Understanding chemical surface behaviors is never more urgent than when a chemical spill incident happens and emergency responders need to act to protect human health and the environment. Motivated by these incidents, our group aims to build computer models to quickly estimate how contaminants may act after a spill. An important assessment can be put simply as "Where will the pollutant stick?" This seemingly simple question is not always simple to answer. Most relevant surfaces in the environment (silts, clays, etc.) and within the water system (filter media, polymer plumbing, etc.) are dynamical and amorphous in nature. Accurate estimation of binding behaviors with amorphous surfaces require long, costly simluations to determine ensemble time- and site-averaged properties on the dynamic interface. This means real-time delays are inherently built into the modelling, and this delay may have consequences in remediation efforts. Our work aims to break down this real-time barrier by generating ready-to-go libraries of relevant amorphous surface models (i.e. amorphous silica, carbon, polymers) derived from molecular mechanics (MM) simulations. These surface snapshot libraries an be incorporated into "ridiculously parallel" QM/MM computational schemes to enable rapid estimation of contaminant binding profiles. These methods are validated using sample contaminant molecules and correlative relationships between surface binding properties and sorption isotherms.

Toward ready-to-go libraries of environmental amorphous surfaces to allow rapid, accurate estimation of organic contaminant interfacial behavior

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.