Related papers: On Boltzmann Averaging in Ab Initio Thermodynamics
A few decades after Hill's work on nano-thermodynamics, the development of a thermodynamic framework, to account consistently for the fluctuations of small systems due to their interactions with the surrounding environment, is still…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
Controlling the water contact angle on a surface is important for regulating its wettability in industrial applications, which involves developing ab initio prediction scheme of accurately predicting the angle. The scheme requires…
We propose a new formulation of the fluctuating lattice Boltzmann equation that is consistent with both equilibrium statististical mechanics and fluctuating hydrodynamics. The formalism is based on a generalized lattice-gas model, with each…
Boltzmann's principle is used to select the "most probable" realization (macrostate) of an isolated or closed thermodynamic system, containing a small number of particles ($N \llsp \infty$), for both classical and quantum statistics. The…
Lattice Boltzmann simulations have been very successful in simulating liquid-gas and other multi-phase fluid systems. However, the underlying second order analysis of the equation of motion has long been known to be insufficient to…
Two approaches to describe the thermodynamics of a subsystem that interacts with a thermal bath are considered. Within the first approach, the mean system energy $E_{S}$ is identified with the expectation value of the system Hamiltonian,…
The problem of energy conservation in the lattice Boltzmann method is solved. A novel model with energy conservation is derived from Boltzmann's kinetic theory. It is demonstrated that the full thermo-hydrodynamics pertinent to the…
We develop a thermodynamic framework for modeling innovation adoption and abandonment dynamics using statistical mechanics. Starting from a mathematical model for an adoption distribution that fits empirically obtained date, we construct a…
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…
Using normalizing flows and reweighting, Boltzmann Generators enable equilibrium sampling from a Boltzmann distribution, defined by an energy function and thermodynamic state. In this work, we introduce Thermodynamic Interpolation (TI),…
Motivated by the computation of scattering amplitudes at strong coupling, we consider minimal area surfaces in AdS_5 which end on a null polygonal contour at the boundary. We map the classical problem of finding the surface into an SU(4)…
Exact and approximate expressions for thermodynamic characteristics of heated matter, which consists of particles with finite mass-widths, are constructed. They are expressed in terms of Fermi/Bose distributions and spectral functions,…
In the present work we investigate a new statistical ensemble, which seems logical to be entitled the open one, for the case of a one-component system of ordinary particles. Its peculiarity is in complementing the consideration of a system…
The adsorption behavior of ions at liquid-vapor interfaces exhibits several unexpected yet generic features. In particular, energy and entropy are both minimum when the solute resides near the surface, for a variety of ions in a range of…
We describe in detail a recently proposed lattice-Boltzmann model for simulating flows with multiple phases and components. In particular, the focus is on the modeling of one-component fluid systems which obey non-ideal gas equations of…
An ensemble of classical subsystems interacting with surrounding particles has been considered. In general case, a phase volume of the subsystems ensemble was shown to be a function of time. The evolutional equations of the ensemble are…
We study a particle immersed in a heat bath, in the presence of an external force which decays at least as rapidly as $1/x$, for example a particle interacting with a surface through a Lennard-Jones or a logarithmic potential. As time…
Homogeneous Boltzmann-type equations are an established tool for modelling interacting multi-agent systems in sociophysics by means of the principles of statistical mechanics and kinetic theory. A customary implicit assumption is that…
We investigate the overdamped stochastic dynamics of a particle in an asymptotically flat external potential field, in contact with a thermal bath. For an infinite system size, the particles may escape the force field and diffuse freely at…