• Process scale-up using multi-scale molecular simulation and computational methods.

• Exploring the domain of CO2 capture and utilization, gas hydrates, enhanced oil recovery, additive design (functionalized polymers and surfaces), energy storage, gas storage-transportation, and water desalination.

• Oil-gas-water/brine interface, polymers, adhesive, surfactants, self-assembled macromolecules, water anomaly,

• Nucleation-growth-decomposition for crystalline, polymorphism, and self-assembled systems

• Thermodynamic theory for multi-phase and statistical mechanics

• Crystal structure determination, network tree algorithms, reaction coordinated optimization, rare event simulations and free energy calculations

• Multi-scale calculation for chemical structure optimization, interaction energies, reaction pathways, reaction activation complex, surface chemistry

Patents
1. A process for dissociation of hydrates in presence of additives or hydrate dissociation promoters Inventors: Rajnish Kumar, Sudip Roy, Gaurav Bhattacharjee, Nilesh Choudhary, Asheesh Kumar, Raj Kumar Kashyap, Parivesh Chugh, Nawal Kishore Pande
Council of Scientic and Industrial Research and GAIL (India) Ltd
WIPO (PCT) WO2017125954A1, South Korea KR20180126459A, United States US10633572B2 (Patent No: US 10,633,572 Granted on April 28, 2020), Japan JP2019510121A, India IN201611002386

2. A process for low temperature, low pressure synthesis of gas hydrates
Inventors:- T. Pradeep, Jyotirmoy Ghosh, Rabin Rajan J. Methikkalam, Radha Gobinda Bhuin, Gopi Ragupathy, Nilesh Choudhary and Rajnish Kumar
Indian Institute of Technology Madras
India IN201841049836 Patent No: 356814 Granted on Jan. 27, 2021

Publications

Prasanna, N. S., Choudhary, N., Singh, N., & Raghavarao, K. S. M. S. (2023). Omniphobic membranes in membrane distillation for desalination applications: A mini-review. Chemical Engineering Journal Advances, 100486.https://doi.org/10.1016/j.jngse.2022.104811

Kumar, A., Palodkar, A. V., Gautam, R., Choudhary, N., Veluswamy, H. P., & Kumar, S. (2022). Role of salinity in clathrate hydrate based processes. Journal of Natural Gas Science and Engineering, 104811.

Choudhary, N.; Narayanan Nair, A. K.; Sun, S. Interfacial behavior of the decane+ brine+ surfactant system in the presence of carbon dioxide, methane, and their mixture. Soft Matter 17.46 (2021): 10545-10554.https://doi.org/10.1039/

Choudhary, N.; Che Ruslan, M. F. A.; Narayanan Nair, A. K.; Qiao, R; Sun, S. Bulk and Interfacial Properties of the Decane + Brine System in the Presence of Carbon Dioxide, Methane, and Their Mixture. Industrial & Engineering Chemistry Research 2021, 60(30), 11525–11534. https://doi.org/10.1021/acs.iecr.1c01607

Choudhary, N.; Che Ruslan, M. F. A.; Narayanan Nair, A. K.; Sun, S. Bulk and Interfacial Properties of Alkanes in the Presence of Carbon Dioxide, Methane, and Their Mixture. Industrial & Engineering Chemistry Research 2021, 60 (1), 729–738. https://doi.org/10.1021/acs.iecr.0c04843.

Choudhary, N.; Narayanan Nair, A. K.; Che Ruslan, M. F. A.; Sun, S. Bulk and Interfacial Properties of Decane in the Presence of Carbon Dioxide, Methane, and Their Mixture. Scientic Reports 2019, 9 (1). https://doi.org/10.1038/s41598-019-56378-y.

 Hande, V.; Choudhary, N.; Chakrabarty, S.; Kumar, R. Morphology and Dynamics of Self-Assembled Structures in Mixed Surfactant Systems (SDS + CAPB) in the Context of Methane Hydrate Growth. Journal of Molecular Liquids 319, 114296. https://doi.org/10.1016/j.molliq.2020.114296.

Choudhary, N..; Kushwaha, O. S.; Bhattacharjee, G.; Chakrabarty, S.; Kumar, R. Macro and Molecular Level Insights on Gas Hydrate Growth in the Presence of Hofmeister Salts. Industrial & Engineering Chemistry Research 59 (47), 20591–20600. https://doi.org/10.1021/acs.iecr.0c04389.

