Simulating the Effects of Excluded-Volume Interactions in Polymer Solutions

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Abstract

Excluded-volume interactions are ubiquitous to modeling the average size of polymers in solution. This paper shows how simulations can be used by students to explore the emergence of mathematical scaling relations from excluded-volume interactions. Simulations provide robust visual representations of the system, and can be used to investigate a wide scope of problems and scenarios. The simulations were built with the free VPython coding environment and relatively basic algorithms. The results align with the mathematical theories of Flory and De Gennes and provide access to additional insights that are less obvious in the mathematical treatments. Students with relatively basic programming knowledge were able to extend and modify these models and to examine their alignment with mathematical theories. These examples extend the growing literature on simulation-based approaches for teaching and learning chemistry.

Original languageEnglish
Pages (from-to)1613-1619
Number of pages7
JournalJournal of Chemical Education
Volume97
Issue number6
DOIs
StatePublished - 9 Jun 2020

Keywords

  • Computer-Based Learning
  • First-Year Undergraduate/General
  • Materials Science
  • Molecular Modeling
  • Solutions/Solvents
  • Statistical Mechanics
  • Upper-Division Undergraduate

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