DIPPR® Project 801

Faculty: W. Vincent Wilding, Thomas A. Knotts

Controlling the behavior of physical systems is at the core of chemical engineering. The behavior observed on the macroscopic scale is the aggregate of countless interactions that occur at the molecular level. An understanding of what occurs on these small length scales enables prediction, manipulation, and control of the behavior of larger systems. Molecular modeling and simulation consist of a suite of computational techniques that can be used to create individual atoms and molecules in a virtual environment and "watch" what happens. With the resources available at the Fulton Supercomputing Laboratory at BYU, molecular simulation and modeling tools are used to investigate many systems of interest including the phase behavior of fluids, the dynamics of ion movement in fuel cells, the interactions of proteins on surfaces, and the prediction of thermophysical properties of industrially-relevant compounds. Additionally, significant effort is devoted to development of novel tools, algorithms, and theories. Such are required as the problems being investigated are complex and unique. Please visit the links below for more details.

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