Related papers: On Boltzmann Averaging in Ab Initio Thermodynamics
Using ab initio thermodynamics, the stability of a wide range of hydrocarbon adsorbates under various chemical vapor deposition (CVD) conditions (temperature, methane and hydrogen pressures) used in experimental graphene growth protocols at…
A system is glassy when the observation time is much smaller than the equilibration time. A unifying thermodynamic picture of the glassy state is presented. Slow configurational modes are in quasi-equilibrium at an effective temperature. It…
An analytical method to compute thermodynamic properties of a given Hamiltonian system is proposed. This method combines ideas of both dynamical systems and ensemble approaches to thermodynamics, providing de facto a possible alternative to…
Granular and nanoscale materials containing a relatively small number of constituents have been studied to discover how their properties differ from their macroscopic counterparts. These studies are designed to test how far the known…
Thermodynamics and information have intricate inter-relations. The justification of the fact that information is physical, is done by inter-linking information and thermodynamics - through Landauer's principle. This modern approach towards…
We propose a kinetic framework for single-component non-ideal isothermal flows. Starting from a kinetic model for a non-ideal fluid, we show that under conventional scaling the Navier-Stokes equations with a non-ideal equation of state are…
We will study a class of system composed of interacting unicyclic machines placed in contact with a hot and cold thermal baths subjected to a non-conservative driving worksource. Despite their simplicity, these models showcase an intricate…
A generalized entropy arising in the context of superstatistics is obtained for an ideal gas. The curvature scalar associated to the thermodynamic space generated by this modified entropy is calculated using two formalisms of the geometric…
Some features of hydro- and thermodynamics, as applied to atmospheres and to stellar structures, are puzzling: 1. The suggestion, first made by Laplace, that our atmosphere has an adiabatic temperature distribution, is confirmed for the…
We present a general computational scheme based on molecular dynamics (m.d.) simulation for calculating the chemical potential of adsorbed molecules in thermal equilibrium on the surface of a material. The scheme is based on the calculation…
A novel geometric formalism for statistical estimation is applied here to the canonical distribution of classical statistical mechanics. In this scheme thermodynamic states, or equivalently, statistical mechanical states, can be…
We present a numerical study of the dynamics of a non-ideal fluid subject to a density-dependent pseudo-potential characterized by a hierarchy of nested attractive and repulsive interactions. It is shown that above a critical threshold of…
Equilibrium structures determine material properties and biochemical functions. We propose to machine learn phase-space averages, conventionally obtained by {\em ab initio} or force-field based molecular dynamics (MD) or Monte Carlo…
We have considered a model of a small finite system with internal particles and surface degrees of freedom. All the main statistical distributions were explicitly obtained, on a pre thermodynamic limit basis. The concept of temperature or…
In this article, we propose a generalized non-equilibrium chemical kinetics model from \textit{ab initio} simulation data obtained using accurate potential energy surfaces developed recently for the purpose of studying high-temperature air…
The limit of small entropy production is reached in relaxing systems long after preparation, and in stationary driven systems in the limit of small driving power. Surprisingly, for extended systems this limit is not in general the…
Based on a recently introduced analytical strategy [Hollingshead et al., J. Chem. Phys. 139, 161102 (2013)], we present a web applet that can quickly and semi-quantitatively estimate the equilibrium radial distribution function and related…
People are well aware that, inherently, certain small-scale nonchaotic particle movements are not governed by thermodynamics. Usually, such phenomena are studied by kinetic theory and their energy properties are considered "trivial". In…
The problem of the insensitivity of the macroscopic behavior of any thermodynamical system to partitioning generates a bias between the reproducibility of its macroscopic behavior viewed as the simplest form of causality and its long-term…
Present study explores the capability of the pseudopotential-based thermal lattice Boltzmann (LB) model in emulating the underlying thermohydrodynamics of flow boiling in a narrow fluidic channel. In contrary to the conventional…