Current students

ABSTRACT:  The development of molecular simulation algorithms for predicting the thermodynamic properties of classical fluids and their mixtures began over 50 years ago. An ultimate goal is to predict system properties at both the macroscopic and molecular levels with the minimal need for experimental data. Molecular Dynamics (MD) and Monte Carlo (MC) are the two main approaches, both based on specifying an underlying mathematical model for the molecular interactions (force fields).

ABSTRACT:  Polymer nanocomposites have unique multifunctional properties resulting from the size and shape of the fillers and display superior electrical, thermal and mechanical properties to conventional polymer composites due to the nanoscale size of the filler.  Multiwall carbon nanotubes (MWCNT) as well as Copper and Silver nanowires were melt-mixed with polymers via solution mixing and in miniature mixers, and electrical and mechanical properties were tested.

ABSTRACT:  In order to solve the energy crisis, we need high-impact technology solutions which allow us to make and use energy products in a way that provides a similar standard of living but with a much-reduced environmental footprint. It's not easy.  Any new approaches will have to not only be proven to be less damaging to the environment, but they must be politically and socially acceptable, and they must still be profitable enough such that the industry actually wants to try them.

ABSTRACT:  Stimuli-responsive degradation (SRD) or cleavage of dynamic covalent bonds in response to external stimuli is a promising property in the development of polymer-based multifunctional nanomaterials. These nanomaterials are designed to degrade upon the cleavage of dynamic linkages in response to single or multi-stimuli, thus tuning lower critical solution temperature, controlling nanoparticle morphologies, fabricating highly-ordered nanopores, and enhancing controlled drug release.

ABSTRACT:  Mid-December 2014 is set to be the historical launch of the first commercial fuel-cell vehicle, heralding a transition from fossil-fueled vehicles to cleaner hydrogen-fed vehicles. Despite this significant milestone in making, there is an aggressive approach for further reduction in the cost of the polymer electrolyte fuel cell (PEFC) stacks while maintaining/ improving its electrochemical performance.

ABSTRACT:  Advanced lithium ion battery electrodes experience large volume changes caused by concentration changes within the host particles during charging and discharging. Electrode failure, in the form of fracture or decrepitation, can occur as a result of repeated volume changes. In this presentation, we will provide an overview of our recent work on understanding the evolution of concentration, stress, and strain energy within a spherically- or cylindrically-shaped electrode element under various charging-discharging conditions.

ABSTRACT:  We propose a processing alternative for replacing the traditional and environmentally dangerous solvents (as monoethanolamine, diethanolamine) in the process of CO2 capture. We use a computer aided molecular design (CAMD) methodology for exploring the use of ionic liquids (ILs) as solvents for CO2 capture. The CAMD formulation is solved as a mixed-integer nonlinear programming (MINLP) problem, the objective is to obtain an optimal molecular structure of an ionic liquid for CO2 capture from a post-combustion (PC) gas stream (GS).