aindrilai21@iitk.ac.in
Reliance, Jamnagar (Dec 2021 - Present)
Research Area Understanding the role of polymers on the nucleating behaviour of water in dilute supercooled solutions using Molecular Dynamics Simulations
Area of Interest The influence of polymer Poly Vinyl Alcohol (PVA) on the nucleating behaviour of water is being studied, using the seeding methodology based on the classical nucleation theory (CNT) via molecular dynamics (MD) simulations. Using seeding simulations, the critical size of the nuclei (Nc) is determined, which has an equal probability of growth and melt. The predicted Nc is then used to evaluate the nucleation free energy and the nucleation rate of supercooled water. Further, the effect of chain length, concentration and amphiphilicity of PVA on the nucleating tendency are also being studied at different degrees of supercooling. Our work provides preliminary molecular insights into the factors affecting the nucleating behaviour of water in the presence of amphiphilic polymers, which play a pivotal role in designing artificial ice recrystallization inhibition (IRI) agents, for use in cryobiology and drug delivery.
Expertise

Publications


Indra, Aindrila; Bhendale, Mangesh; Singh, Jayant "Understanding the role of polymers on the nucleating behavior of water in dilute supercooled solutions "The Journal of Chemical Physics (2023)