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My group is interested in the underlying molecular-level basis for the
macro-scale properties of polymers, fluids, and systems that fall "in
between", such as asphalts. How do chemical changes on molecular
length scales affect the overall properties? How do additives modify
bulk and segment-level polymer behavior?
We use computer modeling tools, especially statistical mechanics-based
molecular simulations, to make these connections. In part, we employ
standard tools such as molecular dynamics and Monte Carlo simulation.
When appropriate, we use tools designed for longer length and/or time
scales, such as kinetic Monte Carlo, reverse Monte Carlo, and
transition-state theory.
Our specific work currently focuses on
Potential future projects (currently in a startup mode) include
- plasticizer activity in bulk polymer
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