Related papers: Water structuring at stacked graphene interfaces u…
Liquid-phase exfoliation, the use of a sheared liquid to delaminate graphite into few-layer graphene, is a promising technique for the large-scale production of graphene. But the micro and nanoscale fluid-structure processes controlling the…
We analyze and compare the structural, dynamical, and electronic properties of liquid water next to prototypical metals including Pt, graphite, and graphene. Our results are built on Born-Oppenheimer molecular dynamics (BOMD) generated…
Interfacial ice on graphene has attracted much attention because it is a model system to study two-dimensional (2D) ice structures on chemically inert substrates. While water-graphene interaction was usually assumed to be negligible, the…
Graphene nanochannels are relevant for their possible applications, as in water purification, and for the challenge of understanding how they change the properties of confined liquids. Here, we use all-atom molecular dynamics simulations to…
Fast slip flow was reported for water inside the interlayer gallery between graphene layers or carbon nanotubes. We report here that this flow rate enhancement (over two orders) breaks down with the presence of chemical functionalization…
An accurate description of the structure and dynamics of interfacial water is essential for phospholipid membranes, since it determines their function and their interaction with other molecules. Here we consider water confined in stacked…
Water's ability to autoionize into hydroxide and hydronium ions profoundly influences surface properties, rendering interfaces either basic or acidic. While it is well-established that protons show an affinity to the air-water interface, a…
The contact of water with graphene is of fundamental importance and of great interest for numerous promising applications, but how graphene interacts with water remains unclear. Here we used atomic force microscopy to investigate…
Water confined between two graphene layers with a small separation forms a two-dimensional ice structure,with an apparent square symmetry [Algara-Siller et al., Nature (London) 519, 443 (2015)], which is poorly understood. A density…
Mirroring their role in electrical and optical physics, two-dimensional crystals are emerging as novel platforms for fluid separations and water desalination, which are hydrodynamic processes that occur in nanoscale environments. For…
The intrinsic channel properties of monolayer and multilayer graphene were systematically investigated as a function of layer number by the exclusion of contact resistance using four-probe measurements. We show that the continuous change in…
Graphene serves as an ideal platform to investigate the microscopic structure and reaction kinetics at the graphitic electrode interfaces. However, graphene is susceptible to various extrinsic factors, e.g. substrate, causing much confusion…
Multilayered graphene-based nanoporous membranes with electrolyte incorporated between individual sheets is a unique nano-heterostructure system in which nanoconfined electrons in graphene and ions confined in between sheets are intimately…
Peeling, shearing, and sliding are important mechanical phenomena in van der Waals solids. However, theoretically they have been studied mostly using minimal periodic cells and in the context of accurate quantum simulations. Here, we…
Heat transfer between graphene and water is pivotal for various applications, including solarthermal vapor generation and the advanced manufacturing of graphene-based hierarchical structures in solution. In this study, we employ a…
In this work we investigate the Fe$_3$O$_4$(001) surface/water interface by combining several theoretical approaches, ranging from a hybrid functional method (HSE06) to density-functional tight-binding (DFTB) to molecular mechanics (MM).…
The interactions of a hydrophilic surface with water can significantly influence the characteristics of the liquid water interface. In this manuscript, we explore this influence by studying the molecular structure of liquid water at a…
The development of substrates with a switchable wettability is on a fast pace. The limit of switching frequencies and contact angle differences between substrate states are steadily pushed further. We investigate the behavior of a droplet…
In a recent work we have briefly introduced a new structural index for water that, unlike previous indicators, was devised specifically for generic contexts beyond bulk conditions, making it suitable for hydration and nanoconfinement…
As one of the most fascinating confined water/ice phenomena, two-dimensional square ice has been extensively studied and experimentally confirmed in recent years. Apart from the unidirectional homogeneous square icing patterns considered in…