Using Computer Assisted Learning to Teach Molecular Reaction Dynamics

Reid, Katharine L.; Wheatley, Richard J.; Horton, John C.; Brydges, Sarah

doi:10.1021/ed077p407

Cited by 5 publications

(5 citation statements)

References 5 publications

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“…Three examples seem to be particularly interesting. In one of them, developed at the University of Nottingham, UK (Reid, Wheatley, Horton & Brydges, 2000), students are expected to develop physical intuition about the factors that influence chemical kinetics by controlling the starting conditions and observing the outcomes. Three separated but linked parts constitute the program: in the first one, for a chosen system, potential energy surfaces are calculated and displayed; in the second, classical trajectories are calculated and then animated on these surfaces; in the last part, students are questioned about aspects as the starting conditions for collisions into an interface.…”

Section: Improving the Teachingmentioning

confidence: 99%

Teaching and Learning Chemical Kinetics

Justi

Chemical Education: Towards Research-Based Practice

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Section: Improving the Teachingmentioning

confidence: 99%

Teaching and Learning Chemical Kinetics

Justi

Chemical Education: Towards Research-Based Practice

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“…In the simple case of gas phase reactions, the collision theory − ,, provides an interpretation of Arrhenius’ law by identifying the parameter Z as a slightly temperature dependent collision frequency and E a as the minimum collision energy required for a reactive encounter.…”

Section: Basic Principles Of Chemical Kineticsmentioning

confidence: 99%

“…Indeed, many fundamental aspects of chemical kinetics, particularly in gas phase reactions, can be easily and effectively dealt with by applying ideas inspired by the particle model of matter and collision theory. − For example, for gas phase reactions, while it is probably reasonable for students to accept the idea that reactant molecules must come into contact (i.e., collide) and be properly oriented in order to react, it is not as straightforward to imagine that not all such collisions lead to reaction.…”

Section: Introductionmentioning

confidence: 99%

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

Vincenzo

Floriano

2020

J. Chem. Educ.

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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.

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“…A computer-assisted learning program was developed by Reid and Wheatley to teach molecular reaction dynamics as an advanced course in chemistry for undergraduate students. The goals of the program were similar to the program of the current paper which (a) developed student’s understanding by providing visual animation and (b) allowed students to develop a physical intuition of the impact of each initial condition on the outcome results.…”

Section: Literature Survey On Simulation Learningmentioning

confidence: 99%

Simulation Approach to Learning Polymer Science

2018

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Traditional engineering textbooks are substantially limited by approaches relying on analytical solutions where most of the applications are described by differential equations without simple analytical solutions. An alternative is to design a textbook around computer-program-based simulations, where the simulations progressively evolve through the textbook with the complexity of the content. Simulations can solve more complex problems with immediate utility in practical applications, and these capabilities are able to achieve higher levels of Bloom’s Taxonomy with quiz-based methods that can be performed in a few minutes. By example, the polymer engineering topic of thermoset polymerization has a global market of tens of billions of dollars; yet, the textbook coverage of the subject is sparse due to the inability of simple analytical solutions to provide useful solutions to practical applications. This paper provides a foundation and approach for a simulation-based-learning textbook to cover the important topic of polymer engineering which will also bridge the gap between student and researcher. A questionnaire was passed to two groups of college students to identify their response to the simulation-based learning of the subject of polymer engineering. The majority of students recommended this method.

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Using Computer Assisted Learning to Teach Molecular Reaction Dynamics

Cited by 5 publications

References 5 publications

Teaching and Learning Chemical Kinetics

Teaching and Learning Chemical Kinetics

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

Simulation Approach to Learning Polymer Science

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