Abstract:
The first experimental discovery of natural ice-VII on Earth reveals the ability of the diamond host crystal to constrain the temperature and high pressure required for the formation of rare high-pressure ice polymorphs [1]. Drawing inspiration from the formation of high-pressure ices in diamond inclusions, we have investigated quasi-two-dimensional water's structures and phase behaviour using molecular simulations under Gigapascal-high pressure. This talk will present a tool called d-SEAMS (deferred Structural Elucidation Analysis of Molecular Simulations). This is the first analysis engine to implement new structural identification analyses of ice using a graph-theoretic approach [2-4]. We report novel bilayer and trilayer ice phases and the phase diagram of water in confined geometry under high pressure.
Brief Biosketch:
Prof. Jayant Singh received his B. Tech in chemical engineering from IIT Kanpur in 1997. He subsequently completed his M.S. degree in computer science and engineering, in 2002, and Ph.D. in chemical engineering, in 2004, from SUNY Buffalo, USA. Currently, he holds the Poonam and Prabhu Goel Chair Professor and the head of the department of Chemical Engineering at IIT Kanpur. Dr. Singh 's current research interest is in Drug discovery, material modelling, machine learning, energy storage, selective adsorption and separation, and development of novel molecular simulations tools. Dr. Singh has authored over 150 peer reviewed articles in international journals of repute. He is a recipient of prestigious awards such as Herdillia Award of IIChE, SERB STAR Award, JSPS Invitation Fellowship, Alexander von Humboldt Research Fellowship, Young Engineers of Indian National Academy of Engineering, Amar Dye Chem Award of IIChE, BRNS Young Scientist Award and DST-BOYSCAST Fellowship. He is also an elected fellow of National Academy of Science, India. Dr. Singh has guided 14 PhDs and 30 Masters and 27 post-doctoral students. Dr. Singh is currently an associate editor of the journal of Chemical Engineering Communications and serves on the advisory board of ACS Chemical Engineering Data ACS Omega, Fluid Phase Equilibria. He is also the founder of Prescience Insilico Pvt. Ltd, a deep tech company in scientific research.