Related papers: Reconstructing Equilibrium Entropy and Enthalpy Pr…
We report microscopic calculations of free energies and entropies for intramolecular electron transfer reactions. The calculation algorithm combines the atomistic geometry and charge distribution of a molecular solute obtained from quantum…
We use guiding principles from nonequilibrium thermodynamics to develop an admissible set of 13 moment equations for rarefied gas flows. The main benefits of our thermodynamic approach are an explicit entropy expression fulfilling an $H$…
Stochastic thermodynamics provides the framework to analyze thermodynamic laws and quantities along individual trajectories of small but fully observable systems. If the observable level fails to capture all relevant degrees of freedom,…
We develop a fluctuation framework to quantify the free energy difference between two equilibrium states connected by nonequilibrium processes under arbitrary dynamics and system-environment coupling. For an open system described by the…
We address the problem of constructing accurate mathematical models of the dynamics of complex systems projected on a collective variable. To this aim we introduce a conceptually simple yet effective algorithm for estimating the parameters…
We derive a functional for the entropy contributed by any microscopic degrees of freedom as arising from their measurable pair correlations. Applicable both in and out of equilibrium, this functional yields the maximum entropy which a…
We show that odd order R\'enyi entropies $S^{(2q+1)}$ of a system of interacting scalar fields can be calculated as the free energy of $2q+1$ replicas of the system with additional quadratic inter-replica couplings in the subsystem at the…
We investigate the impact of an external pressure on the structure of self-gravitating polytropes for axially symmetric ellipsoids and rings. The confinement of the fluid by photons is accounted for through a boundary condition on the…
The continuum-scale electrokinetic porous-media flow and excess charge redistribution equations are uncoupled using eigenvalue decomposition. The uncoupling results in a pair of independent diffusion equations for "intermediate" potentials…
In this work, we study the nonequilibrium statistical properties of the relaxation dynamics of a nanoparticle trapped in a harmonic potential. We report an exact time-dependent analytical solution to the Langevin dynamics that arises from…
Entropy in nonequilibrium statistical mechanics is investigated theoretically so as to extend the well-established equilibrium framework to open nonequilibrium systems. We first derive a microscopic expression of nonequilibrium entropy for…
Simple example: During the sudden expansion of an isolated ideal gas from a small volume V_0 into a larger one V_1, the entropy changes by Delta S= N ln(V_1/V_0)=-beta Delta F>0 but no work W is produced nor absorbed. Consequently,…
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 non-equilibrium quantum dynamics of the single-component scalar field theory in 1+1 space-time dimensions on the basis of the Kadanoff-Baym equation including the next-to-leading-order (NLO) skeleton diagrams. As an extension of…
In this paper we present a self-contained macroscopic description of diffusive systems interacting with boundary reservoirs and under the action of external fields. The approach is based on simple postulates which are suggested by a wide…
We compute the low-temperature configurational entropy of a two-dimensional supercooled liquid. Our method, based on a higher-dimensional version of the Grassberger--Procaccia algorithm, can be implemented in a manner that is entirely…
A fluctuating interfacial profile in one dimension is studied via Langevin simulations of the Edwards-Wilkinson equation with non-conserved noise and the Mullins-Herring equation with conserved noise. The profile is subject to either…
Activation/deactivation by inelastic collisions have been extensively studied at unimolecular reactions in gas phase where they are crucial for equilibration. As equilibration means an increase of entropy, the mechanism can also be…
Firstly the fluctuation theorems (FT) for expended work in a driven nonequilibrium system, isolated or thermostatted, together with the ensuing Jarzynski work-energy (W-E) relationships, will be discussed and reobtained. Secondly, the…
Entanglement entropy is one of the most prominent measures in quantum physics. We show that it has an interesting ergotropic interpretation in terms of unitarily extracted work. It determines how much energy one can extract from a source of…