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

We present a coarse-graining strategy that we test for aqueous mixtures. Themethod uses pair-wise cumulative coordination as a target function within aniterative Boltzmann inversion (IBI) like protocol. We name this methodcoordination iterative Boltzmann inversion ($\mathcal {C}-$IBI). While theunderlying coarse-grained model is still structure based and, thus, preservespair-wise solution structure, our method also reproduces solvationthermodynamics of binary and/or ternary mixtures. Additionally, we observe muchfaster convergence within $\mathcal {C}-$IBI compared to IBI. To validate therobustness, we apply $\mathcal {C}-$IBI to study test cases of solvationthermodynamics of aqueous urea and a triglycine solvation in aqueous urea.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

$\mathcal {C}-$IBI: Targeting cumulative coordination within an  iterative protocol to derive coarse-grained models of (multi-component)  complex fluids