ChemBE Spring Seminar Series: M. Scott Shell

Description

Dr. M. Scott Shell, a professor of Chemical Engineering at University of California, Santa Barbara, will give a talk entitled "Simulation Design of Interfaces through Shape and Chemistry" for the Department of Chemical and Biomolecular Engineering's ChemBE Seminar Series.

The lecture will be preceded by a reception at 10 a.m. For students taking the Seminar Series course, attendance will be taken before the reception ends at 10:30 a.m.

Abstract:

The patterning of interfaces, both chemical and structural, directs an enormous range of thermodynamic and dynamic properties of the fluids that meet them. Here, we present two examples where molecular simulations allow systematic charting of the effects of different interfacial configurations, which in turn offers design principles for engineering desired structures and behaviors. In the first, we examine a route to chiral surfaces through the self-assembly of achiral, quasi-2D colloidal particles of tunable shapes. We show that a surprisingly simple mechanism, based only on excluded volume interactions, can drive achiral particles into chiral materials. The mechanism quantitatively explains recent experimental results, predicts new chiral-prone shapes, and suggests a way that chiral structures might emerge in nature. In the second part, we show that precise hydrophobic/hydrophilic chemical patterning on a variety of solid surfaces provides an important way to control the dynamic behavior of adjacent water. We develop a novel genetic optimization algorithm, coupled to iterative molecular dynamic simulations, that designs the arrangement of surface groups so as to minimize or maximize the diffusion nearby water. Surprisingly, the algorithm uncovers novel surface designs that produce a wide range of dynamics for a given constant average surface hydrophobicity fraction.