Molecular Simulations

Molecular simulation studies on the thermodynamics of high-value chemicals derived from lignocellulosic biomass

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

 

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.

Molecular Modeling of Elasticity of Spider Silk and Related Biopolymers (TA / FA)

In this project, the aim is to understand quantitatively the molecular elasticity of biopolymers with potential engineering applications. The first example is Spider Dragline Silk, which may be several times stronger than steel (after normalizing the density). The work involves experimental, computational and theoretical analyses of the molecular structure of the biopolymer system.

Electrocatalytic CO2 reduction reaction: Multiscale modelling of transport, catalyst surface evolution, and reaction processes

According to the Paris climate accord signed in 2016 with the aim of substantially lowering the risks and impacts of climate change, the goal is to pursue technologies that can limit the rise in average global temperature to ~1.5 degree C above the pre-industrial levels by 2050. One of the important greenhouse gas emissions being targeted is carbon dioxide. Currently, production of commodities crucially linked to growth and development, such as cement, steel, plastic, ammonia and aluminum, are resulting in large CO2 emissions.

Molecular scale understanding of ionic transport and reactions inside a fuel cell and batteries

The focus of this project is on molecular scale understanding of transport processes and reactions in fuel cells and batteries. Student working on this project will learn about state-of-the-art techniques to study determine the mechanism and rate constants for these processes.

Combined theory and experimental study of controlled metal (electro)dissolution for water disinfection

Metal dissolution is often used to kill bacteria in water. Upon dissolving the metal forms ions which can effectively kill E. coli. There is a significant need to understand the dissolution mechanism and design/control the process. The overall dissolution rates depend primarily on factors such as the overpotential, electrode surface area, temperature, and pH.

Gelation and network formation in polymer-grafted nanoparticles

Some initial work in our group, and from other groups suggests that polymer-grafted nanoparticles can for networks and equilibrium gels under the right conditions.  This is remarkable, since while gels are useful most gels represent non-equilibrium states that age, and disintegrate with time.  The idea of forming equilibrium gels which are non-perishable, is therefore attractive.  In this study we determine the conditions for the formation of equilibrium gels by grafted nanoparticles.

A basic understanding of coding is required.

The phase behavior of connected hard and soft particles.

A surprising new development in materials science and chemical engineering is the finding that mixtures of hard (colloidal), and soft (polymeric, or micellar) particles can self organize on length scales much larger than the diameter of either species.  In this project we explore the behavior of connected hard- and soft particles.  An elementary knowledge of coding is sufficient.

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.