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  1. pubs.rsc.org

    Dec 4, 2023Origin of dielectric polarization suppression in confined water from first principles T. Dufils, C. Schran, J. Chen, A. K. Geim, L. Fumagalli and A. Michaelides, Chem. Sci., 2024, 15, 516 DOI: 10.1039/D3SC04740G This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions ...
  2. sciencedirect.com

    In this study, we exploit recent developments that enable the determination of dielectric properties with AIMD 32., 33. to calculate water's dielectric polarization inside graphene and hBN nanoslits. We analyze the molecular origin behind water's dielectric properties by calculating the magnitude and orientational distribution of the water molecule dipole moments as well as the topology of the ...
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  4. pubs.rsc.org

    Sep 7, 2023Introduction The reduction of the dielectric constant of interfacial and confined water has been the subject of extensive studies for many decades because of the ubiquitous presence of electrified surface/water interfaces in materials science, geology, chemistry and molecular biology as well as the development of new nanotechnologies (see e.g. ref. 1-8).
  5. pmc.ncbi.nlm.nih.gov

    Having established the water structure, we calculated ε ⊥ of water using the finite-field method. 38-40 In this approach the dielectric displacement D is related to the local Maxwell field E and the local polarization P by the relation D(z) = E(z) + 4πP(z).In the slit geometry, in the absence of free charges, the dielectric displacement in the perpendicular direction, D ⊥, is ...
  6. pubmed.ncbi.nlm.nih.gov

    Dec 4, 2023It has long been known that the dielectric constant of confined water should be different from that in bulk. Recent experiments have shown that it is vanishingly small, however the origin of the phenomenon remains unclear. ... Origin of dielectric polarization suppression in confined water from first principles Chem Sci. 2023 ...
  7. pubs.rsc.org

    The observation of an interfacial water layer with an out-of-plane dielectric constant approximately 1/40th that of bulk water sparked renewed interest in understanding the dielectric polarization properties of nanocon ned water. In particular, there has been a surge of theory and simulation work (see e.g.
  8. researchgate.net

    Dec 4, 2023(e) Snapshots of water dipole orientation in the first and second water layers, L1 and L2, at graphene surfaces using NNP calculations (labels 1, 2, 4 and 5), showing antiparallel orientation in ...
  9. research.manchester.ac.uk

    T1 - Origin of dielectric polarization suppression in confined water from first principles. AU - Dufils, T. AU - Schran, C. AU - Chen, J. AU - Geim, A. K. AU - Fumagalli, L. AU - Michaelides, A. PY - 2024/1/14. Y1 - 2024/1/14. N2 - It has long been known that the dielectric constant of confined water should be different from that in bulk.
  10. repository.cam.ac.uk

    It has long been known that the dielectric constant of confined water should be different from that in bulk. Recent experiments have shown that it is vanishingly small, however the origin of the phenomenon remains unclear. Here we used ab initio molecular dynamics simulations (AIMD) and AIMD-trained machine-learning potentials to understand water's structure and electronic properties ...
  11. semanticscholar.org

    Dec 4, 2023DOI: 10.1039/d3sc04740g Corpus ID: 265683412; Origin of dielectric polarization suppression in confined water from first principles @article{Michaelides2023OriginOD, title={Origin of dielectric polarization suppression in confined water from first principles}, author={Angelos Michaelides and Thomas Dufils and Christoph Schran and Ji Chen and Andre K. Geim and Laura Fumagalli}, journal ...

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