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- W2521457564 abstract "AbstractThe role of water in determining the structure and stability of biomacromolecules has been well studied. In this work, molecular dynamics simulations have been applied to investigate the effect of surface hydrophobicity on the structure and dynamics of water confined between graphene surfaces. In order to evaluate this effect, we apply various attractive/repulsive water–graphene interaction potentials (hydrophobicity). The properties of confined water are studied by applying a purely repulsive interaction potential between water–graphene (modelled as a repulsive r−12 potential) and repulsive–attractive forces (modelled as an LJ(12-6) potential). Compared to the case of a purely repulsive graphene–water potential, the inclusion of repulsive–attractive forces leads to formation of sharp peaks for density and the number of hydrogen bonds. Also, it was found that repulsive–attractive graphene–water potential caused slower hydrogen bonds dynamics and restricted the diffusion coefficient of water. Conse..." @default.
- W2521457564 created "2016-09-30" @default.
- W2521457564 creator A5077755902 @default.
- W2521457564 date "2016-09-22" @default.
- W2521457564 modified "2023-10-17" @default.
- W2521457564 title "A molecular dynamics simulation study of the effect of water–graphene interaction on the properties of confined water" @default.
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- W2521457564 doi "https://doi.org/10.1080/08927022.2016.1204659" @default.
- W2521457564 hasPublicationYear "2016" @default.
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