The role of the diffusion process in bimolecular reactions with neighborhood

Author(s)

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

Affiliation

^[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

• Document type: Journal article
• Source: INTERNATIONAL JOURNAL OF CHEMICAL KINETICS; v. 53, n. 4 NOV 2020.
• Web of Science Citations: 0

Abstract

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)

• FAPESP's process: 19/12501-0 - Theoretical study of bidimensional systems
• Grantee: Alejandro López Castillo
• Support Opportunities: Regular Research Grants
• FAPESP's process: 18/01258-5 - Novel chemical catalytic and photocatalytic processes for the direct conversion of methane and CO2 to products
• Grantee: José Maria Correa Bueno
• Support Opportunities: Research Projects - Thematic Grants