Computational research at UB CBE is perhaps the most diverse of our three focus areas. Computational science and engineering encompasses all three of the main ChE canonical components, namely transport phenomena, thermodynamics, and chemical kinetics/reaction engineering, and weaves in aspects of physics, chemistry, and biology that are beyond the realm of traditional chemical engineering research. Research activities span a wide range of length and time scales, employing a full spectrum of techniques from quantum mechanics through molecular simulation to continuum mechanics. In addition to three UB CBE faculty members who focus solely on computational research, several other faculty lead computational research projects. Research in this area focuses on thermodynamic behavior, fluid dynamics, reaction mechanisms (both biological and chemical), bioinformatics, and modeling devices and systems. Computational research finds application across a broad range of industries. And, graduate students can literally take their research home with them!
Meet CBE's award-winning computational faculty:
Molecular simulation, statistical thermodynamics, biopreservation
Jeffrey R. Errington
The Center for Computational Research is a world-class academic supercomputing center providing 70 Tflops of computing capacity and over 600 TB of storage, as well as access to a broad array of software and programming tools for computational research:
Dr. Swihart will receive the 2013 Jacob F. Schoellkopf Medal, from the WNY section of the American Chemical Society for his fundamental discoveries in the field of nanoparticle synthesis and processing.
Molecular engineering of novel membrane materials for gas and vapor separations, such as CO2 capture from power plant syngas and flue gas, natural gas purifications, olefin/paraffin separations, and so on.
David Kofke and Andrew Schultz awarded for development of the etomica modules, a community-developed suite of interactive simulations helping students understand molecular origins of macroscopic behaviors. >>
Computational simulation of template-assisted self-assembly of magnetic core-shell nanoparticles into a tapered hexagonal closed-packed multilayed structure compared with corresponding image taken from the literature.