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Malani Simulation Group's

Materials Modeling and Simulation Laboratory

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Last Updated on Dec 04, 2024

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We use a multiscale simulation approach to design new porous materials for the adsorption and separation of liquids and gases and to understand the interfacial structure and dynamics of molecules and nanoparticles. This approach integrates Quantum Mechanical calculations to determine the electronic structure, followed by Monte Carlo (MC) and Molecular Dynamics (MD) simulations to model molecular interactions at multiple time and length scales. We also use Dissipative Particle Dynamics (DPD) simulations and continuum-scale modeling to simulate materials at larger lengths and time scales.

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!

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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 !!

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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 !!

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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 !!

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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 !!

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May 17, 2024

Prof. Malani Delivered a talk 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.

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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 !!

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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.

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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.

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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! 

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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.

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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!

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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.

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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

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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

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March 2023

Dr. Sai Krishna Got Post-Doctoral Position at Oak Ridge National Lab USA

Congratulations, Dr. Sai!

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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!

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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.

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2022

Dr. Sai Krishna Received the 'Best PhD Thesis Award' for his Doctoral Research

Congratulations, Dr. Sai!

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