相关论文: Microscopic Structure and Dynamics of Interfacial …
Mesoscale water-hydrophobic interfaces are of fundamental importance in multiple disciplines, but their molecular properties have remained elusive for decades due to experimental complications and alternate theoretical explanations.…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…
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…
Water at solid surfaces is key for many processes ranging from biological signal transduction to membrane separation and renewable energy conversion. However, under realistic conditions, which often include environmental and surface charge…
With molecular simulation for water and a tunable hydrophobic substrate, we apply the instantaneous interface construction [A. P. Willard and D. Chandler, J. Phys. Chem. B, 114, 1954 (2010)] to examine the similarity between a water-vapor…
The air-water and graphene-water interfaces represent quintessential examples of the liquid-gas and liquid-solid boundaries, respectively. While the sum-frequency generation (SFG) spectra of these interfaces exhibit certain similarities, a…
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 slip at solid surfaces is important for a wide range of micro/nano-fluidic applications. While it is known that water slip behavior depends on surface functionalization, how it impacts the molecular level dynamics and mass transport…
The free energetics of water density fluctuations near a surface, and the rare low-density fluctuations in particular, serve as reliable indicators of surface hydrophobicity; the easier it is to displace the interfacial waters, the more…
Modern interfacial science is increasingly multi-disciplinary. Unique insight into interfacial interactions requires new multimodal techniques for interrogating surfaces with simultaneous complementary physical and chemical measurements. We…
The notion that large electric fields at the air-water interface catalyze spontaneous chemical reactions has sparked significant debate, with far reaching implications for atmospheric chemistry and interfacial reactivity. Using vibrational…
The unique structural properties of interfacial water are at the heart of a vast range of important processes in electrochemistry, climate science, and biophysics. At interfaces, water molecules exhibit preferential orientations and an…
The results of x-ray reflectivity studies of two oil/water (liquid/liquid) interfaces are inconsistent with recent predictions of the presence of a vapor-like depletion region at hydrophobic/aqueous interfaces. One of the oils,…
The air-water interface is a highly prevalent phase boundary with a far-reaching impact on natural and industrial processes. Water molecules behave differently at the interface compared to the bulk, exhibiting anisotropic orientational…
In order to understand the nature and dynamics of interfacial water molecules on the surface of complex systems, large scale molecular dynamics simulations of an aqueous micelle of cesium perfluorooctanoate surfactant molecules have been…
Water behaves very differently at surfaces and under extreme confinement, but the boundary between these two regimes has remained unclear. Despite evidence that interfacial effects persist under sub-nanometre confinement, the…
Interface-specific hydrogen- (H-)bonding network of water next to a substrate (including air) directly controls the energy transfer and chemical reaction pathway at many charged aqueous interfaces. Yet, experimental characterization of such…
Precise characterization of the graphene/water interface has been hindered by experimental inconsistencies and limited molecular-level access to interfacial structures. In this work, we present a novel integrated computational approach that…
We introduce fluctuating hydrodynamics approaches on surfaces for capturing the drift-diffusion dynamics of particles and microstructures immersed within curved fluid interfaces of spherical shape. We take into account the interfacial…
Most properties of liquid water are determined by its hydrogen-bond network. Because forming an aqueous interface requires termination of this network, one might expect the molecular level properties of interfacial water to markedly differ…