Born: Ghazipur, Uttar Pradesh
Ph.D.: S. N. Bose National Centre for Basic Sciences (Jadavpur Univ.), Kolkata, India (Prof. Ranjit Biswas)
Post Doctoral Fellow: University of Iowa, Iowa City, USA (Prof. Claudio J. Margulis)
Post Doctoral Fellow: Institute for Computational Molecular Science, Philadelphia, USA (Prof. Michael L. Klein, FRS)
Assistant Professor: Indian Institute of Technology Delhi, New Delhi, Dec. 2013–Aug. 2018
Associate Professor: Indian Institute of Technology Delhi, New Delhi, Aug. 2018–Feb 2023
Professor: Indian Institute of Technology Delhi, New Delhi, March 2023–Present
Head: School of Interdisciplinary Research (SIRe), Indian Institute of Technology Delhi, New Delhi, Sept. 2022-Present

Research Interests

Our research work focuses on structure and dynamics of soft condensed matter such as room-temperature ionic liquids, electrolyte solutions, room-temperature polar & non-polar liquids, deep-eutectic solvents and lipid-membranes. We use state-of-the-art computer simulations, including all-atom, coarse-grained and ab-initio molecular dynamics, and apply various theoretical techniques to elucidate the physicochemical properties of these systems.

1. Bulk and Interfacial Properties of Ionic Liquids: Modern ionic liquids (ILs) are novel materials that are being scrutinized for their uses in energy efficient devices e.g. electrochemical cell, super capacitors etc. Our group uses the means of molecular dynamics simulations and concepts of statistical thermodynamics to understand the microscopic structure of ionic liquids in bulk and at interface. We also focus on the study of IL+co-solvent mixtures and effect of external stimuli such as pressure, temperature and electric potential on the structure of ionic liquids.

2. Structure and Dynamics of Deep Eutectic Solvents: Deep eutectic solvents (DESs) are an emerging class of multicomponentliquids, sharing several physicochemical properties with ionic liquids. In our group, we focus on exploring the structural and dynamic aspects of various DESs by using MD simulation techniques. Appreciating the behaviour of these solvents in neutral and charged confinement is also a part of our research.

3. Structure and Dynamics of Biological Membranes: We carry out multiscale molecular dynamics simulations to examine the effects of small drugs, amphiphilic compounds, ILs and DESs on the structure and stability of biomimmetic homogeneous and heterogeneous lipid membranes.

4. Quantum Chemical Studies: We study the effects of internal and external donors on the performance of Ziegler-Natta catalyst for polymerisation of olefin using ab-initio methods. We also carry out quantum chemical computational studies to study their catalytic activity.

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Selected Publications

  1. Harender S. Dhattarwal, Richard C. Remsing and Hemant K. Kashyap, Intercalation-Deintercalation of Water-in-salt Electrolyte in Nanoscale Hydrophobic Confinement, Nanoscale, 2021, https://doi.org/10.1039/D0NR08163A.
  2. Akshay Malik, Harender S. Dhattarwal and Hemant K. Kashyap, Distinct Solvation Structures of CO2 and SO2 in Reline and Ethaline Deep Eutectic Solvents Revealed by AIMD Simulations, J. Phys. Chem. B, 2021.
  3. Akshay Malik and Hemant K. Kashyap, Heterogeneity in Hydrophobic Deep Eutectic Solvents: SAXS Prepeak and Local Environments, Phys. Chem. Chem. Phys., 2021, https://doi.org/10.1039/D0CP05407K.
  4. Harender S. Dhattarwal, Yun-Wen Chen, Jer-Lai Kuo and Hemant K. Kashyap, Mechanistic Insight on the Formation of Solid Electrolyte Interphase (SEI) by Acetonitrile-Based Superconcentrated [Li][TFSI] Electrolyte Near Li Metal, J. Phys. Chem. C, 2020 124, 27495.
  5. Pratibha Kumari, Monika Kumari and Hemant K. Kashyap, How Pure and Hydrated Reline DES Affect the Conformation and Stability of Lysozyme: Insights from Atomistic Molecular Dynamics Simulations, J. Phys. Chem. B, 2020, 124, 11919.
  6. Monika Kumari, Aditya Gupta, Shobhna and Hemant K. Kashyap, Molecular Dynamics Evaluation of Effect of Cholinium Phenylalaninate Biocompatible Ionic Liquid on Biomimetic Membranes, J. Phys. Chem. B, 2020, 124, 6748.
IMS-710, 6thFloor, Main Building Department of Chemistry Indian Institute of Technology Delhi Hauz Khas, New Delhi