Related papers: On Boltzmann Averaging in Ab Initio Thermodynamics

Atomic structures and adatom geometries of surfaces encode information about the thermodynamics and kinetics of the processes that lead to their formation, and which can be captured by a generative physical model. Here we develop a workflow…

Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach, relying on the strongly constrained and appropriately…

We propose a self-consistent model taking into account variations in adsorption properties of the adsorbent surface in the process of adsorption--desorption of molecules of gas on it. We introduce a dimensionless coupling parameter that…

We consider the spatially inhomogeneous Boltzmann equation for inelastic hard-spheres, with constant restitution coefficient $\alpha\in(0,1)$, under the thermalization induced by a host medium with a fixed Maxwellian distribution and any…

We study the single-particle distributions of three-dimensional hard sphere gas described by the Boltzmann equation. We focus on the steady homogeneous isotropic solutions in thermodynamically open conditions, i.e. in the presence of…

Traditionally, phase transitions are defined in the thermodynamic limit only. We propose a new formulation of equilibrium thermo-dynamics that is based entirely on mechanics and reflects just the {\em geometry and topology} of the N-body…

We derive minimal discrete models of the Boltzmann equation consistent with equilibrium thermodynamics, and which recover correct hydrodynamics in arbitrary dimensions. A simple analytical procedure of constructing the equilibrium for the…

The statistical mechanical description of small systems staying in thermal equilibrium with an environment can be achieved by means of the Hamiltonian of mean force. In contrast to the reduced density matrix of an open quantum system, or…

We discuss a Statistical Mechanics approach in the manner of Edwards to the ``inherent states'' (defined as the stable configurations in the potential energy landscape) of glassy systems and granular materials. We show that at stationarity…

Nonequilibrium thermodynamics has shown its applicability in a wide variety of different situations pertaining to fields such as physics, chemistry, biology, and engineering. As successful as it is, however, its current formulation…

This work is an attempt to give a brief overview of the implementation of the statistical ther- modynamics to hadronic matter. The possibility to use the hydrodynamic approach for developing the physical model of the formation of exotic…

The applicability of stochastic differential equations to thermodynamics is considered and a new form, different from the classical Ito and Stratonovich forms, is introduced. It is shown that the new presentation is more appropriate for the…

We develop a systematic effective field theory of hydrodynamics for many-body systems on the lattice with global continuous non-Abelian symmetries. Models with continuous non-Abelian symmetries are ubiquitous in physics, arising in diverse…

We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio Quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body…

We present a new model of warm dense matter that represents an intermediate approach between the relative simplicity of ''one-ion'' average atom models and the more realistic but computationally expensive ab initio simulation methods.…

The understanding of the fundamental properties of the climate system has long benefitted from the use of simple numerical models able to parsimoniously represent the essential ingredients of its processes. Here we introduce a new model for…

We consider compressible fluid flow on an evolving surface with a piecewise Lipschitz-continuous boundary from an energetic point of view. We employ both an energetic variational approach and the first law of thermodynamics to make a…

We present high resolution numerical simulations of convection in multiphase flows (boiling) using a novel algorithm based on a Lattice Boltzmann method. We first validate the thermodynamical and kinematical properties of the algorithm.…

It has been shown recently that Bose Gase with weak pair (enough well) interaction is non ergodic system. But Bose Gase with weak pair interaction is so general system that it is evident that the majority of statistical mechanics systems…

Thermodynamics makes definite predictions about the thermal behavior of macroscopic systems in and out of equilibrium. Statistical mechanics aims to derive this behavior from the dynamics and statistics of the atoms and molecules making up…