Related papers: A fully polarizable and dissociable potential for …
Clean oxide surfaces are generally hydrophilic. Water molecules anchor at undercoordinated surface metal atoms that act as Lewis-acid sites, and they are stabilized by H bonds to undercoordinated surface oxygens. The large unit cell of…
We present a coarse-grained model for ionic surfactants in explicit aqueous solutions, and study by computer simulation both the impact of water content on the morphology of the system, and the consequent effect of the formed interfaces on…
Borosilicate glasses are traditionally challenging to model using atomic scale simulations due to the composition and thermal history dependence of the coordination state of B atoms. Here, we report a new empirical interatomic potential…
Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl-water(n) clusters The subsystem composed by HCl and one water molecule was treated within Density Functional…
A good representation of mesoscopic fluids is required to combine with molecular simulations at larger length and time scales (De Fabritiis {\it et. al}, Phys. Rev. Lett. 97, 134501 (2006)). However, accurate computational models of the…
We investigate the dissociation and ionization equilibria of deuterium fluid over a wide range of temperatures and densities. The partition functions for molecular and atomic species are evaluated, in a statistical-mechanically consistent…
Water and silicon are chemically dissimilar substances with common physical properties. Their liquids display a temperature of maximum density, increased diffusivity on compression, they form tetrahedral crystals and tetrahedral amorphous…
The lack of detailed balance in active colloidal suspensions allows dissipation to determine stationary states. Here we show that slow viscous flow produced by polar or apolar active colloids near plane walls mediates attractive…
A system of active colloidal particles driven by harmonic potentials to oscillate about the vertices of a regular polygon, with hydrodynamic coupling between all particles, is described by a piece-wise linear model which exhibits various…
This paper is concerned with the derivation and analysis of hydrodynamic models for systems of self-propelled particles subject to alignment interaction and attraction-repulsion. The starting point is the kinetic model considered in earlier…
We report an experimental study of 2D dipole clusters formed by small magnetic particles floating at the air-water interface. The particles form hexagonally ordered clusters due to interplay between dipole-dipole repulsion and confining…
We revisit the long-standing question of whether water molecules dissociate on the Ru(0001) surface through nanosecond-scale path-integral molecular dynamics simulations on a sizable supercell. This is made possible through the development…
The chemical potential of adsorbed or confined fluids provides insight into their unique thermodynamic properties and determines adsorption isotherms. However, it is often difficult to compute this quantity from atomistic simulations using…
We present an accurate equation of state for water based on a simple microscopic Hamiltonian, with only four parameters that are well-constrained by bulk experimental data. With one additional parameter for the range of interaction, this…
The microscopic description of the local structure of water remains an open challenge. Here, we adopt an agnostic approach to understanding water's hydrogen bond network using data harvested from molecular dynamics simulations of an…
We introduce a model for ionic electrodiffusion and osmotic water flow through cells and tissues. The model consists of a system of partial differential equations for ionic concentration and fluid flow with interface conditions at deforming…
Over the last decade, an increasing body of evidence has emerged, supporting the existence of a metastable liquid-liquid critical point in supercooled water, whereby two distinct liquid phases of different densities coexist. Analysing long…
Water is vital for life, and without it biomolecules and cells cannot maintain their structures and functions. The remarkable properties of water originate from its ability to form hydrogen-bonding networks and dynamics, which the…
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…
We present an improved model for studying the interactions between dipole moments of water molecules confined in beryl crystals, inspired by recent NMR experiments. Our model is based on a local crystal potential with dihexagonal symmetry…