Related papers: Configurational entropy of hydrogen-disordered ice…
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…
Comparison of the thermodynamic entropy with Boltzmann's principle shows that under conditions of constant volume the total number of arrangements in simple thermodynamic systems with temperature-independent heat capacities is TC/k. A…
We use electron momentum density in ice as a tool to quantify order-disorder transitions by comparing Compton profiles differences of ice VI, VII, VIII and XII with respect to ice Ih. Quantitative agreement is found between theory and…
Entropic contributions to the stability of solids are very well understood and the mixing entropy has been used for forming various solids, for instance such as inverse spinels. A particular development was related to high entropy alloys in…
Recent theoretical advances show that the temperature of a system in equilibriumcan be measured from static snapshots of its constituents' instantaneous configurations, withoutregard to their dynamics. We report the first measurements of…
The phase diagram of ice is studied by a quasi-harmonic approximation. The free energy of all experimentally known ice phases has been calculated with the flexible q-TIP4P/F model of water. The only exception is the high pressure ice X, in…
High-entropy spinel oxides provide an excellent platform for investigating entropy-stabilized correlated systems with strong configurational disorder. In this work, we systematically study the temperature evolution of the structural and…
This work presents a simple model for describing the interstitials behavior in solid solutions enlarging the current random interstitial atoms paradigm. A general and parameter-free analytical expression to compute the configurational…
The selection of an equilibrium state by maximising the entropy of a system, subject to certain constraints, is often powerfully motivated as an exercise in logical inference, a procedure where conclusions are reached on the basis of…
Since the problem of the residual entropy of square ice was exactly solved, exact solutions for two-dimensional realistic ice models have been of interest. In this paper, we study the exact residual entropy of ice hexagonal monolayer in two…
On the basis of a model system of pillars built of unit cubes, a two-component entropic measure for the multiscale analysis of spatio-compositional inhomogeneity is proposed. It quantifies the statistical dissimilarity per cell of the…
Configurational entropy has been revealed as a reliable method for constraining some parameters of a given model [Phys. Rev. D \textbf{92} (2015) 126005, Eur. Phys. J. C \textbf{76} (2016) 100]. In this letter we calculate the…
Classical hard spheres crystallize at equilibrium at high enough density. Crystals made up of stackings of 2-dimensional hexagonal close-packed layers (e.g. fcc, hcp, etc.) differ in entropy by only about $10^{-3}k_B$ per sphere (all…
The D2O ice VI to ice XV hydrogen ordering phase transition at ambient pressure is investigated in detail with neutron diffraction. The lattice constants are found to be sensitive indicators for hydrogen ordering. The a and b lattice…
Based on neutron wide-angle diffraction and small-angle neutron scattering experiments, we show that there is a correlation between the preparational conditions of amorphous ice structures, their microscopic structural properties, the…
When we consider charged AdS black holes in higher dimensional spacetime and a molecule number density along coexistence curves is numerically extended to higher dimensional cases. It is found that a number density difference of a small and…
Configurationally disordered crystalline boron carbide, B$_{4}$C, is studied using first-principles calculations. We investigate both dilute and high concentrations of carbon-boron substitutional defects. For the latter purpose, we suggest…
A calculation of the entropy of static, electrically charged, black holes with spherical, toroidal, and hyperbolic compact and oriented horizons, in D spacetime dimensions, is performed. These black holes live in an anti-de Sitter…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…
We present a computational framework for characterizing the molecular self-organization of cocoa butter (Theobroma cacao) during dark chocolate tempering through the lens of Topological Data Analysis (TDA). A physics-inspired particle…