相关论文: Note: Stokes-Einstein relation without hydrodynami…
The self-diffusion constant D is expressed in terms of transitions among the local minima of the potential (inherent structure, IS) and their correlations. The formulae are evaluated and tested against simulation in the supercooled,…
A reliable model of viscosity in liquids using a dual liquid model framework is developed. The analytical expression arrived at exhibits the correct T-dependence Arrhenius-like. It is compared with the values of viscosity for water with…
We prove the existence of large-data global-in-time weak solutions to an evolutionary PDE system describing flows of incompressible \emph{heat-conducting} viscoelastic rate-type fluids with stress-diffusion, subject to a stick-slip boundary…
In this work, a new algorithm is proposed to compute single particle (infinite dilution) thermodiffusion using Non-Equilibrium Molecular Dynamics simulations through the estimation of the thermophoretic force that applies on a solute…
Dynamics of a coarse-grained model for the room-temperature ionic liquid, 1-ethyl-3-methylimidazolium hexafluorophosphate, couched in the united-atom site representation are studied via molecular dynamics simulations. The dynamically…
We present a thermodynamic formulation for scale-invariant systems based on the minimization with constraints of Fisher's information measure. In such a way a clear analogy between these systems's thermal properties and those of gases and…
This work studies the hydrodynamics of self-gravitating compressible isothermal fluids. We show that the hydrodynamic evolution equations in absence of viscosity are scale covariant. We study the evolution of the time dependent fluctuations…
Applying an excess entropy scaling formalism to the coarse-grained (CG) dynamics of liquids, we discovered that missing rotational motions during the CG process are responsible for artificially accelerated CG dynamics. In the context of the…
The theories of Brownian motion, the Debye rotational diffusion model, and hydrodynamics together provide us with the Stokes--Einstein--Debye (SED) relation between the rotational relaxation time of the $\ell$-th degree Legendre polynomials…
Molecular dynamics simulations of ultrathin water film confined between atomically flat rigid diamond plates are described. Films with thickness of one and two molecular diameters are concerned and TIP4P model is used for water molecules.…
In this work, we evaluate by means of computer simulations the rate for ice homogeneous nucleation for several water models such as TIP4P, TIP4P/2005,TIP4P/ICE, and mW (following the same procedure as in Sanz et al. [J. Am. Chem. Soc.135,…
We study diffusive mixing in the presence of thermal fluctuations under the assumption of large Schmidt number. In this regime we obtain a limiting equation that contains a diffusive thermal drift term with diffusion coefficient obeying a…
Anomalous behaviour of the excess entropy ($S_e$) and the associated scaling relationship with diffusivity are compared in liquids with very different underlying interactions but similar water-like anomalies: water (SPC/E and TIP3P models),…
Diffusion of particles in complex fluids and gels is difficult to describe and often lies beyond the scope of the classical Stokes-Einstein relation. One of the main lines of research over the past few decades has sought to relate…
In the present article we carry out a molecular dynamics study of the core-softened system and show that the existence of the water-like anomalies in this system depends on the trajectory in $P-\rho-T$ space along which the behavior of the…
Combining direct computations with invariance arguments, Taylor's constitutive equation for an emulsion can be extrapolated to high shear rates. We show that the resulting expression is consistent with the rigorous limits of small drop…
Many successful theories of liquids near the melting temperature assume that small length scale density fluctuations follow Gaussian statistics. In this paper I present numerical investigations of fluctuations in the supercooled viscous…
We suggest that the tools of contraction analysis for deterministic systems can be applied towards studying the convergence behavior of stochastic dynamical systems in the Wasserstein metric. In particular, we consider the case of Ito…
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…
In this work the high pressure region of the phase diagram of water has been studied by computer simulation by using the TIP4P/2005 model of water. Free energy calculations were performed for ices VII and VIII and for the fluid phase to…