Related papers: Simple water-like lattice models in one dimension
In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that…
We report a computer-simulation study of the equilibrium phase diagram of a three-dimensional system of particles with a repulsive step potential. The phase diagram is obtained using free-energy calculations. At low temperatures, we observe…
The equilibrium properties of the lattice fluid with the repulsion between the nearest neighbors on the two-level planar triangular lattice are investigated. The numerical results obtained from the analytical expressions are compared with…
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…
Pair potentials that are bounded at the origin provide an accurate description of the effective interaction for many systems of dissolved soft macromolecules (e.g., flexible dendrimers). Using numerical free-energy calculations, we…
Developing microscopic understanding of the thermal properties of liquids is challenging due to their strong dynamic disorder, which prevents characterization of the atomic degrees of freedom. There have been significant research interests…
The striking behavior of water has deserved it to be referred to as an "anomalous" liquid. The water anomalies are greatly amplified in metastable (supercooled/stretched) regions. This makes difficult a complete experimental description…
We have explored the phase behavior of a set of water-like models in slit pores of nanoscopic dimensions. The interaction between water and pore walls mimics the graphite surface. A version of density functional method is used as…
We introduce a "water retention" model for liquids captured on a random surface with open boundaries, and investigate it for both continuous and discrete surface heights 0, 1, ... n-1, on a square lattice with a square boundary. The model…
We present a numerical study of the dynamics of a non-ideal fluid subject to a density-dependent pseudo-potential characterized by a hierarchy of nested attractive and repulsive interactions. It is shown that above a critical threshold of…
We report the grand-canonical solution of a ternary mixture of discrete hard spheres defined on a Husimi lattice built with cubes, which provides a mean-field approximation for this system on the cubic lattice. The mixture is composed by…
We investigated the equilibrium properties of a one-dimensional system of classical particles which interact in pairs through a bounded repulsive potential with a Gaussian shape. Notwithstanding the absence of a proper fluid-solid phase…
It has been hypothesized that liquid polyamorphism, the existence of multiple amorphous states in a single component substance, may be caused by molecular or supramolecular interconversion. A simple microscopic model [Caupin and Anisimov,…
We consider a model of a binary mixture of two immiscible compressible fluids. We propose a numerical scheme and discuss its basic properties: Stability, consistency, convergence. The convergence is established via the method of generalized…
Molecular dynamic simulations were employed to study a water-like model confined between hydrophobic and hydrophilic plates. The phase behavior of this system is obtained for different distances between the plates and particle-plate…
We derive a phase diagram for amorphous solids and liquid supercooled water and explain why the amorphous solids of water exist in several different forms. Application of large-deviation theory allows us to prepare such phases in computer…
We study phase transition of a nonequilibrium statistical-mechanical model, in which two degrees of freedom with different time scales separated from each other touch to their own heat bath. A general condition for finding anomalous…
We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non uniform density profile. Results match quite well as long as the lengthscale of density…
We investigate the behavior of a one-dimensional diatomic fluid under a shock wave excitation. We find that the properties of the resulting shock wave are in striking contrast with those predicted by hydrodynamic and kinetic approaches,…
We report the first theoretical model for the alkali fluids which yields a liquid-vapor phase coexistence with the experimentally observed features and electrical conductivity estimates which are also in accord with observations. We have…