Catalytic Thermodynamics of Nanocluster Adsorbates from Informational Statistical Mechanics

Schrödinger link between nonequilibrium thermodynamics and Fisher information.

It is known that equilibrium thermodynamics can be deduced from a constrained Fisher information extemizing process. We show here that, more generally, both nonequilibrium and equilibrium thermodynamics can be obtained from such a Fisher treatment. Equilibrium thermodynamics corresponds to the ground-state solution, and nonequilibrium thermodynamics corresponds to excited-state solutions, of a ...

On Entropy Production in Informational Statistical Thermodynamics

We consider the question of the existence of a generalized H-theorem in the context of the variational method in the information-theoretical approach that generates the nonequilibrium statistical operator formalism. After brie y reviewing how the latter provides mechano-statistical foundations for phenomenological irreversible thermodynamics, the socalled Informational Statistical Thermodynamic...

The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics.

The turnover frequency of the catalytic oxidation of CO at RuO2(110) was calculated as a function of temperature and partial pressures using ab initio statistical mechanics. The underlying energetics of the gas-phase molecules, dissociation, adsorption, surface diffusion, surface chemical reactions, and desorption were obtained by all-electron density-functional theory. The resulting CO2 format...

Status of the Fundamental Laws of Thermodynamics

We describe recent progress towards deriving the Fundamental Laws of thermodynamics (the 0, 1, and 2 Law) from nonequilibrium quantum statistical mechanics in simple, yet physically relevant models. Along the way, we clarify some basic thermodynamic notions and discuss various reversible and irreversible thermodynamic processes from the point of view of quantum statistical mechanics.

Thermodynamics of hydrogen vacancies in MgH2 from first-principles calculations and grand-canonical statistical mechanics