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Coexistence of Multilayered Phases of Confined Water: The Importance of Flexible Confining Surfaces
ACS Nano ( IF 17.1 ) Pub Date : 2018-01-03 00:00:00 , DOI: 10.1021/acsnano.7b06805
Luis Ruiz Pestana 1 , Lisa E. Felberg , Teresa Head-Gordon 1
Affiliation  

Flexible nanoscale confinement is critical to understanding the role that bending fluctuations play on biological processes where soft interfaces are ubiquitous or to exploit confinement effects in engineered systems where inherently flexible 2D materials are pervasively employed. Here, using molecular dynamics simulations, we compare the phase behavior of water confined between flexible and rigid graphene sheets as a function of the in-plane density, ρ2D. We find that both cases show commensurate mono-, bi-, and trilayered states; however, the water phase in those states and the transitions between them are qualitatively different for the rigid and flexible cases. The rigid systems exhibit discontinuous transitions between an (n)-layer and an (n+1)-layer state at particular values of ρ2D, whereas under flexible confinement, the graphene sheets bend to accommodate an (n)-layer and an (n+1)-layer state coexisting in equilibrium at the same density. We show that the flexible walls introduce a very different sequence of ice phases and their phase coexistence with vapor and liquid phases than that observed with rigid walls. We discuss the applicability of these results to real experimental systems to shed light on the role of flexible confinement and its interplay with commensurability effects.

中文翻译:

承压水多层相的共存:柔性承压表面的重要性

灵活的纳米级限制对于了解弯曲波动在普遍存在软界面的生物过程中的作用或在普遍采用了固有柔性2D材料的工程系统中利用限制效应至关重要。在此,使用分子动力学模拟,我们比较柔性和刚性的石墨烯片之间密闭的面内密度的函数,ρ水的相行为2D。我们发现这两种情况都显示出相应的单层,双层和三层状态。但是,在那些状态下,刚性和柔性情况下的水相及其之间的过渡在质量上是不同的。刚性系统在(n)层和(n1)层以ρ特定值状态2D,而下灵活限制,石墨烯片弯曲,以容纳(Ñ)层和(Ñ 1)层状态下平衡,在相同密度共存。我们显示,与刚性壁相比,柔性壁引入的冰相序列非常不同,并且它们与汽相和液相共存。我们讨论了这些结果在实际实验系统中的适用性,以阐明柔性约束的作用及其与可比性效应的相互作用。
更新日期:2018-01-03
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