相关论文: On the nonlocal viscosity kernel of mixtures
We present an extended analysis of the wave-vector dependent shear viscosity of monatomic and diatomic (liquid chlorine) fluids over a wide range of wave-vectors and for a variety of state points. The analysis is based on equilibrium…
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…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
In this work, we investigate the inverse problem of determining the kernel functions that best describe the mechanical behavior of a complex medium modeled by a general nonlocal viscoelastic wave equation. To this end, we minimize a…
Molecular dynamics simulations of miscible and partially miscible binary Lennard--Jones mixtures are used to study the dynamics and thermodynamics of vapor condensation onto a non-volatile liquid drop in the canonical ensemble. When the…
Using classical as well as ab-initio molecular dynamics simulations, we calculate the frequency-dependent shear viscosity of pure water and water-glycerol mixtures. In agreement with recent experiments, we find deviations from…
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…
In recent years lines along which structure and dynamics are invariant to a good approximation, so-called isomorphs, have been identified in the thermodynamic phase diagrams of several model liquids and solids. This paper reports computer…
The original Maxwell visco-elastic constitutive model cannot predict the correct mechanical properties for most fluids. In this work, the model is generalized with respect to wave-vector and extended with a correction function. This new…
It is well-known that the architecture of macromolecules plays an important role in the hydrodynamics and viscosity of its semi-diluted solutions. However, the systematic study of the rheology of macromolecules with complex topology, such…
The research is important for a molecular theory of liquid and has a wide interest as an example solving the problem when dynamic parameters of systems can be indirectly connected with their equilibrium properties. In frameworks of the…
A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictions of properties like the mixture vapor pressure are needed.…
In this work we investigate the dynamical properties of a mixture of mutually interacting spherical molecules of different masses and sizes. From an analysis of the microscopic laws governing the motion of the molecules we derive a set of…
Multi-material 3D printing, particularly through polymer jetting, enables the fabrication of digital materials by mixing distinct photopolymers at the micron scale within a single build to create a composite with tunable mechanical…
Accurately measuring liquid dynamic viscosity across a wide range of shear rates, from the linear-response to shear-thinning regimes, presents significant experimental challenges due to limitations in resolving high shear rates and…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
We report the temperature, pressure and composition dependence of some basic properties of model liquid water-methanol mixtures. For this purpose the isobaric-isothermal molecular dynamics computer simulations are employed. Our principal…
The relation between the frequency-dependent friction of a molecule in a liquid and the hydrodynamic properties of the liquid is fundamental for molecular dynamics. We investigate this connection for a water molecule moving in liquid water…
We have revisited the composition dependence of principal properties of liquid water-DMSO mixtures by using the isobaric-isothermal molecular dynamics computer simulations. A set of non-polarizable semi-flexible models for the DMSO molecule…
We perform molecular dynamics simulations to model density as a function of temperature for 74 alkanes with 5 to 10 carbon atoms and non-equilibrium molecular dynamics simulations in the NVT ensemble to model kinematic viscosity of 10…