Jun 14, 2024
Prashil Received Prestigious Indo-German Science Technology Fellowship Award
Prashil received the prestigious 'Indo-German Science Technology Fellowship Award', a joint initiative by the Department of Science and Technology (DST), Government of India, and the Federal Ministry of Education and Research (BMBF), Government of Germany. Through this fellowship, he will be working with BASF Germany for six months.
Congratulations, Prashil !!
May 17, 2024
Prof. Malani Delivered a talk at the Molecular Modelling in Clay Science Meeting & Workshop
Dr. Malani delivered a talk on 'Role of Ion-Size and Ion-Hydration on Clay Swelling' at the Molecular Modelling in Clay Science Meeting & Workshop 2024 by University of Edinburgh, Scotland.
May 17, 2024
Prashil Presented his work at the Molecular Modelling in Clay Science Meeting & Workshop
Prashil presented his research on 'Enhanced Oil Recovery using Molecular Simulation at the Molecular Modelling in Clay Science Meeting & Workshop 2024 by University of Edinburgh, Scotland.
Feb 29, 2024
Prashil Won the 'AIP Sponsored Best Poster Presentation Award' at MD@60 conference
Prashil presented a poster on 'Asphaltene adsorption at oil-mineral interface' at the MD@60 conference by the Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore - Centre Européen de Calcul Atomique et Moléculaire (JNCASR-CECAM).
Congratulations, Prashil!
Dec 12, 2023
Shubham Presented his work at ICAER 2023
Shubham presented his work on 'Light Crude Rock interactions' at the 9th International Conference on Advances in Energy Research at IIT Bombay.
June 24, 2023
Prashil Won the 'ACS Best Poster Presentation Award'
Prashil presented a poster on 'Light Crude Oil adsorption on Rock Surfaces' at the National Seminar & Discussion Meeting on Simulations in Polymers, Materials, and Biomolecules at Somaiya Vidyavihar University.
Congratulations, Prashil!
June 24, 2023
Anju Presented Poster at the National Seminar on Simulations
Anju presented a poster on 'Applications of molecular simulations in Enhanced Oil Recovery' at the National Seminar & Discussion Meeting on Simulations in Polymers, Materials, and Biomolecules at Somaiya Vidyavihar University.
June 2, 2023
Prof. Malani Delivered a talk at IIT Bombay's Outreach Symposium
Dr. Malani delivered a talk on 'Probing the Synthesis of Porous Materials Using Molecular Simulations' at IIT Bombay's Outreach Symposium on Molecular Simulations: Advances and Applications 2023
June 2, 2023
Prashil Presented his work at IIT Bombay's Outreach Symposium
Prashil presented his research on 'Enhanced Oil Recovery using Molecular Simulation at IIT Bombay's Outreach Symposium on Molecular Simulations: Advances and Applications 2023
March 2023
Dr. Sai Krishna Got Post-Doctoral Position at Oak Ridge National Lab USA
Congratulations, Dr. Sai!
March 25, 2023
Prashil Won the 'Best Oral Presentation Award' at RSS 2023
Prashil presented his research on 'Molecular Simulation studies of Enhanced Oil Recovery (EOR) at the annual Research Scholars' Symposium (RSS) 2023 of the Chemical Engineering Department at IIT Bombay.
Congratulations, Prashil!
March 25, 2023
Shubham Presented Poster at RSS 2023
Shubham presented a poster on 'Molecular Simulation studies of Enhanced Oil Recovery (EOR) at the annual Research Scholars' Symposium (RSS) 2023 of the Chemical Engineering Department at IIT Bombay.
2022
Dr. Sai Krishna Received the 'Best PhD Thesis Award' for his Doctoral Research
Congratulations, Dr. Sai!
