𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Direct Monte Carlo simulation of chemical reaction systems: a Lindemann—Christiansen unimolecular reaction

✍ Scribed by Shannon Dunn Piersall; James B. Anderson

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
398 KB
Volume
189
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

We report a direct Monte Carlo simulation of a Lindemann-Christiansen unimolecular reaction system. The simulation is carried out at the molecular level and includes energy transfer among reactants and products as well as the reaction steps. The usual differential equations of chemical kinetics are eliminated. Under conditions leading to a nearly thermal distribution of reactant collisions the observed rates of reaction match those predicted by conventional analysis. The calculations are relatively simple and computation requirements are reasonably low.

📜 SIMILAR VOLUMES

Monte Carlo simulations of heat and mass
Monte Carlo simulations of heat and mass transfer with chemical reactions of heterogeneous reacting systems
✍ Y. Weiss; G. Ben-Dor; Y. Karni; E. Bar-Ziv 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 671 KB

A stochastic coalescence-redispersion model for the simulation of chemical reactions and transport processes in heterogeneous systems is presented. In the model two adjacent cells are randomly selected, then chemical reactions are carried out in the two selected cells. The properties (mass and heat)