Bhattacharjee, G.; Choudhary, N..; Barmecha, V.; Kushwaha, O. S.; Pande, N. K.; Chugh, P.; Roy, S.; Kumar, R. Methane Recovery from Marine Gas Hydrates: A Bench Scale Study in Presence of Low Dosage Benign Additives. Applied Energy 2019, 253, 113566. https://doi.org/10.1016/j.apenergy.2019.113566.

Ghosh, J.; Methikkalam, R. R. J.; Bhuin, R. G.; Ragupathy, G.; Choudhary, N.; Kumar, R.; Pradeep, T. Clathrate Hydrates in Interstellar Environment. Proceedings of the National Academy of Sciences of the United States of America (PNAS) U. S. A. 2019, 116 (5), 1526–1531. https://doi.org/10.1073/pnas.1814293116.

Ghosh, J.; Methikkalam, R. R. J.; Bhuin, R. G.; Ragupathy, G.; Choudhary, N.; Kumar, R.; Pradeep, T. Reply to Choukroun et Al.: IR and TPD Data Suggest the Formation of Clathrate Hydrates in Laboratory Experiments Simulating ISM. Proceedings of the National Academy of Sciences of the United States of America (PNAS) U. S. A. 2019, 116 (29), 14409–14410. https://doi.org/10.1073/pnas.1905894116.

 Bhattacharjee, G.; Barmecha, V.; Choudhary, N.; Pande, N. K.; Chugh, P.; Kumar, R. Methane Hydrate Dissociation in the Presence of Novel Benign Additives. Energy Procedia 2019, 158, 5856–5865. https://doi.org/10.1016/j.egypro.2019.01.540.

 Choudhary, N.; Chakrabarty, S.; Roy, S.; Kumar, R. A Comparison of Different Water Models for Melting Point Calculation of Methane Hydrate Using Molecular Dynamics Simulations. Chemical Physics 2019, 516, 6–14. https://doi.org/10.1016/j.chemphys.2018.08.036.

 Choudhary, N.; Hande, V. R.; Roy, S.; Chakrabarty, S.; Kumar, R. Effect of Sodium Dodecyl Sulfate Surfactant on Methane Hydrate Formation: A Molecular Dynamics Study. Journal of Physical Chemistry B 2018, 122 (25), 6536–6542. https://doi.org/10.1021/acs.jpcb.8b02285.

Barmecha, V.; Bhattacharjee, G.; Kumar, R.; Choudhary, N.; Kamble, S. P.; Patil, K.; Kushwaha, O. S.; Kumar, A. Formation and Dissociation Kinetics in Simulated Hydrate Bearing Reservoir. Current Environmental Engineering Eng. 2018, 5 (1), 78–85. https://doi.org/10.2174/2212717805666180111161919.

Choudhary, N.; Kushwaha, O. S.; Bhattacharjee, G.; Chakrabarty, S.; Kumar, R. Molecular Dynamics Simulation and Experimental Study on the Growth of Methane Hydrate in Presence of Methanol and Sodium Chloride. Energy Procedia 2017, 105, 5026–5033. https://doi.org/10.1016/j.egypro.2017.03.1008.

Choudhary, N.; Das, S.; Roy, S.; Kumar, R. Effect of Polyvinylpyrrolidone at Methane Hydrate-Liquid Water Interface. Application in Flow Assurance and Natural Gas Hydrate Exploitation. Fuel 2016, 186, 613–622. https://doi.org/10.1016/j.fuel.2016.09.004.

Bhattacharjee, G.; Choudhary, N.; Kumar, A.; Chakrabarty, S.; Kumar, R. Effect of the Amino Acid L-Histidine on Methane Hydrate Growth Kinetics. Journal of Natural Gas Science and Engineering 2016, 35, 1453–1462. https://doi.org/10.1016/j.jngse.2016.05.052.

MS/Phd

N Prassana (with Prof. KSMS Raghavarao)
Y Nandan (with Prof. KSMS Raghavarao)
Prahlad Gurjar
Akula Deepchander (with Prof. T Sunil)

BTP

Anthony Jino 2023-24
Aishwarya Prakash 2023-24
Abhishek Varanasi 2022-23
Kunal Kumar 2022-23