Related papers: An improved model for the transit entropy of monat…
In this article, we study a thermodynamically consistent thermo-visco-elastic model describing the balance of internal energy in a heat-conducting inelastic body. In the considered problem, the temperature dependence appears in both the…
This work presents a general unifying theoretical framework for quantum non-equilibrium systems. It is based on a re-statement of the dynamical problem as one of inferring the distribution of collision events that move a system toward…
Traditionally the Nernst and Ettingshausen effects in the vortex liquid are described in terms of the "transport entropy" of vortices, S_d. According to current theories, the main contribution to S_d is originated from the electromagnetic…
The reversible metal-insulator transition in VO$_2$ at $T_\text{C} \approx 340$ K has been closely scrutinized yet its thermodynamic origin remains ambiguous. We discuss the origin of the transition entropy by calculating the electron and…
The effect of a temperature dependent bulk viscosity to entropy density ratio~($\zeta/s$) along with a constant shear viscosity to entropy density ratio~($\eta/s$) on the space time evolution of the fluid produced in high energy heavy ion…
A vibrational model of transport properties of dense fluids assumes that solid-like oscillations of atoms around their temporary equilibrium positions dominate the dynamical picture. The temporary equilibrium positions of atoms do not form…
Using the entropy $S$ as a reaction coordinate, we determine the free energy barrier associated with the formation of a liquid droplet from a supersaturated vapor for atomic and molecular fluids. For this purpose, we develop the $\mu VT-S$…
In a recently developed theory of the atomic motion in monatomic liquids, the motion is comprised of normal mode vibrations in any of the large number of equivalent random valleys, interspersed with nearly instantaneous transits which carry…
Accurate prediction of electron temperature ($T_{\rm e}$) is critical for non-equilibrium plasma applications ranging from hypersonic flight to plasma-assisted combustion. We recently proposed a thermodynamically consistent model for…
A molecular dynamics simulation is performed for a supercooled liquid of rigid diatomic molecules. The time-dependent self and collective density correlators of the molecular centers of mass are determined and compared with the predictions…
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…
The change of the vibrational energy within a molecule after collisions with another molecule plays an essential role in the evolution of molecular internal energy distributions, which is also the limiting process in the relaxation of the…
We explore several potential issues that have been raised over the years regarding the "entropic droplet" scenario of activated transport in liquids, due to Wolynes and coworkers, with the aim of clarifying the status of various…
In a recent study we have found that for a large number of systems the configuration entropy at pair level, $S_{c2}$, which is primarily determined by the structural information, vanishes at the mode coupling transition temperature $T_{c}$.…
The results of experimental measurements, molecular dynamics simulation, and theoretical calculations of the viscosity of a cobalt melt in a temperature range of $1400-2000$~K at a pressure $p=1.5$~bar corresponding to an overcooled melt at…
The multivariable theory of nucleation [N. V. Alekseechkin, J. Chem. Phys. 124, 124512 (2006)] is applied to the droplet nucleation in a supersaturated single-component vapor; the droplet volume V, temperature T, and volume change rate…
In simulations of aqueous systems it is common to freeze the bond vibration and angle bending modes in water to allow for a longer time-step $\delta t$ for integrating the equations of motion. Thus $\delta t = 2$ fs is often used in…
Collective motion over increasing length scales is a signature of the vitrification process of liquids. We demonstrate the emergence of distinct static and dynamic length scales probed near the free surface in fully equilibrated…
While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting "in silico" the solid solution forming ability of multi-component systems remains yet to be…
To describe vibrationally mediated configuration changes of adsorbates on surfaces we have developed a new theory to calculate both reaction rates and pathways. The method uses the T-matrix to describe excitations of vibrational states by…