Hemant K Kashyap

Hemant K Kashyap

Associate Professor

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–present

Group Webpage

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.

research pic

    Selected Publications

  1. Harender S. Dhattarwal and Hemant K. Kashyap, Molecular Dynamics Investigation of Wetting-Dewetting Behavior of Model Carbon Material by 1-Butyl-3-methylimidazolium Acetate Ionic Liquid Nanodroplet, J. Chem. Phys., 2019, 151, 244705.
  2. Pratibha Kumari and Hemant K. Kashyap, DMSO Induced Dehydration of Heterogeneous Lipid Bilayers and Its Impact on their Structures, J. Chem. Phys., 2019 151, 215103.
  3. Supreet Kaur, Akshay Malik and Hemant K. Kashyap, Anatomy of Microscopic Structure of Ethaline Deep Eutectic Solvent Decoded through Molecular Dynamics Simulations, J. Phys. Chem. B, 2019, 123, 8291.
  4. Pratibha Kumari, Monika Kumari and Hemant K. Kashyap, Counter-effects of Ethanol and Cholesterol on Heterogeneous PSM-POPC Lipid Membrane: A Molecular Dynamics Simulation Study, J. Phys. Chem. B, 2019, 123, 9616.
  5. Supreet Kaur, Shobhna and Hemant K. Kashyap, Insights Gained from Refined Force-Field for Pure and Aqueous Ethylene Glycol through Molecular Dynamics Simulations, J. Phys. Chem. B, 2019, 123, 6543.
  6. Pratibha Kumari and Hemant K. Kashyap, Sensitivity and Resilience of Phosphatidylcholine and Phosphatidylethanolamine Lipid Membranes Against Cholinium Glycinate Bio-Compatible Ionic Liquid, J. Phys. Chem. B, 2019, 123, 4550.


        Group Members

    Ph.D. Students
  • Aditya Gupta (UGC SRF)
  • Vikas (UGC SRF) Jointly with IOCL
  • Harender (UGC SRF)
  • Shobhna (UGC SRF)
  • Monika Kumari (UGC JRF)
  • Akshay Malik (Institute JRF)
    M.Sc. Students