Quantifying Polypeptoid Conformational Landscapes through Integrated Experiment and Simulation
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Polymer Science↗
Engineering topics
Monroe, Jacob I.
Publications and source records attributed to Monroe, Jacob I..
Affinity of small-molecule solutes to hydrophobic, hydrophilic, and chemically patterned interfaces in aqueous solution
Significance Increasing global population, urbanization, and climate change pose tremendous constraints on water availability. While membrane processes offer attractive, energy-efficient options, transformative advances in membrane technology are needed to enable reuse of poor-quality waters from diverse sources. This work brings fundamental understanding of solute–surface interactions to membrane phenomena, including selectivity and fouling. Molecular simulations reveal limitations of traditional predictive measures of solute–surface partitioning, suggesting alternative thermodynamic signatures for solute binding that highlight the contextual nature of hydrophobicity. An inverse design algorithm provides a tool to pattern membrane nanoscale chemistry to optimize solute affinity and selectivity. This work demonstrates how simulations can inform practical materials design for sustainable water treatment and, more broadly, many technologies involving water-mediated solute–surface interactions.
36 MATERIALS SCIENCE↗