Our group is presently looking for Ph.D. candidates - If you are interested in pursuing a Ph.D. in computer simulations studies of soft materials using state-of-the-art multiscale molecular simulations methods. For more information about a particular project, you may contact Abhishek Kumar Gupta at akg@che.iitkgp.ac.in | Our group is presently looking for Ph.D. candidates - If you are interested in pursuing a Ph.D. in computer simulations studies of soft materials using state-of-the-art multiscale molecular simulations methods. For more information about a particular project, you may contact Abhishek Kumar Gupta at akg@che.iitkgp.ac.in | Our group is presently looking for Ph.D. candidates - If you are interested in pursuing a Ph.D. in computer simulations studies of soft materials using state-of-the-art multiscale molecular simulations methods. For more information about a particular project, you may contact Abhishek Kumar Gupta at akg@che.iitkgp.ac.in |

Responsibilities

Assistant Warden, Homi Bhaba Hall

Research Areas

Welcome to the Computational Molecular Design Lab (CMDL) in the Department of Chemical Engineering at IIT KGP.

Our research lab is located in the Chemical Engineering New Annex building Room No. 108. We use multiscale molecular simulation methods to undertake our research work. We are presently working on the following research areas.

(A) Stimuli-Responsive Polymers for Biomedical Applications.
(B) Novel Smart Polymeric Materials
(C) Self-Assembly of Nanostructures
(D) Polymer Structure and Dynamics
(E) Novel Electrolytes for Energy Storage Devices

Interested students and scholars are highly encouraged to contact Abhishek Kumar Gupta at akg@che.iitkgp.ac.in for more details regarding the available projects.

We are always open to possible collaborations within academia, research labs, and industries. Feel free to contact us for any research queries and discussions. .

All Publications

Advancements in Molecular Simulations of Chemical Enhanced Oil Recovery Processes: A Review by Hadia N., Gupta A. K., Choksi H. Energy & Fuels 39 22914-22942 (2025)
Influence of Li+ and Na+ metal cations on the Structure and dynamics of 1-ethyl-3-methylimidazolium trifluoromethanesulfonate [EMIM][OTF] ionic liquid- A molecular dynamics simulations study by Behera S., Gupta A. K., Rai G. Journal of Molecular Liquids 127988- (2025)
Molecular Simulations of Structure, Dynamics, and Thermodynamic Analyses of Counterion-Specific Collapse of Highly Charged Poly(Methacrylic Acid) in Methanol Water Mixtures by Rai G., Gupta A. K. Industrial & Engineering Chemistry Research 1-13 (2025)
Sr2+ and Ba2+ salts induced conformational structure of sodium polyacrylate PAA investigated by molecular dynamics simulations by Gupta A. K. Computational Materials Science 211 111541- (2022)
Combined Salt Concentration and Degree-of-Ionization Effect on the Structure of Poly(methacrylic acid) in Aqueous Solutions as Revealed by Molecular Dynamics Simulations by Gupta A. K. Industrial & Engineering Chemistry Research 4806-4819 (2021)

Completed Projects

Principal Investigator

Molecular Design and Development of Thermoresponsive Polymers in Deep Eutectic Solvents Sponsored Research and Industrial Consultancy (SRIC)
Multiscale Molecular Modelling of CO2 Mineralisation Pathways in Complex Basalt Systems Anusandhan National Research Foundation (ANRF)

Alumni members

Ph. D. Students

Shivam Tripathy

Area of Research: Molecular Simulations

Singare Sanket Deepak

Area of Research: Molecular Simulations

Vysakh Pradeep

Area of Research: Molecular Modelling and Simulation