UB - University at Buffalo, The State University of New York Chemical and Biological Engineering

Computational Engineering at CBE

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

Multidisciplinary and multiscale modeling for emerging applications in the fields of micro and nanoscale science and technology
Edward Furlani

Computational chemistry and materials science, virtual high-throughput and Big Data, machine learning, quantum effects in catalysis and materials, rational design
Johannes Hachmann

Statistical physics, molecular modeling and simulation, software engineering
David A. Kofke



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:

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Faces of CBE
  • Parham Rohani
  • Ph.D. Student

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