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 Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Simulating charged many-body systems has been a computational demanding taskdue to the long-range nature of electrostatic interaction. For the multi-scalemodel of electrolytes which combines the strengths of atomistic/continuumelectrolyte representations, a harmonic surface mapping algorithm is developedfor fast and accurate evaluation of the electrostatic reaction potentials. Ourmethod reformulates the reaction potential into a sum of image charges for thenear-field, and a charge density on an auxiliary spherical surface for thefar-field, which can be further discretized into point charges. Fast multipolemethod is used to accelerate the pairwise Coulomb summation. The accuracy andefficiency of our algorithm, as well as the choice of relevant numericalparameters are demonstrated in detail. As a concrete example, for charges closeto the dielectric interface, our method can improve the accuracy by two ordersof magnitudes compared to the Kirkwood series expansion method.

Harmonic surface mapping algorithm for electrostatic potentials in an atomistic/continuum hybrid model for electrolyte solutions