Molecular Simulation Laboratory

Directors: David A. Kofke, Jeffrey R. Errington

In the Molecular Simulation Laboratory, computer experiments are performed on model molecules to better understand how real materials behave. The model molecules are described by how they interact with each other. When many of them are placed together as they are in the materials that surround us they exhibit complex behaviors, such as boiling, melting, flowing, reacting, and conducting heat or electricity. By understanding these complex behaviors in simple systems, engineers can improve our ability to manipulate these behaviors in the real systems that underlie our modern technologies. One focus of the research in this laboratory is phase equilibria: e. g., melting and boiling. It is very difficult to describe these behaviors by molecular simulation, but such phenomena have great importance to chemical engineering applications.

Molecular simulation is nearing a stage where it can serve as a direct supplement to, and sometimes surrogate for, real experiments. While molecular simulation has limitations and will never replace experimentation, as simulation algorithms continue to improve and advances in computing hardware continue to astonish us, simulation will take on more of the duties of experiment. Additionally, with simulation comes an infinitely powerful microscope, one that permits us to see, measure, and manipulate the smallest detail in ways that will be forever beyond the abilities of experiment. Advances in such leading-edge technologies as materials or bioengineering are made at this molecular scale. Simulation's ability to probe events at this level positions it as a major contributor to growth of these and other important industries.