(7bv) Molecular Simulations of Gas Transport in Polymer Membranes

Authors: 
Kumar, S. K., Columbia University
My current research focuses on understanding gas transport in polymeric membranes and polymer nanoparticle composites. The efficient and selective transport of small gas molecules, such as H2, O2 and CO2, across membranes is central to many clean energy technologies. However, quantitative explanations of the mechanisms governing the motion of gases in polymers are still missing, which severely impedes the development of membrane industry. My simulation of gas diffusion in polymer melts provides the molecular understanding about how the slope of the selectivity-permeability plot changes with polymer properties. I have found that polymer chain rigidity is necessary to trigger the experimentally observed hop-like dynamics of small gases. I also simulate gas separation in novel polymer-grafted nanoparticle composites, which possess enhanced permeability. My simulation results suggest that the segment density of grafted chains is locally lower than that of bulk melts, which can contribute to the different transport property.

Research Interests:

My research interests lie primarily in the theory and simulation of the structure and dynamics of soft matter assembly, in which both equilibrium and non-equilibrium statistical mechanics play key roles. My research aims to grasp the mechanisms that underlie complex physical/chemical/biological phenomena and to provide insightful guidelines for designing novel materials. During my graduate and postdoctoral years, I have tackled problems ranging from fundamental method development to practical property prediction, exploring a broad range of systems, from magnetic spins and nanoparticles to polymers and metallic glasses. I have also collaborated closely with experimentalists on topics such as foam packings and bioinformatics. In future, I wish to make a marked impact on materials science by solving some of the most important problems in the field and creating convenient simulations tools that can facilitate the progress of soft matter research.

Teaching Interests:

transport phenomena, thermodynamics, physical chemistry, numerical method, polymer physics, soft matter materials engineering, statistical mechanics

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