Related papers: Self-diffusion and shear viscosity for the TIP4P/I…
We perform molecular dynamics simulations to investigate the diffusive motion of TIP5P water in the direction perpendicular to the two hydrophobic confining walls. To calculate the diffusion coefficient, we use the concept of the…
The influence of solidification on the spreading of liquids is addressed in the situation of an advancing liquid wedge on a cold substrate at $T_p < T_f$, of infinite thermal conductivity, where $T_f$ is the melting temperature. We propose…
Isotopically layered amorphous solid water films were used to measure the diffusivity of deeply supercooled liquid water near the glass transition. The films, composed of separate layers of oxygen 16 and oxygen 18 labeled water, were grown…
We present the results of a computer simulation study of thermodynamical properties of TIP4P water confined in a hydrophobic disordered matrix of soft spheres upon supercooling. The hydrogen bond network of water appears preserved in this…
Among all the freezing transitions, that of water into ice is probably the most relevant to biology, physics, geology or atmospheric science. In this work we investigate homogeneous ice nucleation by means of computer simulations. We…
We present a method for performing multithermal-multibaric molecular dynamics simulations that sample entire regions of the temperature-pressure (TP) phase diagram. The method uses a variational principle [Valsson and Parrinello, Phys. Rev.…
Models of astrophysical convection, such as mixing length theory, typically assume that the heat transport is independent of microphysical diffusivities. Such 'diffusion-free' behaviour is, however, not observed in numerical simulations…
We investigate the experimental limits of validity of the Stokes-Einstein equation. There is an important difference between diffusion and self-diffusion. There are experimental evidences, that in the case of self-diffusion the product D /T…
The stable isotopologues of water have been used in atmospheric and climatic studies for over fifty years, because the temperature-dependent preferential condensation of heavy isotopologues during phase changes makes them useful diagnostics…
We have studied the effect of nonzero bulk viscosity with peak near the lattice QCD predicted crossover temperature $T_{co}\sim 175 MeV$ on charged particle transverse momentum spectra and elliptic flow. The Israel-Stewart theory of 2nd…
The temperature scale of simple water models in general does not coincide with the natural one. Therefore, in order to make a meaningful evaluation of different water models a temperature rescaling is necessary. In this paper we introduce a…
The viscosity and self-diffusion constant of a mesoscale hydrodynamic method, dissipative particle dynamics (DPD), are investigated. The viscosity of DPD with finite time step, including the Lowe-Anderson thermostat, is derived analytically…
It is demonstrated that properly reduced transport coefficients (self-diffusion, shear viscosity, and thermal conductivity) of Lennard-Jones fluids along isotherms exhibit quasi-universal scaling on the density divided by its value at the…
A highly diluted aqueous solution of histamine was studied by molecular dynamics using the TIP3P and SPC/E water models. It was shown that the local structure of the solution around histamine is determined by local Coulomb interactions and…
It has recently been shown that the TIP4P/Ice model of water can be studied numerically in metastable equilibrium at and below its liquid-liquid critical temperature. We report here simulations along a subcritical isotherm, for which two…
The hard-disk model plays a role of touchstone for testing and developing the transport theory. By large scale molecular dynamics simulations of this model, three important autocorrelation functions, and as a result the corresponding…
We report measurements of the shear viscosity $\eta$ in water up to $150\,\mathrm{MPa}$ and down to $229.5\,\mathrm{K}$. This corresponds to more than $30\,\mathrm{K}$ supercooling below the melting line. The temperature dependence is…
We perform molecular dynamics simulations using the extended simple point charge SPC/E water model in order to investigate the dynamical behavior of supercooled-stretched water. We focus on the behavior of the translational diffusion…
In this work we present the dielectric behavior of water with a novel flexible model that improved all three sites water models Different concentrations of the ionic liquid 1- butyl-3-methylimidazolium [bmim]…
Free-energy landscape theory is often used to describe complex molecular systems. Here, a microscopic description of water structure and dynamics based on configuration-space-networks and molecular dynamics simulations of the TIP4P/2005…