• 文献标题:   Dynamics of water trapped in transition metal oxide-graphene nano-confinement
  • 文献类型:   Article
  • 作  者:   TENDONG E, DASGUPTA TS, CHAKRABARTI J
  • 作者关键词:   confined water, asymmetric confinement, dynamic heterogeneity, molecular dynamics simulation
  • 出版物名称:   JOURNAL OF PHYSICSCONDENSED MATTER
  • ISSN:   0953-8984 EI 1361-648X
  • 通讯作者地址:   SN Bose Natl Ctr Basic Sci
  • 被引频次:   0
  • DOI:   10.1088/1361-648X/ab814f
  • 出版年:   2020

▎ 摘  要

Motivated by practical implementation of transition-metal oxide-graphene heterostructures, we use all atom molecular dynamics simulations to study dynamics of water in a nano slit bounded by a transition metal oxide surface, namely, TiO2 termination of SrTiO3, and graphene. The resultant asymmetric, strong confinement produces square ice-like crystallites of water pinned at TiO2 surface and drives enhanced hydrophobicity of graphene via the proximity effect to the hydrophilic TiO2 surface. This importantly brings in dynamic heterogeneity, both in translational and rotational degrees of freedom, due to coupling between the slow relaxing, strongly adsorbed water layer at the hydrophilic oxide surface, and faster relaxation of subsequent water layers. The heterogeneity is signalled in the ruggedness of the effective free energy landscapes. We discuss possible implications of our findings in drug delivery.