Coarse-grained (CG) models are widely adopted for modeling soft materials and their interfaces.  In particular, systematic “bottom-up” approaches hold considerable promise for developing CG models that accurately describe the structural and thermodynamic properties of specific materials.  Unfortunately, current bottom-up approaches generally provide a poor description of thermodynamic properties, e.g., atomic energetics.  Moreover, bottom-up approaches have demonstrated limited success for modeling interfacial phenomena.  This presentation discusses progress in addressing both of these limitations.  In particular, we will first demonstrate a “dual potential” approach that not only accurately models both structure and energetics, but also provides predictive estimates for the temperature-dependence of CG potentials.  Secondly, we will demonstrate theory and computational results for constructing bottom-up models of inhomogeneous and interfacial environments.

Systematic coarse-graining for thermodynamic properties and inhomogeneous systems

2019 Fall National Meeting

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