An application for visualizing the dynamic properties of an equimolar binary mixture of isotropic reactive particles is presented. By introducing a user selectable choice for the activation energy, the application is useful to demonstrate qualitatively that the reaction rate depends on the above choice and on temperature. The application is based on a 2D realistic dynamic model where atoms move because of their thermal energies and the trajectories are determined by solving numerically Newton’s laws according to a Molecular Dynamics (MD) scheme. Collisions are monitored as time progresses, and every time the collision energy is larger than the selected activation energy, a reactive event occurs. By examining the time evolution of the configurations, it is possible to observe that the number of reactive collisions is always smaller than the total number of collisions. However, the number of reactive events increases on raising the temperature and/or by decreasing the activation energy. The above observations, as well as more quantitative analyses of the simulation data, are useful in elucidating the connections existing among particle kinetic energy, temperature, and activation energy of the reaction. The application can be used at different levels of detail and in different instruction levels. Qualitative visual observations of the progress of the reaction are suitable at all levels of instruction. Systematic investigations on the effect of changes of temperature and activation energy, suitable for senior high school and college courses and useful to gain insight into kinetic models and Arrhenius’ law, are also reported.

Di Vincenzo Antonella , & Michele Floriano (2020). Elucidating the Influence of the Activation Energy on Reaction Rates by Simulations Based on a Simple Particle Model. JOURNAL OF CHEMICAL EDUCATION, 97(10), 3630-3637 [10.1021/acs.jchemed.0c00463].

Elucidating the Influence of the Activation Energy on Reaction Rates by Simulations Based on a Simple Particle Model

Di Vincenzo Antonella;Michele Floriano
2020

Abstract

An application for visualizing the dynamic properties of an equimolar binary mixture of isotropic reactive particles is presented. By introducing a user selectable choice for the activation energy, the application is useful to demonstrate qualitatively that the reaction rate depends on the above choice and on temperature. The application is based on a 2D realistic dynamic model where atoms move because of their thermal energies and the trajectories are determined by solving numerically Newton’s laws according to a Molecular Dynamics (MD) scheme. Collisions are monitored as time progresses, and every time the collision energy is larger than the selected activation energy, a reactive event occurs. By examining the time evolution of the configurations, it is possible to observe that the number of reactive collisions is always smaller than the total number of collisions. However, the number of reactive events increases on raising the temperature and/or by decreasing the activation energy. The above observations, as well as more quantitative analyses of the simulation data, are useful in elucidating the connections existing among particle kinetic energy, temperature, and activation energy of the reaction. The application can be used at different levels of detail and in different instruction levels. Qualitative visual observations of the progress of the reaction are suitable at all levels of instruction. Systematic investigations on the effect of changes of temperature and activation energy, suitable for senior high school and college courses and useful to gain insight into kinetic models and Arrhenius’ law, are also reported.
Settore CHIM/02 - Chimica Fisica
Di Vincenzo Antonella , & Michele Floriano (2020). Elucidating the Influence of the Activation Energy on Reaction Rates by Simulations Based on a Simple Particle Model. JOURNAL OF CHEMICAL EDUCATION, 97(10), 3630-3637 [10.1021/acs.jchemed.0c00463].
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/10447/430215
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