Related papers: Generalized Rosenfeld scalings for tracer diffusiv…
Computer simulations are used to test whether a recently introduced generalization of Rosenfeld's excess-entropy scaling method for estimating transport coefficients in systems obeying molecular dynamics can be extended to predict long-time…
Diffusion-a measure of dynamics, and entropy-a measure of disorder in the system, are found to be intimately correlated in many systems, and the correlation is often strongly non-linear. We explore the origin of this complex dependence by…
Entropy scaling is a powerful technique that has been used for predicting transport properties of pure components over a wide range of states. However, modeling mixture diffusion coefficients by entropy scaling is an unresolved task. We…
A calculation of the transverse sound velocity as a function of excess entropy is presented for several simple fluids, including the Lennard-Jones, Yukawa, one-component plasma, inverse-power law (soft sphere) and hard sphere models. A…
This study uses a combination of stochastic optimization, statistical mechanical theory, and molecular simulation to test the extent to which the long-time dynamics of a single tracer particle can be enhanced by rationally modifying its…
We analyze the applicability of the Rosenfeld entropy scaling relations to the systems with the core-softened potentials demonstrating the water-like anomalies. It is shown that the validity of the of Rosenfeld scaling relation for the…
We show that the existence of the water-like anomalies in kinetic coefficients in the core-softened systems depends on the trajectory in $\rho-T$ plane along which the kinetic coefficients are calculated. In particular, it is shown that the…
A freezing density scaling of transport properties of the Lennard-Jones fluid is rationalized in terms of the Rosenfeld's excess entropy scaling and isomorph theory of Roskilde-simple systems. Then, it is demonstrated that the freezing…
Coarse-grained (CG) models facilitate an efficient exploration of complex systems by reducing the unnecessary degrees of freedom of the fine-grained (FG) system while recapitulating major structural correlations. Unlike structural…
This articles presents a simulation study of the applicability of the Rosenfeld entropy scaling to the systems which can not be approximated by effective hard spheres. Three systems are studied: Herzian spheres, Gauss Core Model and soft…
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…
This work investigates the link between residual entropy and viscosity based on wide-ranging, highly accurate experimental and simulation data. This link was originally postulated by Rosenfeld in 1977, and it is shown that this scaling…
The first paper of this series [J. Chem. Phys. 158, 034103 (2023)] demonstrated that excess entropy scaling holds for both fine-grained and corresponding coarse-grained (CG) systems. Despite its universality, a more exact determination of…
We investigate the diffusion of an intruder in a granular gas, with both components modeled as smooth hard spheres, both immersed in a low viscosity carrier fluid to form a particle-laden suspension. In this system, dissipative particle…
Macromolecular diffusion in strongly confined geometries and crowded environments is still to a large extent an open subject in soft matter physics and biology. In this paper, we employ large-scale Langevin dynamics simulations to…
Single-file diffusion refers to the motion in narrow channels of particles which cannot bypass each other. These strong correlations between particles lead to tracer subdiffusion, which has been observed in contexts as varied as transport…
We report molecular dynamics simulation results for two-component fluid mixtures of Gaussian-core particles, focusing on how tracer diffusivities and static pair correlations depend on temperature, particle concentration, and composition.…
According to excess-entropy scaling, dynamic properties of liquids like viscosity and diffusion coefficient are determined by the entropy. This link between dynamics and thermodynamics is increasingly studied and of interest also for…
Tracking of individual particle and studying their motion serves as a direct means to understand the dynamics in crowded and complex environments. In this study, the dynamics of tracer particles in the matrix of dense soft-colloidal…
Interacting particles diffusing in single-file is a fundamental model of transport in narrow channels where particles cannot bypass each other. An important result has been obtained by Kollmann [Phys. Rev. Lett. 90, 180602 (2003)] for the…