Thermodynamics and molecular simulations

Research groups in the area of thermodynamics and molecular simulations have a wide variety of interests spanning molecular to macro-scale phenomena in solids, soft materials, and biology. Both applied and fundamental in nature is being carried out.
Some of the key areas include:
a) multi-scale modeling scheme for compound semiconductors
b) rational solvent design for application to select the optimal solvent (or design a new solvent) for the extraction of a pharmaceutical intermediate synthesized using a biotransformation process
c) novel accelerated methods for studying dynamics and thermodynamics of complex materials
d) interfacial phenomena and self-assembly process occurring in chemical systems.
e) design and synthesis of porous material, superhydrophobic surfaces and confined and interfacial fluids f) non-equilibrium dynamics of dense suspensions and nanostructured materials
g) effect of anisotropies in the structure, phase behavior, and dynamics of soft condensed matter  systems. Polymer nanocomposites, Pickering emulsions, soft-penetrable particles, and surface-corrugated colloids are also current materials of interest.

Sub Research areas

Molecular Simulation Study of Natural Products: Separation & Applications

Both Monte Carlo and molecular dynamics simulations will be performed in this proposed study using open source software packages MCCCS Towhee and GROMACS respectively as well as in-house codes, for post-processing of output data.

Computer-aided molecular design of new, non-traditional solvents is also part of the overall computational scheme.

A combined computational and experimental investigation of the catalytic hydrogenation of carbon dioxide to ethanol

CO2 conversion into value-added products has the advantage of lowering CO2 emissions and producing beneficial chemicals. The conversion of CO2 to C1 molecules including methane, methanol, formaldehyde, etc. has been the subject of extensive investigation in recent years. Comparatively, there aren't many studies on the production of ethanol from CO2 hydrogenation, despite the fact that ethanol is a more desirable product that can be easily converted into high-value molecules like ethylene or used as a blend in gasoline.

Polymer-grafted nanoparticles

Composites of polymer and nanoparticles have many property improvements compared to pure polymer.  These include improvements in mechanical strength, thermal conductivity, electrical conductivity, optical properties, and photoelectric properties.  However, the mixing of polymer with nanoparticles often poses a problem.  To over come this issue and others, there have been recent efforts toward the synthesis of polymer-grafted nanoparticles.  These new types of species show interesting phase behavior - often forming new types of self-assembled phases with new interesting properties (https://p

Design and synthesis studies of porous/catalytic materials

The synthesis of porous catalytic materials has profound impact in the chemical industries. The effectiveness of these materials is governed by the structure and surface morphology which is controlled by the synthesis parameters (such as temperature, synthesis time, pH, additives). This project is aimed at understanding role of synthesis parameters for the better control over porosity, surface morphology and structure of porous catalytic materials using simulations and possible experiments.

Simulation study of Enhance Oil Recovery

The crude oil in direct contact with mineral surface needs to be displaced using external medium (solvent + additives) in the secondary and tertiary phase of recovery. The mechanism of replacement is governed by the structural and energetic behaviour of interfacial system (solvent + additives + hydrocarbon oil) at the mineral surface. This project is aimed to obtained molecular understanding of the interfacial system (crude oil+solvent+mineral) to design better displacing agents for the economic recovery of oil.

Materials for water purification and desalination

Although earth is covered with 70% of water, only 2% of it is available as fresh drinkable water. Access to this fresh water is scarce in many parts of the country. The groundwater contamination due to industrial pollution and geological minerals leads to many health issues, especially in childrens and women. Conversion of sea-water to fresh water is an expensive and energy-intensive process. The aim of this project is to find organic and inorganic porous materials for water purification.

Design of nanoporous materials for gas separation

Natural gas meets around 20-25% of world energy demands. Overall the world has around 200 trillion cubic meters of natural gas reserves and new reservoirs are being found. Methane gas constitutes around 80-90% of natural gas, and for economical utilization of methane as fuel, efficient separation technology is required. The aim of this project is to design new nanoporous materials for methane separation and storage from natural gas.