Research Projects

During the J C Bose grant period I plan to focus on three different areas as listed below: 1. Soft and active matter: In the context of active matter systems, this project focuses on examining the non-equilibrium phase separation kinetics in Two-Temperature Induced Phase Separation (2-TIPS), a phenomenon observed in mixtures of active and passive particles modeled using scalar activity. Our earlier study focused on the phase separation kinetics in binary mixtures of "hot" (active) and "cold" (passive) Lennard-Jones (LJ) particles undergoing 2-TIPS at critical and off-critical mixtures. We plan to extend such methods to a mixture of "hot" and "cold" sphero-cylinders (SRS), which are anisotropic in shape, undergoing 2-TIPS through MD simulations and coarse-grained modeling. The goal is to determine whether 2-TIPS in isotropic and anisotropic systems align with the universality classes observed in passive systems. A natural extension of this investigation is to study the effect of 2-TIPS on shape anisotropic particles under confinement. Interestingly, when such shape anisotropic particles are confined on a spherical surface in the form of a spherical nematic shell, defect structures are inevitable due to the frustration. This brings up the interesting question about how these defects behave under 2-TIPS. We also plan to investigate the different phases formed by soft helical rods to investigate the effect of chirality. 2. Thermal transport in heterostructures using MLIP: Stacking two layers of different 2D materials creates heterostructure, and relative rotation between layers results in the emergence of a large-scale moiré pattern, which gives rise to unique properties. The thermal conductivity can be tuned through interlayer rotation. Accurate interatomic potentials are crucial to ensure precise and reliable predictions of thermal conductivity. To achieve this, we plan to employ machine learning interatomic potentials (MLIP), which combines first-principles-level accuracy in predicting the physical properties of materials with exceptional computational efficiency. Here, we propose investigation of thermal transport properties in 2D heterostructure, including moiré structures, via MLIP. 3. Structure, thermodynamics and dielectric properties of confined water: Water under nano-confinement exhibits reduced dielectric permittivity. The physical mechanism responsible for the lower values of dielectric permittivity of water under confinement is still unknown. Understanding the behavior of water under nano-confinement is essential for the fundamental understanding of phenomena such as ion-transport through biological membranes, adsorption of ions, wetting and so on. We plan to investigate the thickness dependance of the dielectric permittivity of water confined between two planar surfaces using MD Simulation.