Theory and Simulation

Robust theory and simulation is a core part of interdisciplinary research, especially in chemical engineering, as we develop complex new materials, study increasingly complex biochemical systems and model sophisticated electrochemical systems.  Theory and simulation provide the tools to develop detailed molecular-level understanding, offer predictions for complex systems, and enable rationale design of molecules and materials.  Recent trends in areas like data-science and machine learning are creating new directions for chemical engineering theory and simulation, leading to new advances and new funding directions.  For example, the material genome initiative at NIST and NSF and the computational data-science enabled cross-cutting program at NSF are funding opportunities specifically focused on theory and simulation research that use data-science.  Our department has expertise in molecular dynamics, network theory, ab ignition quantum dynamic, electrochemical finite element modeling and empirical data-driven models.  Our work utilized the state-of-the-art computational resources provided through the university’s Center for Integrated Research Computing.  The department also has fostered the development of a university wide center for simulation, bringing together faculties in other departments focused specifically on molecular simulation.  Our excellence in computational tools is emphasized in our undergraduate education as well, with a core class covering computational methods, computational statistics, and a significant use of computation in our upper-level courses.

Active Faculty / Research Areas

A. White:  Modeling peptide self-assembly; molecular modeling methods development; ab initio quantum molecular dynamics of water

E. Chimowitz:  Monte Carlo Algorithm Development for Optimal Network Structures for Integrated Power Supply and Vehicle Transport/Logistical Applications

H. Mukaibo:  Continuum modeling of electrohydrodynamics