The role of the diffusion process in bimolecular reactions with neighborhood

Autor(es)

de Souza Filho, Jose Candido ^[1] ; Lopez-Castillo, Alejandro ^[2]

Afiliação do(s) autor(es)

^[1] Univ Estadual Maringa UEM, Dept Ciencias DCI, Campus CRG, BR-87360000 Goioere, PR - Brazil

^[2] Univ Fed Sao Carlos UFSCar, Chem Dept, BR-13565905 Sao Carlos, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: INTERNATIONAL JOURNAL OF CHEMICAL KINETICS; v. 53, n. 4 NOV 2020.
• Citações Web of Science: 0

Resumo

We performed stochastic and deterministic calculations to study simple bimolecular chemical kinetics with a neighborhood, necessary for solid-state and viscous medium reactions. Regarding the standard deterministic method using ordinary differential equations (ODEs) to describe a bimolecular reaction with the neighborhood, we established a comparison that indicates, in this method, an implicit diffusion process. For example, the reaction is processed in a homogeneous medium, differently from the stochastic method without diffusion. The two methods coincide at the thermodynamic limit (containing little relative fluctuation) when added with the explicit diffusion process on the stochastic model. The irreversible reaction without diffusion was emulated using the ODEs of a reversible reaction, and the inherent residual concentration of the reactions with low or no diffusion occurring in solids or strong viscous media was obtained from pseudochemical equilibrium. (AU)

• Processo FAPESP: 19/12501-0 - Estudo teórico de sistemas bidimensionais
• Beneficiário: Alejandro López Castillo
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 18/01258-5 - Novos processos catalíticos e fotocatalíticos para a conversão direta de metano e CO2 em produtos
• Beneficiário: José Maria Correa Bueno
• Modalidade de apoio: Auxílio à Pesquisa - Temático