Examinando por Autor "Ribó, J. M."

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Acceso Abierto
Entropic analysis of bistability and the general evolution criterion
(Royal Society of Chemistry, 2021-06-01) Hochberg, D.; Ribó, J. M.; Agencia Estatal de Investigación (AEI), MINEC; Hochberg, D. [0000-0002-0411-019X]; Ribó, J. M. [0000-0001-6258-1726]
We present a detailed study of the entropy production, the entropy exchange and the entropy balance for the Schlögl model of chemical bi-stability for both the clamped and volumetric open-flow versions. The general evolution criterion (GEC) is validated for the transitions from the unstable to the stable non-equilibrium stationary states. The GEC is the sole theorem governing the temporal behavior of the entropy production in non-equilibrium thermodynamics, and we find no evidence for supporting a “principle” of maximum entropy production. We use stoichiometric network analysis (SNA) to calculate the distribution of the entropy production and the exchange entropy over the elementary flux modes of the clamped and open-flow models, and aim to reveal the underlying mechanisms of dissipation and entropy exchange.
Acceso Abierto
The Coordinate Reaction Model: An Obstacle to Interpreting the Emergence of Chemical Complexity
(Chemistry Europe: European Chemical Societies Publishing, 2021-07-14) Ribó, J. M.; Hochberg, D.; Agencia Estatal de Investigación (AEI); Ribó, J. M. [0000-0001-6258-1726]; Hochberg, D. [0000-0002-0411-019X]
The way chemical transformations are described by models based on microscopic reversibility does not take into account the irreversibility of natural processes, and therefore, in complex chemical networks working in open systems, misunderstandings may arise about the origin and causes of the stability of non-equilibrium stationary states, and general constraints on evolution in systems that are far from equilibrium. In order to be correctly simulated and understood, the chemical behavior of complex systems requires time-dependent models, otherwise the irreversibility of natural phenomena is overlooked. Micro reversible models based on the reaction-coordinate model are time invariant and are therefore unable to explain the evolution of open dissipative systems. The important points necessary for improving the modeling and simulations of complex chemical systems are: a) understanding the physical potential related to the entropy production rate, which is in general an inexact differential of a state function, and b) the interpretation and application of the so-called general evolution criterion (GEC), which is the general thermodynamic constraint for the evolution of dissipative chemical systems.