Related papers: Note: Stokes-Einstein relation without hydrodynami…
The aim of this paper is to prove the existence of weak solution for a quasi-static evolution of thermo-visco-elastic model with Norton-Hoff law of plasticity. The dependence on temperature occurs both in the elastic constitutive equations…
The performance of several popular water models (TIP3P, TIP4P, TIP5P and TIP4P/2005) is analysed. For that purpose the predictions for ten different properties of water are investigated, namely: 1. vapour-liquid equilibria (VLE) and…
With a view to a better understanding of the influence of atomic quantum delocalisation effects on the phase behaviour of water, path integral simulations have been undertaken for almost all of the known ice phases using the TIP4P/2005…
Phase change materials are exploited in non-volatile electronic memories and photonic devices that rely on a fast and reversible transformation between the amorphous and crystalline phase upon heating. The recrystallization of the amorphous…
We examine five different popular rigid water models (SPC, SPCE, TIP3P, TIP4P and TIP5P) using MD simulations in order to investigate the hydrophobic hydration and interaction of apolar Lennard-Jones solutes as a function of temperature in…
We solve the stationary Navier-Stokes equations for non-Newtonian incompressible fluids with shear dependent viscosty in domains with unbounded outlets, in the case of shear thickening viscosity, i.e. the viscosity is given by the shear…
Despite the importance of ice nucleation, this process has been barely explored at negative pressures. Here, we study homogeneous ice nucleation in stretched water by means of Molecular Dynamics Seeding simulations using the TIP4P/Ice…
Diffuse-interface theory provides a foundation for the modeling and simulation of microstructure evolution in a very wide range of materials, and for the tracking/capturing of dynamic interfaces between different materials on larger scales.…
We prove that there exists a weak solution to a system governing an unsteady flow of a viscoelastic fluid in three dimensions, for arbitrarily large time interval and data. The fluid is described by the incompressible Navier-Stokes…
We present the results of a molecular dynamics simulation study of thermodynamic and structural properties upon supercooling of a low concentration sodium chloride solution in TIP4P water and the comparison with the corresponding bulk…
We study two types of intrinsic uncertainties, statistical errors and system size effects, in estimating shear viscosity via equilibrium molecular dynamics simulations and compare them with the corresponding uncertainties in evaluating the…
Following the previous part of our study on unsteady non-New\-to\-nian fluid flows with boundary conditions of friction type we consider in this paper the case of pseudo-plastic (shear thinning) fluids. The problem is described by a…
By applying the concept of dynamical facilitation and analyzing the excitation lines that result from this facilitation, we investigate the origin of decoupling of transport coefficients in supercooled liquids. We illustrate our approach…
We investigate the origin of the Stokes-Einstein relation in liquids. The hard-sphere dynamics is analyzed using a new measure of structural relaxation - the minimum Euclidean distance between configurations of particles. It is shown that…
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…
A gaussian distribution of binding energies, but conditioned to exploit generally available information on packing in liquids, provides a statistical-thermodynamic theory of liquid water that is structurally non-committal, molecularly…
The Stokes equation with the varying viscosity is considered in a thin tube structure, i.e. in a connected union of thin rectangles with heights of order $\varepsilon<<1 $ and with bases of order 1 with smoothened boundary. An asymptotic…
Ice Ih has been studied by path-integral molecular dynamics simulations, using the effective q-TIP4P/F potential model for flexible water. This has allowed us to analyze finite-temperature quantum effects in this solid phase from 25 to 300…
Vitrification during cryopreservation requires a detailed understanding of the dynamic behavior of biological solutions. We investigate ferritin diffusion in glycerol-water mixtures at supercooled temperatures using X-ray Photon Correlation…
Systems of spherical particles moving in Stokes flow are studied for a different particle internal structure and boundaries, including the Navier-slip model. It is shown that their hydrodynamic interactions are well described by treating…