M. Scott Shell

Research Description: 

We use molecular simulation and statistical mechanical theory to understand multi-scale, hierarchical interactions in complex soft materials and biomaterials. Our current foci include:

Multiscale modeling.  We are developing fundamental strategies to create accurate coarse-grained models that enable unprecedented large-scale yet predictive simulations of complex molecular systems. (1) We introduced a powerful, universal approach to coarse-graining using the relative entropy, a quantity that measures information loss upon coarsening.  (2) With Leal, we are creating hybrid simulation strategies that couple molecular and hydrodynamic models.  (3) With Fredrickson, we are integrating molecular simulations and polymer field theory to develop new design workflows for complex polymer and colloidal formulations. 

In silico design of materials and interfaces.   We are developing optimization strategies coupled to molecular simulations that discover novel interfacial materials with programmed thermodynamic and transport properties.  Current applications include the design of next-generation water purification membranes (with Han, Segalman). 

Water and hydrophobic interactions at interfaces.  The hydrophobic interaction drives self-organization in living systems and many complex fluids.  We are elucidating thermodynamic and molecular-structural explanations for its unusual but central role in a variety of phenomena, including peptide-surface interactions, nanobubbles, and solute-interface adsorption.

Peptide self-assembly. Peptides are versatile self-assembling systems that offer new bottom-up routes to nanoscale materials and scaffolds.  We use multiscale simulations to uncover sequence-structure relationships underlying their assembly, and novel systems for achieving new structural behavior. (ChemEng)