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Theoretical Study of the Asymmetric Production of Enantiomers

Grant number: 13/25210-8
Support Opportunities:Scholarships in Brazil - Post-Doctoral
Effective date (Start): March 01, 2014
Effective date (End): February 29, 2016
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Alejandro López Castillo
Grantee:Emerson Paulinho Boscheto
Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil


The search for mechanisms to break the chiral symmetry in a system involving a pair of enantiomers has become an active area of research, either to understand the origin of biomolecular homochirality or to produce substances that functionally interact with living organisms. The success of this endeavor can be aided by modeling and numerical simulations of reaction networks that display chiral symmetry breaking features. These tools enable to characterize the possible stability regimes of these networks and to determine the most favorable conditions where the amplification of enantiomeric excess (EE) tends to be observed. It is proposed in this project the theoretical study, via deterministic and stochastic approaches, of the asymmetric production of enantiomers (spontaneous and by perturbation) in open systems through the exploration of models of mechanisms for chiral polymerization reactions subject to thermodynamic fluctuations (which gain importance by reducing the number of particles of the system) and containing autocatalytic steps (capable of efficiently amplifying a small initial EE). In the deterministic model, governed by differential equations, one can add ad hoc statistical fluctuations, while in the case of stochastic approach they are intrinsic to the method. The study will be divided into five parts: (i) the deterministic investigation of polymerization reaction networks initially restricted to dimerization and (ii) without this restriction; (iii) the consideration of spatial dimensions in the models to account for diffusion effects; (iv) the consideration of external influences such as perturbations in temperature or concentration of some species; and (v) the stochastic approach of previous cases.

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
BOSCHETO, E.; DE SOUZA, M.; LOPEZ-CASTILLO, A.. The Einstein specific heat model for finite systems. PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, v. 451, p. 592-600, . (13/25210-8, 10/11385-2)
BOSCHETO, EMERSON; LOPEZ-CASTILLO, ALEJANDRO. Spontaneous Chiral Symmetry Breaking for Finite Systems. ChemPhysChem, v. 16, n. 17, p. 3728-3735, . (13/25210-8, 10/11385-2)

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