2006
DOI: 10.1021/ed083p77
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Molecular Dynamics Simulations of Chemical Reactions for Use in Education

Abstract: This paper reports a method of simulating chemical reaction kinetics by adding rule-based elementary reactions to a classical molecular dynamics simulation. The method can reproduce many important thermodynamic properties of chemical reactions, and can be used to build interactive software that runs on typical personal computers. Its capacity has many potential applications for learning the core ideas of chemistry.

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Cited by 78 publications
(47 citation statements)
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“…In particular, since IR cameras provide predominately macroscopic disciplinary affordances (Fredlund et al 2012), this technology is of limited value in the teaching of a particle interaction model of thermal phenomena. Here, instead we find other technology more attractive, such as particle interaction simulations (Wiser and Amin 2001; Perkins et al 2006;Xie and Tinker 2006), which is another approach to make the invisible visible. Recently, molecular interaction software has been incorporated also into the Knowledge Integration framework (Chang and Linn 2013;Xie and Tinker 2006), which for a long time relied on macroscopic approaches.…”
Section: Educational Implicationsmentioning
confidence: 85%
“…In particular, since IR cameras provide predominately macroscopic disciplinary affordances (Fredlund et al 2012), this technology is of limited value in the teaching of a particle interaction model of thermal phenomena. Here, instead we find other technology more attractive, such as particle interaction simulations (Wiser and Amin 2001; Perkins et al 2006;Xie and Tinker 2006), which is another approach to make the invisible visible. Recently, molecular interaction software has been incorporated also into the Knowledge Integration framework (Chang and Linn 2013;Xie and Tinker 2006), which for a long time relied on macroscopic approaches.…”
Section: Educational Implicationsmentioning
confidence: 85%
“…For example, studies have found that some interactive simulations made students confused (Clark et al, 2009;de Jong et al, 1998;Xie et al, 2006). There are four categories of confusion that students may encounter during an inquiry-based learning with simulations: 1) difficulties in generating and adapting hypotheses; 2) poorly designed experiments;…”
Section: Linking Together: Conceptual Learning Inquiry-based Learninmentioning
confidence: 99%
“…A range of digital visualization and animation tools have recently emerged allowing students to view, interpret, and interact with molecular phenomena at various scales using 2D and 3D models, and relatively sophisticated simulations (Ozmen, 2011;Pallant & Tinker, 2004;Smith, Snir, & Raz, 2002;Stern, Barnea, & Shauli, 2008;Xie & Tinker, 2006). Research shows that there is value in providing opportunities to view multiple forms of representation (Ainsworth, 1999;Wu & Shah, 2004), in manipulating and interacting with physical models and visual representations, supporting metacognition and reflection related to the visualizations (Chang, Quintana, & Krajcik, 2009;Wu & Shah, 2004), and making links among these representations visible (Wu & Shah, 2004).…”
Section: Multiple Representationsmentioning
confidence: 99%