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  • Water structuring induces nonuniversal hydration repulsion between polar surfaces [Elektronski vir] : quantitative comparison between molecular simulations, theory, and experiments
    Schlaich, Alexander ...
    Polarsurfacesin watertypicallyrepeleachotheratcloseseparations,evenif theyare charge-neutral.Thisso-calledhydrationrepulsionbalancesthe van der Waalsattractionandgivesriseto a ... stablenanometricwaterlayerbetweenthe polarsurfaces.Theresultinghydrationwaterlayeris crucialfor the propertiesofconcentratedsuspensionsof lipidmembranesandhydrophilicparticlesin biologyandtechnology,but its originis unclear.It hasbeensuggestedthatsurface-inducedmolecularwaterstructuringisresponsiblefor the hydrationrepulsion,but a quantitativeproofofthiswater-structuringhypothesisis missing.Togainan under-standingof themechanismcausinghydrationrepulsion,weperformmolecularsimulationsof differentplanarpolarsurfacesin water.Oursimulatedhydrationforcesbetweenphospholipidbilayersagreeperfectlywithexperiments,validatingthe simulationmodelandmethods.For the comparisonwiththeory,it is importantto splitthe simulatedtotalsurfaceinteractionforceintoa directcontributionfromsurface−surfacemolecularinteractionsandan indirectwater-mediatedcontribution.Wefindtheindirecthydrationforceandthe structuralwater-orderingprofilesfromthe simulationsto be in perfectagreementwiththe predictionsfromtheoreticalmodelsthataccountfor the surface-inducedwaterordering,whichstronglysupportsthe water-structuringhypothesisforthe hydrationforce.However,the comparisonbetweenthe simulationsfor polarsurfaceswithdifferentheadgrouparchitecturesrevealssignificantlydifferentdecaylengthsof the indirectwater-mediatedhydration-force,whichfor laterallyhomogeneouswaterstructuringwouldimplydifferentbulk-waterproperties.Weconcludethatlaterallyinhomogeneouswaterordering,inducedbylaterallyinhomogeneoussurfacestructures,shapesthe hydrationrepulsionbetweenpolarsurfacesin a decisivemanner.Thus,theindirectwater-mediatedpartof the hydrationrepulsionis causedby surface-inducedwaterstructuringbut is surface-specificandthusnonuniversal.
    Vir: Langmuir [Elektronski vir]. - ISSN 1520-5827 (Vol. 40, iss. 15, Apr. 2024, str. 7896–7906)
    Vrsta gradiva - e-članek ; neleposlovje za odrasle
    Leto - 2024
    Jezik - angleški
    COBISS.SI-ID - 192087555

    Povezava(-e):

    https://pubs.acs.org/doi/epdf/10.1021/acs.langmuir.3c03656
    DOI

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