Matches in SemOpenAlex for { <https://semopenalex.org/work/W4310283543> ?p ?o ?g. }
Showing items 1 to 85 of
85
with 100 items per page.
- W4310283543 abstract "Recent experiments have shown that the out-of-plane dielectric constant of water confined in nanoslits of graphite and hexagonal boron nitride (hBN) is vanishingly small. Despite extensive effort based mainly on classical force-field molecular dynamics (FFMD) approaches, the origin of this phenomenon is under debate. Here we used ab initio molecular dynamics simulations (AIMD) and AIMD-trained machine learning potentials to explore the structure and electronic properties of water confined inside graphene and hBN slits. We found that the reduced dielectric constant arises mainly from the anti-parallel alignment of the water dipoles in the perpendicular direction to the surface in the first two water layers near the solid interface. Although the water molecules retain liquid-like mobility, the interfacial layers exhibit a net ferroelectric ordering and constrained hydrogen-bonding orientations which lead to much reduced polarization fluctuations in the out-of-plane direction at room temperature. Importantly, we show that this effect is independent of the distance between the two confining surfaces of the slit, and it originates in the spontaneous polarization of interfacial water. Our calculations also show no significant variations in the structure and polarization of water near graphene and hBN, despite their different electronic structures. These results are important as they offer new insight into a property of water that plays a critical role in the long-range interactions between surfaces, the electric double-layer formation, ion solvation and transport, as well as biomolecular functioning." @default.
- W4310283543 created "2022-11-30" @default.
- W4310283543 creator A5026599330 @default.
- W4310283543 creator A5056513432 @default.
- W4310283543 creator A5058357018 @default.
- W4310283543 creator A5064404279 @default.
- W4310283543 creator A5067243546 @default.
- W4310283543 creator A5074969735 @default.
- W4310283543 date "2022-11-25" @default.
- W4310283543 modified "2023-10-10" @default.
- W4310283543 title "Understanding the anomalously low dielectric constant of confined water: an ab initio study" @default.
- W4310283543 doi "https://doi.org/10.48550/arxiv.2211.14035" @default.
- W4310283543 hasPublicationYear "2022" @default.
- W4310283543 type Work @default.
- W4310283543 citedByCount "1" @default.
- W4310283543 crossrefType "posted-content" @default.
- W4310283543 hasAuthorship W4310283543A5026599330 @default.
- W4310283543 hasAuthorship W4310283543A5056513432 @default.
- W4310283543 hasAuthorship W4310283543A5058357018 @default.
- W4310283543 hasAuthorship W4310283543A5064404279 @default.
- W4310283543 hasAuthorship W4310283543A5067243546 @default.
- W4310283543 hasAuthorship W4310283543A5074969735 @default.
- W4310283543 hasBestOaLocation W43102835431 @default.
- W4310283543 hasConcept C119049451 @default.
- W4310283543 hasConcept C121332964 @default.
- W4310283543 hasConcept C133386390 @default.
- W4310283543 hasConcept C147597530 @default.
- W4310283543 hasConcept C147789679 @default.
- W4310283543 hasConcept C159467904 @default.
- W4310283543 hasConcept C171250308 @default.
- W4310283543 hasConcept C173523689 @default.
- W4310283543 hasConcept C178790620 @default.
- W4310283543 hasConcept C185592680 @default.
- W4310283543 hasConcept C192562407 @default.
- W4310283543 hasConcept C199631012 @default.
- W4310283543 hasConcept C205049153 @default.
- W4310283543 hasConcept C2524010 @default.
- W4310283543 hasConcept C26873012 @default.
- W4310283543 hasConcept C2781442258 @default.
- W4310283543 hasConcept C30080830 @default.
- W4310283543 hasConcept C33923547 @default.
- W4310283543 hasConcept C41999313 @default.
- W4310283543 hasConcept C49040817 @default.
- W4310283543 hasConcept C59593255 @default.
- W4310283543 hasConcept C60799052 @default.
- W4310283543 hasConcept C62520636 @default.
- W4310283543 hasConceptScore W4310283543C119049451 @default.
- W4310283543 hasConceptScore W4310283543C121332964 @default.
- W4310283543 hasConceptScore W4310283543C133386390 @default.
- W4310283543 hasConceptScore W4310283543C147597530 @default.
- W4310283543 hasConceptScore W4310283543C147789679 @default.
- W4310283543 hasConceptScore W4310283543C159467904 @default.
- W4310283543 hasConceptScore W4310283543C171250308 @default.
- W4310283543 hasConceptScore W4310283543C173523689 @default.
- W4310283543 hasConceptScore W4310283543C178790620 @default.
- W4310283543 hasConceptScore W4310283543C185592680 @default.
- W4310283543 hasConceptScore W4310283543C192562407 @default.
- W4310283543 hasConceptScore W4310283543C199631012 @default.
- W4310283543 hasConceptScore W4310283543C205049153 @default.
- W4310283543 hasConceptScore W4310283543C2524010 @default.
- W4310283543 hasConceptScore W4310283543C26873012 @default.
- W4310283543 hasConceptScore W4310283543C2781442258 @default.
- W4310283543 hasConceptScore W4310283543C30080830 @default.
- W4310283543 hasConceptScore W4310283543C33923547 @default.
- W4310283543 hasConceptScore W4310283543C41999313 @default.
- W4310283543 hasConceptScore W4310283543C49040817 @default.
- W4310283543 hasConceptScore W4310283543C59593255 @default.
- W4310283543 hasConceptScore W4310283543C60799052 @default.
- W4310283543 hasConceptScore W4310283543C62520636 @default.
- W4310283543 hasLocation W43102835431 @default.
- W4310283543 hasOpenAccess W4310283543 @default.
- W4310283543 hasPrimaryLocation W43102835431 @default.
- W4310283543 hasRelatedWork W1902874550 @default.
- W4310283543 hasRelatedWork W1957099762 @default.
- W4310283543 hasRelatedWork W2020581844 @default.
- W4310283543 hasRelatedWork W2035935237 @default.
- W4310283543 hasRelatedWork W2040207724 @default.
- W4310283543 hasRelatedWork W2042757045 @default.
- W4310283543 hasRelatedWork W2079179785 @default.
- W4310283543 hasRelatedWork W2160735884 @default.
- W4310283543 hasRelatedWork W4206392011 @default.
- W4310283543 hasRelatedWork W4385258194 @default.
- W4310283543 isParatext "false" @default.
- W4310283543 isRetracted "false" @default.
- W4310283543 workType "article" @default.