Related papers: Computing the Absolute Gibbs Free Energy in Atomis…
On the example of a particular problem, the theory of vacancies, a new form of kinetic equations symmetrically incorporation the internal and free energies has been derived. The dynamical nature of irreversible phenomena at formation and…
We study the Gibbs equilibrium of a classical 2D Coulomb gas in the determinantal case = 2. The external potential is the sum of a quadratic term and the potential generated by individual charges pinned in several extended groups. This…
This paper deals with stationary Gibbsian point processes on the plane with an interaction that depends on the tiles of the Delaunay triangulation of points via a bounded triangle potential. It is shown that the class of these Gibbs…
Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…
There has been a long debate on the stable phase of iron under the Earth's inner core conditions. Because of the solid-liquid coexistence at the inner core boundary, the thermodynamic stability of solid phases directly relates to their…
We present an example counter to the widely-accepted concept on equilibrium states that "Any thermodynamic equilibrium state of two component systems is determined by specifying 4 thermodynamic variables that include at least 1 extensive…
Small systems consisting of a few particles are increasingly technologically relevant. In such systems, an intense debate in microcanonical statistical mechanics has been about the correctness of Boltzmann's surface entropy versus Gibbs'…
We investigate work extraction from integrable quantum systems under unitary operations. As a model system, we consider non-interacting fermions in one dimension. Thanks to its integrability, this system does not thermalize after a…
In this study, variations with respect to temperature of the increments of enthalpy and Gibbs energy, arising in the dissolution of proteins in water, have been investigated by the methods of statistical thermodynamics. In this formalism,…
The hard sphere crystal-liquid interfacial free energy, ($\gamma_{\rm cl}$), is determined from molecular dynamics simulations using a novel thermodynamic integration (TI) scheme. The advantage of this TI scheme compared to previous methods…
Gibbs-preserving operations have been studied as one of the standard free processes in quantum thermodynamics. Although they admit a simple mathematical structure, their operational significance has been unclear due to the potential hidden…
An analytic method for deriving the free energy of a three-dimensional Ising-like system near the critical point in a homogeneous external field is developed in the $\rho^6$ model approximation. The mathematical description proposed for…
We examine the thermodynamics of a regular charged black hole (RCB) added with corrections due to massive gravity and thermal fluctuations at quantum level. We then derive the expressions for all the relevant thermodynamic quantities such…
A convenient model for estimating the total entropy ({\Sigma}Si) of atmospheric gases based on physical action is proposed. This realistic approach is fully consistent with statistical mechanics, but uses the properties of translational,…
Simulations are increasingly employing explicit reservoirs - internal, finite regions - to drive electronic or particle transport. This naturally occurs in simulations of transport via ultracold atomic gases. Whether the simulation is…
By solving the exact master equation of open quantum systems, we formulate the quantum thermodynamics from weak to strong couplings. The open quantum systems exchange matters, energies and information with their reservoirs through quantum…
The statistical mechanics of Gibbs is a juxtaposition of subjective, probabilistic ideas on the one hand and objective, mechanical ideas on the other. In this paper, we follow the path set out by Jaynes, including elements added…
Kinetic proofreading mechanisms explain the extraordinary accuracy observed in central biological events in terms of the enhanced specificity of substrate selection networks under a nonequilibrium environment. The nonequilibrium steady…
Within the framework of density functional theory (DFT), the total energy of crystal structures is calculated at zero temperature. Herein, we briefly discuss the DFT-based lattice-dynamics approach for computing crystal free energy, the…
Computing vibrational free energies ($F_{vib}$) and entropies ($S_{vib}$) has posed a long standing challenge to the high-throughput ab initio investigation of finite temperature properties of solids. Here we use machine-learning techniques…