Molecular Simulations

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.

Machine learning models for designing next-generation electrolytes for Li batteries

All solid-state batteries using lithium metal as anodes are currently being explored for high power and high energy density batteries. Traditional lithium ion batteries (LIBs) using liquid electrolytes pose significant issues, e.g., the organic electrolytes are flammable and undergo degradation. These issues can be overcome using solid electrolytes such as sulfide-based glassy and glass-ceramic solid electrolytes. Such materials have shown to possess very high ionic conductivities and excellent mechanical properties.

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.

Ionic Liquids as Solvents for Extraction

Rational design of green solvents such as Ionic Liquids for extraction of natural and synthetic products using computer-aided molecular design with guidelines based on molecular insights obtained via molecular simulations.

Accurate Molecular Models for Real Polymers (TA/FA)

We develop compact, closed form, but accurate molecular models as well as elasticity relationships for real polymers, incorporating structural aspects.

The applications include synthetic as well as high performance Bio-sourced polymers.

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.

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.