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
Post Doctoral Fellow: University of Iowa, Iowa City, USA
Post Doctoral Fellow: Institute for Computational Molecular Science, Philadelphia, USA
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 and Their Mixtures: 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. Membrane Structure and Dynamics: We carry out multiscale molecular dynamics simulations to examine the effects of concentration and chemical nature of amphiphilic compounds on the structure and stability of homogeneous and heterogeneous lipid bilayers.

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. Pratibha Kumari, Supreet Kaur, Shobha Sharma and Hemant K. Kashyap, Impact of Amphiphilic Molecules on the Structure and Stability of Homogeneous Sphingomyelin Bilayer: Insights from Atomistic Simulations, J. Chem. Phys., 2018, 148, 165102.
  2. Gourav Shrivastav, Richard C. Remsing and Hemant K. Kashyap, Capillary Evaporation of the Ionic Liquid [EMIM][BF4] in Nanoscale Solvophobic Confinement, J. Chem. Phys., 2018, 148, 193810.
  3. Supreet Kaur, Shobha Sharma and Hemant K. Kashyap, Bulk and Interfacial Structures of Reline Deep Eutectic Solvent: A Molecular Dynamics Study, J. Chem. Phys., 2017, 147, 194507.
  4. Shobha Sharma and Hemant K. Kashyap, Interfacial Structure of Pyrrolidinium Cation Based Ionic Liquids at Charged Carbon Electrodes: The Role of Linear and Nonlinear Alkyl Tails, J. Phys. Chem. C, 2017, 121, 13202.
  5. Supreet Kaur, Aditya Gupta and Hemant K. Kashyap, Nanoscale Spatial Heterogeneity in Deep Eutectic Solvents, J. Phys. Chem. B, 2016, 120, 6712.
  6. Shobha Sharma, Aditya Gupta and Hemant K. Kashyap, How Structure of Pyrrolidinium Ionic Liquids is Susceptible to High Pressure, J. Phys. Chem. B, 2016, 120, 3206.


        Group Members

    Ph.D. Students
  • Shobha Sharma (UGC SRF)
  • Pratibha Kumari (Institute SRF)
  • Aditya Gupta (UGC SRF)
  • Supreet Kaur (UGC SRF)
  • Vikas (UGC JRF) Jointly with IOCL
  • Harender (UGC JRF)
  • Shobhna (UGC JRF)
  • Monika Kumari (UGC JRF)
  • Akshay Malik (Institute JRF)
    M.Sc. Students
  • Parthive Barthakur
  • Shabnam