Research Interests: Our research is concerned with the application of molecular theory to problems at the forefront of Chemical Engineering technology. The goal is to build a link between microscopic interactions and the macroscopic behavior, as well as to provide physical insights that can improve the theoretical basis of mesoscopic and macroscopic models. Our research interests are directed towards areas that afford an opportunity for important fundamental research that has a close connection with practical applications. Our work is currently focused on thermodynamics and dynamics of fluids confined in porous materials self-assembly of ordered nanoporous materials. We use several techniques from statistical mechanics including Monte Carlo and molecular dynamics computer simulation as well as classical density functional theory guided by careful application of thermodynamic principles.
No subject area
Modeling Silicic Acid Polymerization using a Low Coordination Lattice Model (with Scott M. Auerbach and Lin Jin), Journal of Chemical Physics (2011)
We present an atomic lattice model for studying the polymerization of silicic acid in sol-gel...
Modeling Nanoparticle Formation during Early Stages of Zeolite Growth: A Low-Coordination Lattice Model of Template Penetration (with L. Jin and Scott M. Auerbach), Journal of Physical Chemistry C (2010)
We present an extension of the simple-cubic lattice model developed by Jorge et al. [...
Probing the Mechanism of Silica Polymerization at Ambient Temperatures using Monte Carlo Simulations (with Ateeque Malani and Scott M. Auerbach), The Journal of Physical Chemistry Letters (2010)
We have developed a model for silica polymerization at ambient temperatures and low densities and...
Understanding adsorption and desorption processes in mesoporous materials with independent disordered channels (with Sergej Naumov, Rustem Valiullin, and Jörg Kärger), Physical Review E (2009)
Using a lattice-gas model in mean-field theory, we discuss the problem of how adsorption and...
Modeling relaxation processes for fluids in porous materials using dynamic mean field theory: an application to partial wetting (with John R. Edison), Journal of Low Temperature Physics (2009)
We review a recently developed dynamic mean field theory for fluids confined in porous materials...