Related papers: An improved model for the transit entropy of monat…
A transition matrix can be constructed through the partial contraction of two given quantum states. We analyze and compare four different definitions of entropy for transition matrices, including (modified) pseudo entropy, SVD entropy, and…
A vibrational model of heat transfer in simple liquids with soft pairwise interatomic interactions is discussed. A general expression is derived, which involves an averaging over the liquid collective mode excitation spectrum. The model is…
Internal energy, enthalpy and entropy are the key quantities to study thermodynamic properties of the moist atmosphere, because they correspond to the First (internal energy and enthalpy) and Second (entropy) Laws of thermodynamics. The aim…
In steady-state non-isentropic flows of perfect fluids there is always thermodynamic generation of vorticity when the difference between the product of the temperature with the gradient of the entropy and the gradient of total enthalpy is…
The mode-coupling theory (MCT) of the glass transition ranks among the most successful first-principles kinetic theories to describe glassy dynamics. However, MCT does not fully account for crucial aspects of the dynamics near the glass…
A fluid in the NVT ensemble at T less than the critical temperature T_c and rho = N/V somewhat in excess of rho_coex (density of the saturated gas in the gas-liquid transition) is considered. For V->infinity, a macroscopic liquid droplet…
The multivariable theory of nucleation [J. Chem. Phys. 124, 124512 (2006)] is applied to the problem of vapor bubbles formation in pure liquids. The presented self-consistent macroscopic theory of this process employs thermodynamics…
For over 30 years, mode-coupling theory (MCT) has been the de facto theoretic description of dense fluids and the liquid-glass transition. MCT, however, is limited by its ad hoc construction and lacks a mechanism to institute corrections.…
In 2007, Ye \& Zhang introduced a version of local topological entropy. Since their entropy function is, as we show under mild conditions, constant for topologically transitive dynamical systems, we propose to adjust the notion in a way…
Numerical solutions of the Enskog-Vlasov (EV) equation are used to determine the velocity distribution function of atoms spontaneously evaporating into near-vacuum conditions. It is found that an accurate approximation is provided by a…
We generalize a recently introduced formulation of relativistic spinful and vortical fluid to relativistic magnetohydrodynamics (MHD). We refer to it as the "Spinful-Vortical MHD" (SVMHD). The aim is to scrutinize the interplay between the…
A molecular dynamics study of a two dimensional system of particles interacting through a Lennard-Jones pairwise potential is performed at fixed temperature and vanishing external pressure. As the temperature is increased, a solid-to-liquid…
It is well-recognized that granular media under rapid flow conditions can be modeled as a gas of hard spheres with inelastic collisions. At moderate densities, a fundamental basis for the determination of the granular hydrodynamics is…
The second law of thermodynamics posits that in closed macroscopic systems the rate of entropy production must be positive. However, small systems can exhibit negative entropy production over short timescales, seemingly in contradiction…
We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two phase thermodynamic (2PT) model based on a decomposition of the velocity autocorrelation function into…
In this work, the memory equation approach is applied for theoretical study of dynamics of polar molecular liquids described by the interaction site model. The study includes the temperature-density(pressure) dependence of the translational…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
We derive equations for the mean entropy and the mean internal energy in the low-Mach-number temperature stratified turbulence (i.e., for turbulent convection or stably stratified turbulence), and show that turbulent flux of entropy is…
Using molecular simulation, we study the nucleation of liquid droplets from binary mixtures and determine the free energy of nucleation along entropic pathways. To this aim, we develop the $\mu_1 \mu_2 VT-S$ method, based on the…
Thermal activation of dislocations is critical for predicting the mechanical response of materials under common experimental conditions. According to transition state theory (TST), the rate for the system to overcome free energy barriers…