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Preprint Aug 2026

A Minimal Thermodynamically Consistent Chemical Oscillator

Inspired by the chemical reaction network considered as the smallest system featuring a Hopf bifurcation and its reversible extension, we introduce an even more minimal reaction network that is thermodynamically consistent and exhibits autonomous oscillations under nonequilibrium driving. The model combines three featu...

Benedikt Remlein, L. Monari, Beatrice Bartolomei et al. · 0 citations
Preprint Aug 2026

A route to the thermodynamics of colloid-polymer mixtures from structural information

Liquid-state theory provides a fundamental connection between microscopic structure and macroscopic thermodynamic behaviour. Here, we develop a framework for predicting thermodynamics and phase behaviour directly from structural correlations, using either radial distribution functions or static structure factors as inp...

Vikki Anand Varma, Andrew J. Archer, Alberto Scacchi · 0 citations
Open access Sep 2026

A Generalized Theory for the Structural and Spatial Mapping of Energy, Entropy, and Free Energy

Systems in which the free energy density is nonuniform in space are familiar; the surface tension of a water droplet and the surface energy of a solid are good examples. Some such cases can be treated with prior theory, notably inhomogeneous solvation theory (IST), but IST is applicable only to liquids. Despite this...

Michael K. Gilson, Joe Cruz, Kun-Huan Liu et al. · 0 citations
Sep 2026

Thermodynamic framework for q-affinity

Abstract We develop a thermodynamic framework for non-equilibrium affinities based on generalized entropies. In particular, we extend the classical concept of De Donder by introducing q-affinities associated with Rényi and Tsallis entropies. This in turn allows us to generalize thermodynamic driving forces to systems w...

Dani Rodríguez-Castellanos, Petr Jizba · 0 citations
Preprint Aug 2026

From populations to absolute binding affinities in molecular simulations: exact volumetric terms and practical estimators

We present a statistical-mechanics framework for computing equilibrium binding constants $K$ in the dilute limit. From first principles, we derive a general expression relating $K$ to the relative populations of the bound and unbound states. Its transparency has twofold advantage: it makes the origin of the unbound-sta...

Davide Mandelli, E. Ippoliti, C. Plate · 0 citations

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