相关论文: A site-site interaction two-dimensional model with…
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…
We measure hydrodynamic interactions between colloidal particles confined in a thin sheet of fluid. The reduced dimensionality, compared to a bulk fluid, increases dramatically the range of couplings. Using optical tweezers we force a two…
We present a 2D lattice model of water to study the effects of ion hydration on the properties of water. We map the water molecules as lattice particles consisting of a single Oxygen at the center of a site and two Hydrogen atoms on each…
A molecular theory of liquid water is identified and studied on the basis of computer simulation of the TIP3P model of liquid water. This theory would be exact for models of liquid water in which the intermolecular interactions vanish…
We study the structure and dynamics of liquid water in contact with Pd and Au (111) surfaces using \emph{ab initio} molecular dynamics simulations with and without van der Waals interactions. Our results show that the structure of water at…
Melting and freezing transitions in two dimensional systems are known to show highly unusual characteristics. Most of the earlier studies considered atomic systems; the melting behavior in two dimensional molecular solids is still largely…
In this paper we introduce a modified lattice Boltzmann model (LBM) with the capability of mimicking a fluid system with dynamic heterogeneities. The physical system is modeled as a one-dimensional fluid, interacting with finite-lifetime…
Random impedance networks are widely used as a model to describe plasmon resonances in disordered metal-dielectric nanocomposites. In order to study thin films, two-dimensional networks are often used despite the fact that such networks…
I show that a model for the interaction of magnetic domains that includes a short range ferromagnetic and a long range dipolar anti-ferromagnetic interaction reproduces very well many characteristic features of two-dimensional magnetic…
Interpretation of the X-ray spectra of water as evidence for its asymmetric structure has challenged the conventional symmetric nearly-tetrahedral model and initiated an intense debate about the order and symmetry of the hydrogen bond…
We suggest a simple model to describe polyamorphism in single-component fluids using a maximum-valence approach. The model contains three types of interactions: i) atoms attract each other by van der Waals forces that generate a liquid-gas…
It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Classical molecular simulation and statistical mechanics methods typically assume pairwise…
We introduce a simple spherical model whose structural properties are similar to the ones generated by models with directional interactions, by employing a binary mixture of large and small hard spheres, with a square-well attraction acting…
We demonstrate for the first time a tight binding model for water incorporating polarizable anions. A novel aspect is that we adopt a "ground up" approach in that properties of the monomer and dimer only are fitted. Subsequently we make…
Using a molecular dynamics computer simulation we determine the temperature dependence of the partial structure factors for a binary Lennard-Jones system. These structure factors are used as input data to solve numerically the wave-vector…
Tetrahedral interactions describe the behaviour of the most abundant and technologically important materials on Earth, such as water, silicon, carbon, germanium, and countless others. Despite their differences, these materials share unique…
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…
We use molecular dynamics simulations in 2d to study multi-component fluid in the limiting case where {\it all the particles are different} (APD). The particles are assumed to interact via Lennard-Jones (LJ) potentials, with identical size…
We propose a first-principles model for self-assembled magnetic surface structures on the water-air interface reported in earlier experiments \cite{snezhko2,snezhko4}. The model is based on the Navier-Stokes equation for liquids in shallow…
We use molecular dynamics (MD) to simulate an unstable homogeneous mixture of binary fluids (AB), confined in a slit pore of width $D$. The pore walls are assumed to be flat and structureless, and attract one component of the mixture (A)…