CBE Seminar: Water Structure and Computational Design of Water-mediated Solute-surface Interactions

Abstract:  Water-mediated interactions constitute fundamental driving forces in a profound range of synthetic and natural materials. Decades of work have impacted how these interactions are influenced, or even controlled, by the manner in which water structures and dynamically responds near solutes and surfaces. Here, we use molecular simulations and theory to address a related but distinct question: How can solutes and surfaces be engineered to program water structure in predictable ways that manipulate the functional behavior of materials? We analyze a wide range of simulated systems and show that metrics for water structure are predictive of functional properties.  We then develop an optimization workflow coupling molecular simulations to machine-learning algorithms that systematically design heterogeneous aqueous interfaces to manipulate water structure and effect new material properties, such as solute binding and selectivity in transport through porous materials. These computational efforts identify new synthetic targets that leverage water’s distinct responses to hydrophobic, hydrophilic and charged surface groups to chemically organize high-performing surfaces.

Bio: M. Scott Shell is the Myers Founders chair professor and graduate vice chair of Chemical Engineering at the UC Santa Barbara. He earned his B.S. in chemical engineering at Carnegie Mellon in 2000 and his Ph.D. in chemical engineering from Princeton in 2005, followed by a postdoc in the Department of Pharmaceutical Chemistry at UC San Francisco from 2005-07. Shell’s group develops novel molecular simulation, multiscale modeling, and statistical thermodynamic approaches to address problems in contemporary soft condensed matter and biophysics. Recent areas of interest include protein self-assembly and aggregation, water structure and water-mediated interactions, membrane design and complex polymer formulations. He is the recipient of a Dreyfus Foundation New Faculty Award (2007), NSF CAREER Award (2009), Hellman Family Faculty Fellowship (2010), Northrop-Grumman Teaching Award (2011), Sloan Research Fellowship (2012), UCSB Academic Senate Distinguished Teaching Award (2014), CoMSEF Impact Award from AIChE (2017), UCSB Academic Senate Graduate Mentor Award (2022), and fellow of the American Association for the Advancement of Science (2024).

Hosted by Ryan Hayes