English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Tools annual

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

Even though atomistic and coarse-grained (CG) models have been used tosimulate liquid nanodroplets in vapor, very few rigorous studies of theliquid-liquid interface structure are available, and most of them are limitedto planar interfaces. In this work, we evaluate several existing force fields(FF)s, including two atomistic and three CG FFs, with respect to modeling theinterface structure and thermodynamic properties of the water-hexane interface.Both atomistic FFs are able to quantitatively reproduce the interfacial tensionand the coexisting densities of the experimentally-observed planar interface.We use the atomistic FFs to model water droplets in hexane and use thesesimulations to test the CG FFs. We find that the tested CG FFs cannot reproducethe interfacial tensions of planar and/or curved interfaces. Finally, wepropose a new approach for learning CG potentials within the CG SDK(Shinoda-DeVane-Klein) FF framework from atomistic simulation data. Wedemonstrate that the new potential significantly improves the prediction ofboth the interfacial tension and structure of water-hexane planar and curvedinterfaces.

A New Approach For Learning Coarse-Grained Potentials with Application to Immiscible Fluids