Modeling, simulations and visualization in materials chemistry


Tahir Cagin, Department of Chemistry, Department of Chemistry, California Institute of Technology, Materials and Process Simulation Center 139-74, 1200 East California Blvd, Pasadena, CA 91125
Over the years, using various levels of theory, computer simulation and modeling have become an indispensable part of studying the physics and chemistry of materials such as metals, oxides, ceramics, zeolites, organics, and macromolecules (synthetic polymers and biopolymers). In my research, I have used both electronic structure and atomistic simulation methods and various platforms and programs for molecular graphics. In this particular forum, I will describe the use of commercial program environments such as Cerius2 and Materials Studio as environments for modeling of Metals, Ceramics, functional polymers such as dendrimers, carbon Nanotubes for device applications; metal-oxides, polyelectrolyte polymeric membranes for fuel cell applications; and diffusion, thermal transport and flow studies on materials systems. Some of these studies were conducted by programs developed by the presenter using the Software Developers Kit (SDK) of the Cerius2 product for both simulations and graphical display and analysis.