Related papers: Liquid heat capacity in the approach from the soli…
The isothermal compressibility of water is essential to understand its anomalous properties. We compute it by ab initio molecular dynamics simulations of 200 molecules at five densities, using two different van der Waals density…
Ensuring a satisfactory statistical convergence of anharmonic thermodynamic properties requires sampling of many atomic configurations, however the methods to obtain those necessarily produce correlated samples, thereby reducing the…
Generalized Rosenfeld-Tarazona scaling predicts the power-law dependence of the excess heat capacity of simple liquids on temperature. The two-phase model treats a liquid as a superposition of gas- and solid-like components whose relative…
Despite decades of intense study, the mechanisms underlying the extraordinary dynamics of supercooled liquids as they approach the glass transition remain, at best, mis-characterized, and at worst, misunderstood. A long standing endeavor is…
We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with…
Recent research shows that liquids and dense supercritical fluids support high frequency shear waves. Here, we proposed a general heat capacity model of supercritical fluids using the latest theoretical findings (the liquid phonon theory).…
The temperature dependence of the dielectric permittivity is taken into account to study the energy change in a capacitor that follows a cycle between a cold and a hot thermal reservoirs. There is a net energy gain in the process that, in…
Using the stochastic thermodynamics, we determine the entropy production and the dynamic heat capacity of systems subject to a sinusoidally time dependent temperature, in which case the systems are permanently out of thermodynamic…
The equation of state for dense fluids has been derived within the framework of the Sutherland and Katz potential models. The equation quantitatively agrees with experimental data on the isothermal compression of water under extrapolation…
We present the full thermodynamics of a fluid confined by an arbitrary external potential based on the virial expansion of the grand potential. The fluid may be classical or quantum and it is assumed that interatomic interactions are…
Established heat engines in quantum regime can be modeled with various quantum systems as working substances. For example, in the non-relativistic case, we can model the heat engine using infinite potential well as a working substance to…
We propose an approach to calculate the anharmonic part of the volumetric-strain and temperature dependent free energy of a crystal. The method strikes an effective balance between accuracy and computational efficiency, showing a $\times10$…
We introduce a new computationally efficient and accurate classical density-functional theory for water and apply it to hydration of hard spheres and inert gas atoms. We find good agreement with molecular dynamics simulations for the…
By combining accurate liquid-vapor coexistence and heat-capacity data, we have unambiguously separated two non-analytical contributions of liquid-gas asymmetry in fluid criticality and proved the validity of "complete scaling" [Fisher et…
A generally relativistic theory of thermodynamics is developed, based on four main physical principles: heat is a local form of energy, therefore described by a thermal energy tensor; conservation of mass, equivalent to conservation of…
The atomic movement induced on melting has to overcome a viscous drag resistance. It is suggested that the latent heat of fusion supplies the required energy for this physical process. The viscosity model introduced here allows computation…
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher…
We discuss the non-equilibrium critical phenomena in liquids, and the models for these phenomena based on local equilibrium and extended scaling assumptions. Special situations are proposed for experimental tests of the theory.…
It is shown that a hot relativistic fluid could be viewed as a collection of self-interacting quantum objects. They obey a nonlinear equation which is a modification of the quantum equation obeyed by elementary constituents of the fluid. A…
We study the static and dynamic properties of liquid silica over a wide range of temperature T and density using computer simulations. The results reveal a change in the potential energy landscape as T decreases that underlies a transition…