Related papers: Diffusion-entropy scaling across dimensions
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…
Unlike crystalline solids or ideal gases, transport properties remain difficult to describe from a microscopic point of view in liquids, whose dynamics result from complex energetic and entropic contributions at the atomic scale. Two…
We formulate a scaling theory for the long-time diffusive motion in a space occluded by a high density of moving obstacles in dimensions 1, 2 and 3. Our tracers diffuse anomalously over many decades in time, before reaching a diffusive…
We consider the R\'{e}nyi entanglement entropy of bosonic Luttinger liquids under a particle bipartition and demonstrate that the leading order finite-size scaling is logarithmic in the system size with a prefactor equal to the inverse…
Supercooled liquids are characterized by relaxation times that increase dramatically by cooling or compression. Many liquids have been shown to obey power-law density scaling, according to which the relaxation time is a function of density…
The crucial problem for better understanding the nature of glass transition and related relaxation phenomena is to find proper interrelations between molecular dynamics and thermodynamics of viscous systems. To gain this aim the recently…
Liquid water is fundamentally important, and its accurate computer simulation has been the driving force for myriad methodological developments. Ab initio molecular dynamics with forces obtained from density functional theory (DFT) is now a…
We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013)]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their…
The fundamental information-theoretic measures (the R\'enyi $R_{p}[\rho]$ and Tsallis $T_{p}[\rho]$ entropies, $p>0$) of the highly-excited (Rydberg) quantum states of the $D$-dimensional ($D>1$) hydrogenic systems, which include the…
The effect of the applied trajectory length on the convergence of the static dielectric constant and the self-diffusion coefficient were examined for the SPC/E water model in the NVT ensemble with different system size at 293 K. Very long…
We have performed non-equilibrium dynamics simulations of a binary Lennard-Jones mixture in which an external force is applied on a single tagged particle. For the diffusive properties of this particle parallel to the force superdiffusive…
This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NVT ensemble.…
We calculate the configurational entropy S_conf for the SPC/E model of water for state points covering a large region of the (T,rho) plane. We find that (i) the (T,rho) dependence of S_conf correlates with the diffusion constant and (ii)…
Polydisperse fluids are encountered everywhere in biological and industrial processes. These fluids naturally show a rich phenomenology exhibiting fractionation and shifts in critical point and freezing temperatures. Here, we study the…
The mechanism of diffusion in supercooled liquids is investigated from the potential energy landscape point of view, with emphasis on the crossover from high- to low-T dynamics. Molecular dynamics simulations with a time dependent mapping…
Self-diffusion and radial distribution functions are studied in a strongly confined Lennard-Jones fluid. Surprisingly, in the solid-liquid phase transition region, where the system exhibits dynamic coexistence, the self-diffusion constants…
Relating thermodynamic and kinetic properties is a conceptual challenge with many practical benefits. Here, based on first principles, we derive a rigorous inequality relating the entropy and the dynamic propagator of particle…
We review some exact results for the motion of a tagged particle in simple models. Then, we study the density dependence of the self diffusion coefficient, $D_N(\rho)$, in lattice systems with simple symmetric exclusion in which the…
In this letter, we present the unified paradigm on entropy-ruled Einstein diffusion-mobility relation ({\mu}/D ratio) for all dimensional systems (1D, 2D and 3D) of molecules and materials. The different dimension-associated fractional…
We investigate finite-size effects on diffusion in confined fluids using molecular dynamics simulations and hydrodynamic calculations. Specifically, we consider a Lennard-Jones fluid in slit pores without slip at the interface and show that…