Related papers: Water confined in self-assembled ionic surfactants…
By resorting to measurements of physically characterizing observables of water samples perturbed by the presence of Nafion and by iterative filtration processes, we discuss their scale free, self-similar fractal properties. By use of…
Water plays a key role in biological membrane transport. In ion channels and water-conducting pores (aquaporins), one dimensional confinement in conjunction with strong surface effects changes the physical behavior of water. In molecular…
A multispecies diffuse interface model is formulated in a fluctuating hydrodynamics framework for the purpose of simulating surfactant interfaces at the nanoscale. The model generalizes previous work to ternary mixtures, employing a…
Adsorption of small amphiphilic molecules occurs in various biological and technological processes, sometimes desired, the other times unwanted (e.g., contamination). Surface-active molecules preferentially bind to interfaces and affect…
In this manuscript, we present a general computational method for characterizing the molecular structure of liquid water interfaces as sampled from atomistic simulations. With this method, the interfacial structure is quantified based on…
Progress in electrochemical applications of ionic liquids builds on an understanding of electrical double-layer. This computational study focuses on structure-determined quantities -- maximum packing density, potentials and capacitances --…
We have performed simulations to study how increasing humidity affects the structure of Nafion-like ionomers under conditions of low sulfonate concentration and low humidity. At the onset of membrane hydration, the clusters split into…
A molecular dynamics simulation of water confined in a silica pore is performed in order to compare it with recent experimental results on water confined in porous Vycor glass at room temperature. A cylindrical pore of 40 A is created…
The ordering of nanoparticles into predetermined configurations is of importance to the design of advanced technologies. In this work, we moderate the surface anchoring against the bulk elasticity of liquid crystals to dynamically shape…
We analyze thermodynamics of water samples confined in nanopores and prove that although the freezing temperature can be dramatically lower, the suppression of the ice nucleation leading to the freezing temperature depression is a truly…
A Molecular Dynamics simulation of the microscopic structure of water confined in a silica pore is presented. A single cavity in the silica glass has been modeled as to reproduce the main features of the pores of real Vycor glass. A layer…
An existing phase-field model of two immiscible fluids with a single soluble surfactant present is discussed in detail. We analyze the well-posedness of the model and provide strong evidence that it is mathematically ill-posed for a large…
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…
We study closed liquid membranes that segregate into three phases due to differences in the chemical and physical properties of its components. The shape and in-plane membrane arrangement of the phases are coupled through phase-specific…
Using coarse grained models we investigate the behavior of water adjacent to an extended hydrophobic surface peppered with various fractions of hydrophilic patches of different sizes. We study the spatial dependence of the mean interface…
The rate of water flow through hydrophobic nanocapillaries is greatly enhanced as compared to that expected from macroscopic hydrodynamics. This phenomenon is usually described in terms of a relatively large slip length, which is in turn…
Liquid water is reluctant to lose hydrogen-bond coordination. Here we reveal that it also demands contraction and reorientation of the second molecular shell to compensate for coordination defects. Such molecular principle will be shown to…
We present a molecular dynamics study of the effects of confinement on the lubrication and flow properties of ionic liquids. We use a coarse-grained salt model description of ionic liquid as a lubricant confined between finite solid plates…
Water, the ubiquitous solvent, is also prominent in forming liquid solid interfaces with catalytically active surfaces, in particular with promoted oxides. We study the complex interface of a gold nanocatalyst, pinned by an F center on…
In this article, we show that it is possible to differentiate between water adsorbed on the outside of a single-walled carbon nanotube and that confined inside. To this aim, we measured the electronic transport of a carbon nanotube based…