ChE SEMINAR

The Influence of Fluid-Solid Interaction on Diffusion in Nanopores and Nanoporous Materials

Prof. Suresh K. Bhatia
School of Chemical Engineering The University of Queensland Brisbane, Australia Email: s.bhatia@uq.edu.au

Seminar Room Dept. of Chemical Engineering Monday March 31, 2014: 04:00 PM

ABSTRACT
A fundamental understanding of the processes affecting fluid transport in nanoscale confinements is crucial to numerous emerging applications in nanotechnology, materials science, membrane science, biology as well as a host of other areas. For over a century the Knudsen model has been the primary tool in our craft for modelling the transport of fluids in confinement, particularly porous materials used as adsorbents, catalysts and membranes. Its success has largely revolved around the correlation of the low pressure diffusivity with square root of the ratio of temperature to molecular weight, and the use of fitting parameters such as tortuosity. However, recent simulations and experimental data on transport in well characterised mesoporous and microporous materials suggest that the apparent success of the correlation is not necessarily a vindication of the Knudsen theory. These simulations, and the unrealistically high tortuosities obtained on application of the correlation, demonstrate the Knudsen model to substantially overpredict the diffusivity in nanoscale pores at industrially relevant conditions. The primary reason is the neglect of dispersive fluid solid interactions in the purely hard sphere analysis inherent to the Knudsen approach. Besides affecting the molecular trajectories, which are no longer

linear, the presence of the fluid-solid interaction leads to strong density profiles and adsorbate inhomogeneity in the direction normal to the pore walls. Here we present a statistical mechanical theoryof the transport which accounts for these interactions, and demonstrate its application to a variety of data from the literature as well as that gathered in our laboratory. In addition to applicability to mesopores, the approach provides theoretical access to thediffusion in the configurational regime relevant to zeolites and micrporous carbons, hitherto empirically modelled as an activated process.

ABOUT THE SPEAKER

Prof. Suresh Bhatia is a Professor at the UQ School of Chemical Engineering and leads the Nanoscale Science and Engineering Group within the school. Since January 2010 he holds an Australian Professorial Fellowship from the Australian Research Council. His formal qualifications include BTech in Chemical Engineering from the Indian Institute of Technology, Kanpur, and his Masters and PhD degree from the University of Pennsylvania, USA. Prof Bhatias main research interests are in adsorption and transport in nanoporous materials and in heterogeneous reaction engineering, where he has authored over 180 scientific papers in leading international journals. He has received numerous awards for his research, including the Shanti Swarup Bhatnagar Prize for Engineering Sciences from the Government of India, and the ExxonMobil Award for Excellence in Chemical Engineering in 2009. He is a Fellow of the IChemE, and is the Regional Editor of the international journal Molecular Simulation. He has held visiting positions at the University of Florida, the National University of Singapore, Nanyang Technological University and the Technical University of Denmark. Prof Bhatias main research interests are in adsorption and transport in nanoporous materials, with an emphasis on molecular modelling for characterisation and transport property prediction, and in heterogeneous reaction engineering. Among the recent developments from his group is a novel density functional theory approach that characterises carbons in terms of a combination of pore wall thickness and pore size distributions, thereby overcoming key weaknesses of the existing method. In addition, they have developed powerful new techniques for characterising microstructural accessibility of carbons based on molecular models of the structure. Most recently, they have proposed new theories for prediction of transport properties of simple gases in nanopores. Prof Bhatia has taught a variety of courses in chemical engineering, including Chemical Reaction Engineering and Thermodynamics, at the undergraduate and postgraduate levels, and for several years coordinated the undergraduate research thesis course.