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 Plus annual

Presents the access of premium content as premium feature

Premium Content

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 Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

We use molecular dynamics simulations to test integral equation theorypredictions for the structure of fluids of spherical particles with eightdifferent piecewise-constant pair interaction forms comprising a hard core anda combination of two shoulders and/or wells. Since model pair potentials likethese are of interest for discretized or coarse-grained representations ofeffective interactions in complex fluids (e.g., for computationally intensiveinverse optimization problems), we focus here on assessing how accurately theirproperties can be predicted by analytical or simple numerical closuresincluding Percus-Yevick, hypernetted chain, reference hypernetted chain,first-order mean spherical approximation, and a modified first-order meanspherical approximation. To make quantitative comparisons between the predictedand simulated radial distribution functions, we introduce a cumulativestructural error metric. For equilibrium fluid state points of these models, wefind that the reference hypernetted chain closure is the most accurate of thetested approximations as characterized by this metric or related thermodynamicquantities.

Predicting the structure of fluids with piecewise constant interactions: Comparing the accuracy of five efficient integral equation theories