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Starting from the detailed catalytic mechanism of a biocatalyst we provide a coarse-graining procedure which, by construction, is thermodynamically consistent. This procedure provides stoichiometries, reaction fluxes (rate laws), and…

Statistical Mechanics · Physics 2018-04-27 Artur Wachtel , Riccardo Rao , Massimiliano Esposito

Observational entropy captures both the intrinsic uncertainty of a thermodynamic state and the lack of knowledge due to coarse-graining. We demonstrate two interpretations of observational entropy, one as the statistical deficiency…

Quantum Physics · Physics 2024-11-20 Ge Bai , Dominik Šafránek , Joseph Schindler , Francesco Buscemi , Valerio Scarani

Generative models of complex systems often require post-hoc parameter adjustments to produce useful outputs. For example, energy-based models for protein design are sampled at an artificially low ''temperature'' to generate novel,…

Quantitative Methods · Quantitative Biology 2025-12-11 Peter W Fields , Vudtiwat Ngampruetikorn , David J Schwab , Stephanie E Palmer

We consider dynamical systems evolving near an equilibrium statistical state where the interest is in modelling long term behavior that is consistent with thermodynamic constraints. We adjust the distribution using an entropy-optimizing…

Fluid Dynamics · Physics 2014-11-25 Keith Myerscough , Jason Frank , Benedict Leimkuhler

Living systems maintain or increase local order by working against the Second Law of Thermodynamics. Thermodynamic consistency is restored as they dissipate heat, thereby increasing the net entropy of their environment. Recently introduced…

Biological Physics · Physics 2021-05-03 Dominic J. Skinner , Jörn Dunkel

A general framework to describe a vast majority of biology-inspired systems is to model them as stochastic processes in which multiple couplings are in play at the same time. Molecular motors, chemical reaction networks, catalytic enzymes,…

Statistical Mechanics · Physics 2020-11-25 Daniel M. Busiello , Deepak Gupta , Amos Maritan

We present general results on fluctuations and spatial correlations of the coarse-grained empirical density and current of Markovian diffusion in equilibrium or non-equilibrium steady states on all time scales. We unravel a deep connection…

Statistical Mechanics · Physics 2023-04-06 Cai Dieball , Aljaž Godec

The approach of nonequilibrium evolution thermodynamics earlier offered is developed. It helps to describe the processes of defect formation within the adiabatic approximation. The basic equations system depends on the initial defects…

Materials Science · Physics 2015-10-23 A. V. Khomenko , D. S. Troshchenko , L. S. Metlov

Understanding the entropy production of systems strongly coupled to thermal baths is a core problem of both quantum thermodynamics and mesoscopic physics. While there exist many techniques to accurately study entropy production in such…

For a network of discrete states with a periodically driven Markovian dynamics, we develop an inference scheme for an external observer who has access to some transitions. Based on waiting-time distributions between these transitions, the…

Statistical Mechanics · Physics 2024-09-12 Alexander M. Maier , Julius Degünther , Jann van der Meer , Udo Seifert

The thermodynamic uncertainty relation originally proven for systems driven into a non-equilibrium steady state (NESS) allows one to infer the total entropy production rate by observing any current in the system. This kind of inference…

Statistical Mechanics · Physics 2021-09-23 Timur Koyuk , Udo Seifert

Living systems operate far from thermal equilibrium by converting the chemical potential of ATP into mechanical work to achieve growth, replication or locomotion. Given time series observations of intra-, inter- or multicellular processes,…

Biological Physics · Physics 2021-11-03 Dominic J. Skinner , Jörn Dunkel

For configurational changes of soft matter systems affected or caused by external hydrodynamic flow, we identify applied work, exchanged heat, and entropy change on the level of a single trajectory. These expressions guarantee invariance of…

Soft Condensed Matter · Physics 2009-01-15 Thomas Speck , Jakob Mehl , Udo Seifert

The theory of linear stochastic thermodynamics is developed for periodically driven systems in contact with a single reservoir. Appropriate thermodynamic forces and fluxes are identified, starting from the entropy production for a Markov…

Statistical Mechanics · Physics 2016-02-26 Karel Proesmans , Bart Cleuren , Christian Van den Broeck

We introduce an algorithmic model of heat conduction, the thermodynamic graph. The thermodynamic graph is analogous to meshes in the finite difference method in the sense that the calculation of temperature is carried out at the vertices of…

Computational Engineering, Finance, and Science · Computer Science 2018-02-02 O. Kurganskyy , A. J. Maksimova

The information on a quantum process acquired through measurements plays a crucial role in the determination of its non-equilibrium thermodynamic properties. We report on the experimental inference of the stochastic entropy production rate…

The recursive property of entropy is well known in information theory; however, the concept is underutilized in thermodynamics, despite being the field where the concept of entropy originated. The zentropy approach is built on this idea,…

Statistical Mechanics · Physics 2026-05-19 Luke Allen Myers , Nigel Lee En Hew , Shun-Li Shang , Zi-Kui Liu

The nature of coarse graining is intuitively "obvious", but it is rather difficult to find explicit and calculable models of the coarse graining process (and the resulting entropy flow) discussed in the literature. What we would like to…

Quantum Physics · Physics 2017-05-17 Ana Alonso-Serrano , Matt Visser

Safety-critical navigation applications require that estimation errors be reliably quantified and bounded. This can be challenging for linear dynamic systems if the process noise or measurement errors have uncertain time correlation. In…

Signal Processing · Electrical Eng. & Systems 2020-09-22 Omar Garcia Crespillo , Mathieu Joerger , Steve Langel

Coarse-graining is central to reducing dimensionality in molecular dynamics, and is typically characterized by a mapping which projects the full state of the system to a smaller class of variables. While extensive literature has been…

Probability · Mathematics 2020-01-08 Frédéric Legoll , Tony Lelièvre , Upanshu Sharma