Modeling and simulation play a critical role in understanding interfacial chemistry, by providing a molecular-scale interpretation of macroscopic observation. Yet alongside the theoretical methods and algorithms that create the correct physics and statistical ensembles of the chemical system, lies the analysis of the simulation data to reveal a new and fundamental science interpretation. Interfacial chemistry, particularly when involving liquids, is challenging in this regard, as interfaces create unique structural organization, fields, and hierarchical length and timescale correlations. The heterogeneous characteristics of interfaces can impart new pathways along energetic landscapes for chemical reactions, or change energetic favorability of molecular environments and species. This talk will combine an overview of the challenges of studying interfaces with simulation methods with the impact and change in perspective that can result when such phenomena are revealed.  <br/>

Chemistry at Interfaces Studied and Interpreted by Modeling, Simulation, and Analysis

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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