Do you want to publish a course? Click here

Essential equivalence of the GENERIC and Steepest Entropy Ascent models of dissipation for non-equilibrium thermodynamics

79   0   0.0 ( 0 )
 Added by Gian Paolo Beretta
 Publication date 2014
  fields Physics
and research's language is English




Ask ChatGPT about the research

By reformulating the Steepest-Entropy-Ascent (SEA) dynamical model for non-equilibrium thermodynamics in the mathematical language of Differential Geometry, we compare it with the primitive formulation of the GENERIC model and discuss the main technical differences of the two approaches. In both dynamical models the description of dissipation is of the entropy-gradient type. SEA focuses only onto the irreversible component of the time evolution, chooses a sub-Riemannian metric tensor as dissipative structure, and uses the local entropy density field as potential. GENERIC emphasizes the coupling between the reversible and irreversible components of the time evolution, chooses two compatible degenerate structures (Poisson and degenerate co-Riemannian), and uses the global energy and entropy functionals as potentials. As an illustration, we rewrite the known GENERIC formulation of the Boltzmann Equation in terms of the square-root of the distribution function adopted by the SEA formulation. We then provide a formal proof that in more general frameworks, whenever all degeneracies in the GENERIC framework are related to conservation laws, the SEA and GENERIC models of the irreversible component of the dynamics are essentially interchangeable, provided of course they assume the same kinematics. As part of the discussion, we note that equipping the dissipative structure of GENERIC with the Leibniz identity makes it automatically SEA on metric leaves.



rate research

Read More

A Potts model and the Replica Exchange Wang-Landau algorithm are used to construct an energy landscape for a crystalline solid containing surfaces and grain boundaries. The energy landscape is applied to an equation of motion from the steepest-entropy-ascent quantum thermodynamic (SEAQT) framework to explore the kinetics of three distinct kinds of microstructural evolution: polycrystalline sintering, precipitate coarsening, and grain growth. The steepest entropy ascent postulate predicts unique kinetic paths for these non-equilibrium processes without needing any detailed information about the underlying physical mechanisms of the processes. A method is also proposed for associating the kinetic path in state space to a set of smoothly evolving microstructural descriptors. The SEAQT-predicted kinetics agree well with available experimental kinetics for ZrO2 sintering, Al3Li precipitate coarsening, and grain growth in nanocrystalline Pd. The computational cost associated with calculating the energy landscape needed by the approach is comparable to a Monte Carlo simulation. However, the subsequent kinetic calculations from the SEAQT equation of motion are quite modest and save considerable computational resources by obviating the need for averaging multiple kinetic Monte Carlo runs.
We study a classical integrable (Neumann) model describing the motion of a particle on the sphere, subject to harmonic forces. We tackle the problem in the infinite dimensional limit by introducing a soft version in which the spherical constraint is imposed only on average over initial conditions. We show that the Generalized Gibbs Ensemble captures the long-time averages of the soft model. We reveal the full dynamic phase diagram with extended, quasi-condensed, coordinate-, and coordinate and momentum-condensed phases. The scaling properties of the fluctuations allow us to establish in which cases the strict and soft spherical constraints are equivalent, confirming the validity of the GGE hypothesis for the Neumann model on a large portion of the dynamic phase diagram.
231 - A. Sarracino , A. Vulpiani 2019
We review generalized Fluctuation-Dissipation Relations which are valid under general conditions even in ``non-standard systems, e.g. out of equilibrium and/or without a Hamiltonian structure. The response functions can be expressed in terms of suitable correlation functions computed in the unperperturbed dynamics. In these relations, typically one has nontrivial contributions due to the form of the stationary probability distribution; such terms take into account the interaction among the relevant degrees of freedom in the system. We illustrate the general formalism with some examples in non-standard cases, including driven granular media, systems with a multiscale structure, active matter and systems showing anomalous diffusion.
The Jarzynski identity can be applied to instances when a microscopic system is pulled repeatedly but quickly along some coordinate, allowing the calculation of an equilibrium free energy profile along the pulling coordinate from a set of independent non-equilibrium trajectories. Using the formalism of Wiener stochastic path integrals in which we assign temperature-dependent weights to Langevin trajectories, we derive exact formulae for the temperature derivatives of the free energy profile. This leads naturally to analytical expressions for decomposing a free energy profile into equilibrium entropy and internal energy profiles from non-equilibrium pulling. This decomposition can be done from trajectories evolved at a unique temperature without repeating the measurement as done in finite-difference decompositions. Three distinct analytical expressions for the entropy-energy decomposition are derived: using a time-dependent generalization of the weighted histogram analysis method, a quasi harmonic spring limit, and a Feynman-Kac formula. The three novel formulae of reconstructing the pair of entropy-energy profiles are exemplified by Langevin simulations of a two-dimensional model system prototypical for force-induced biomolecular conformational changes. Connections to single-molecule experimental means to probe the functionals needed in the decomposition are suggested.
During a spontaneous change, a macroscopic physical system will evolve towards a macro-state with more realizations. This observation is at the basis of the Statistical Mechanical version of the Second Law of Thermodynamics, and it provides an interpretation of entropy in terms of probabilities. However, we cannot rely on the statistical-mechanical expressions for entropy in systems that are far from equilibrium. In this paper, we compare various extensions of the definition of entropy, which have been proposed for non-equilibrium systems. It has recently been proposed that measures of information density may serve to quantify entropy in both equilibrium and nonequilibrium systems. We propose a new bit-wise method to measure the information density for off lattice systems. This method does not rely on coarse-graining of the particle coordinates. We then compare different estimates of the system entropy, based on information density and on the structural properties of the system, and check if the various entropies are mutually consistent and, importantly, whether they can detect non-trivial ordering phenomena. We find that, except for simple (one-dimensional) cases, the different methods yield answers that are at best qualitatively similar, and often not even that, although in several cases, different entropy estimates do detect ordering phenomena qualitatively. Our entropy estimates based on bit-wise data compression contain no adjustable scaling factor, and show large quantitative differences with the thermodynamic entropy obtained from equilibrium simulations. Hence, our results suggest that, at present, there is not yet a single, structure-based entropy definition that has general validity for equilibrium and non equilibrium systems.
comments
Fetching comments Fetching comments
Sign in to be able to follow your search criteria
mircosoft-partner

هل ترغب بارسال اشعارات عن اخر التحديثات في شمرا-اكاديميا