Related papers: Universal Scaling of Pair-Excess Entropy and Diffu…
The entropy of strongly coupled Yukawa fluids is discussed from several perspectives. First, it is demonstrated that a vibrational paradigm of atomic dynamics in dense fluids can be used to obtain a simple and accurate estimate of the…
The two-body (pair) contribution to the entropy of two-dimensional Yukawa systems is calculated and analyzed. It is demonstrated that in the vicinity of the fluid-solid (freezing) phase transition the pair entropy exhibits an abrupt jump in…
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…
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),…
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…
We report an ab initio study of structural and dynamic properties of liquid copper as a function of temperature. In particular, we have evaluated the temperature dependence of the self-diffusion coefficient from the velocity autocorrelation…
The properties of liquid water are known to change drastically in confined geometries. A most interesting and intriguing phenomenon is that the diffusion of water is found to be strongly enhanced by the proximity of a hydrophobic confining…
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…
Predicting transport from equilibrium structure is a challenging problem in liquid state physics. Here we probe a glass forming liquid composed of self-propelled "active" particles and show that increasing the duration of self-propulsion…
Because of the negative inclination of the solid-liquid phase separation line in water, ice Ih melts on compression. On further increase in pressure the liquid water transforms into a high density metastable glassy state, characterized by a…
We report a molecular dynamics simulation investigating the dynamics of a simple liquid in the proximity to a non-interacting smooth confining wall. A strong enhancement of the liquid diffusion is observed within the layers adjacent to the…
There have recently been many predictions of "superdiffusion" in two-dimensional strongly coupled Yukawa systems, both by computer simulations and in dusty plasma experiments, with substantially varying diffusion exponents. Here we show…
We introduce and validate a finite-size two-body excess entropy integral equation. By using analytical arguments and computer simulations of prototypical simple liquids, we show that the excess entropy $s_2$ exhibits a finite-size scaling…
The emergence and vanishing of superdiffusion in quasi-two-dimensional Yukawa systems are investigated by molecular dynamics simulations. Using both the asymptotic behaviour of the mean-squared displacement of the particles and the…
Molecular dynamics simulations of water, liquid beryllium fluoride and silica melt are used to study the accuracy with which the entropy of ionic and molecular liquids can be estimated from atom-atom radial distribution function data. All…
A concise overview of the vibrational model of heat transfer in simple fluids with soft pairwise interactions is presented. The model is applied to evaluate the thermal conductivity coefficient of the strongly coupled Yukawa fluid, which…
Supercooled water exhibits a breakdown of the Stokes-Einstein relation between the diffusion constant $D$ and the alpha relaxation time $\tau_{\alpha}$. For water simulated with the TIP5P and ST2 potentials, we find that the temperature of…
The existence of coefficients for diffusion, viscosity and thermal conductivity is examined for two-dimensional (2D) liquids. Equilibrium molecular dynamics simulations are performed using a Yukawa potential, and the long-time behavior of…
We explore the relationship between a machine-learned structural quantity (softness) and excess entropy in simulations of supercooled liquids. Excess entropy is known to scale well the dynamical properties of liquids, but this…
Although an intimate relation between entropy and diffusion has been advocated for many years and even seems to have been verified in theory and experiments, a quantitatively reliable study, and any derivation of an algebraic relation…