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
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
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.· Journal of Physical Chemistr...· 0 citations
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· Journal of Non-Equilibrium T...· 0 citations
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
PHASE (Protein Hamiltonians for Sampling of Ensembles), a system-specific framework that converts atomistic conformational ensembles into an explicit and interpretable statistical model, is introduced.
Daniele Angioletti, Marco S. Nobile, Matteo Carli et al.· 0 citations
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