Proyecto de Investigación: EMERGENCIA, AMPLIFICACION Y TRANSFERENCIA DE QUIRALIDAD MEDIANTE RUPTURA ESPONTANEA DE LA SIMETRIA ESPECULAR
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ID
CTQ2017-87864-C2-1-P
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Publicaciones
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.
Spontaneous mirror symmetry breaking: an entropy production survey of the racemate instability and the emergence of stable scalemic stationary states.
(Royal Society of Chemistry, 2020-06-08) Ribo, J. M.; Hochberg, D.; Agencia Estatal de Investigación (AEI); Ribó, J. M. [0000-0001-6258-1726]; Hochberg, D. [0000-0002-0411-019X]; Unidad de Excelencia Científica María de Maeztu Centro de Astrobiología del Instituto Nacional de Técnica Aeroespacial y CSIC, MDM-2017-0737
We study the emergence of both stable and unstable non-equilibrium stationary states (NESS), as well as spontaneous mirror symmetry breaking (SMSB) provoked by the destabilization of the racemic thermodynamic branch, for an enantioselective autocatalytic reaction network in an open flow system, and for a continuous rangenof autocatalytic orders. The system possesses a range of double bi-stability and also tri-stability depending on the autocatalytic order. We carry out entropy production and entropy flow calculations, from simulations of ordinary differential equations, stoichiometric network analysis (SNA), and consider a stability analysis of the NESS. The simulations provide a correct description of the relationship between energy state functions, the isothermal dissipated heat, entropy production and entropy flow exchange with the surroundings, and the correct solution of the balance of the entropy currents at the NESS. The validity of the General Evolution Criterion (GEC) is in full agreement with all the dynamic simulations.
