A Complex Reaction Network Model for Spontaneous Mirror Symmetry Breaking in Viedma Deracemizations |
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Authors: | María E Noble-Terán Dr José-Manuel Cruz Dr Hugo I Cruz-Rosas Dr Thomas Buhse Dr Jean-Claude Micheau |
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Institution: | 1. Centro de Investigaciones Químicas – IICBA, Universidad Autónoma del Estado de Morelos, Avenida Universidad 1001, 62209 Cuernavaca, Morelos, Mexico;2. Facultad de Ciencias en Física y Matemáticas, Universidad Autónoma de Chiapas, 29050 Tuxtla Gutiérrez, Chiapas, Mexico;3. Laboratoire des IMRCP, UMR au CNRS No. 5623, Université Paul Sabatier 31062, Toulouse Cedex, France |
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Abstract: | Attrition-enhanced chiral symmetry breaking in crystals, known as Viedma deracemization, is a promising method for converting racemic solid phases into enantiomerically pure ones under non-equilibrium conditions. However, many aspects of this process remain unclear. In this study, we present a new investigation into Viedma deracemization using a comprehensive kinetic rate equation continuous model based on classical primary nucleation theory, crystal growth, and Ostwald ripening. Our approach employs a fully microreversible kinetic scheme with a size-dependent solubility following the Gibbs–Thomson rule. To validate our model, we use data from a real NaClO3 deracemization experiment. After parametrization, the model shows spontaneous mirror symmetry breaking (SMSB) under grinding. Additionally, we identify a bifurcation scenario with a lower and upper limit of the grinding intensity that leads to deracemization, including a minimum deracemization time within this window. Furthermore, this model uncovers that SMSB is caused by multiple instances of concealed high-order autocatalysis. Our findings provide new insights into attrition-enhanced deracemization and its potential applications in chiral molecule synthesis and understanding biological homochirality. |
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Keywords: | Viedma deracemization spontaneous mirror symmetry breaking numerical modelling sodium chlorate chirality |
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