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Various hydrodynamic models of the heliospheric interface have been presented meanwhile, numerically simulating the interaction of the solar wind plasma bubble with the counterstreaming partially ionized interstellar medium. In these model…
Studies of liquid water in its supercooled region have led to many insights into the structure and behavior of water. While bulk water freezes at its homogeneous nucleation temperature of approximately 235 K, for protein hydration water,…
Water is an associated liquid in which the main intermolecular interaction is the hydrogen bond (HB) which is limited to four per atom, independently of the number of neighbours. We have considered a hydrogen bond net superposed on Bernal's…
Molecular dynamics simulations have revealed a dramatic increase, with increasing temperature, of the amplitude of electrostatic fluctuations caused by water at the active site of metalloprotein plastocyanin. The increased breadth of…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…
The sliding motion of aqueous droplets on hydrohobic surfaces leads to charge separation at the trailing edge, with implications from triple-line friction to hydrovoltaic energy generation. Charges deposited on the solid surface have been…
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…
Measurements of the surface diffusivity of colloidal spheres translating along a vapor/liquid inter- face show an unexpected decrease in diffusivity, or increase in surface drag (from the Stokes-Einstein relation) when the particles situate…
Interfaces are a most common motif in complex systems. To understand how the presence of interfaces affect hydrophobic phenomena, we use molecular simulations and theory to study hydration of solutes at interfaces. The solutes range in size…
Biological membranes are essential for the cell life and hydration water provides the driving force for their assembly and stability. Here we study the structural properties of water in a phospholipid membrane. We characterize local…
Understanding heat transfer across solid-liquid interfaces is central to thermal management and energy technologies, yet whether the interfacial thermal conductance (ITC) depends on the timescale of heating remains unclear. Here we use…
The formation of a spanning hydrogen-bonded network of hydration water is found to occur via a 2D percolation transition in various systems: smooth hydrophilic surfaces, the surface of a single protein molecule, protein powder and diluted…
Atmospheric aerosols facilitate reactions between ambient gases and dissolved species. Here, we review our efforts to interrogate the uptake of these gases and the mechanisms of their reactions both theoretically and experimentally. We…
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…
We investigated theoretically water evaporation from concentrated supramolecular mixtures, such as solutions of polymers or amphiphilic molecules, using numerical resolutions of a one dimensional model based on mass transport equations.…
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…
Some aspects of direct ion transfer across the water/1,2-dichloroethane are analyzed using a very simple model based on thermodynamic considerations. It was concluded that ion solvation by water molecules may occur in some particular cases…
Evidence is accumulating for the crucial role of a solid's free electrons in the dynamics of solid-liquid interfaces. Liquids induce electronic polarization and drive electric currents as they flow; electronic excitations, in turn,…
The mechanism of cold- and pressure-denaturation are matter of debate. Some models propose that when denaturation occurs more hydrogen bonds between the molecules of hydration water are formed. Other models identify the cause in the density…
Water hydrating phospholipid membranes determine their stability and function, as well as their interaction with other molecules. In this article we study, using all-atom molecular dynamics simulations, the rotational and translational…