Anusha A Prajapati

At IIT Kharagpur’s Department of Chemical Engineering, I model APTES–cellulose interfacial chemistry in ethanol–water media using dispersion-corrected DFT and AIMD in VASP. I’m studying adsorption and molecular-level interactions at the silane–cellulose interface.

I relaxed bulk cellulose Iβ to within 1% of experimental lattice parameters and built slab models of up to 1,500 atoms across four surfaces. My analysis quantified a stability–reactivity trade-off: the most stable (100) face has almost no accessible hydroxyls, while the higher-energy (110) face exposes the –OH groups needed for APTES grafting.

I’m running AIMD simulations to analyze hydrogen bonding, molecular mobility, and surface–solvent interactions, including bond formation and breaking relevant to attachment. I use HPC/GPU systems for these simulations.

Previously, at IIT Kharagpur’s Centre for Computational and Data Sciences, I performed DFT simulations in CP2K on mono- and bimetallic Au–Pt surfaces. I generated and optimized crystal surfaces with ASE and ACAT in Python, automated workflows with Bash, and analyzed surface-energy trends. I’m seeking to apply first-principles modeling to materials and process problems in the semiconductor industry.