Statistical Themodynamics

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.

Accurate Molecular Models for Real Polymers (TA/FA)

We develop useable, 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.

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.

Polymer grafted nanoparticles as separation and fuel cell membranes

Polymer membranes are popular in separation and fuel cell applications.  Moreover, nanoparticle-filled polymer membranes can simultaneously improve properties such as permeability and selectivity.  The challenge lies in stabilizing these membranes against phase separation.  Recent progress in grafting polymer onto the surface of nanoparticles may mitigate some of these challenges.  This project uses statistical mechanics to study the efficacy of grafted nanoparticles as effective membrane materials.

Basic programming ability is needed. 

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.

The role of shape in the self-assembly of polymer-grafted nanoparticles.

Traditionally, self-assembled structures are formed using chemical differences within a species.  Examples of this are the formation of micelles by detergents, and the formation of the phospholipid bilayer of the cell membrane.  In these systems it is the tendency to the hydrophobic and hydrophilic part to avoid each other that result in the self-assembled state.  However, a recent study (http://pubs.rsc.org/en/content/articlehtml/2017/sm/c7sm00230k) has pointed out that it is possible to form self-assembled states

The role of impurities in the self-assembly of polymer-grafted nanoparticles.

Traditionally, self-assembled structures are formed using chemical differences within a species.  Examples of this are the formation of micelles by detergents, and the formation of the phospholipid bilayer of the cell membrane.  In these systems, it is the tendency to the hydrophobic and hydrophilic part to avoid each other that result in the  self-assembled state.  However, a recent study (http://pubs.rsc.org/en/content/articlehtml/2017/sm/c7sm00230k) has pointed out that it is possible to form self-assembled state