The main objective of this Learning Module is to determine the heat of fusion of a polytheylene sample using molecular dynamics.

To do so, the tutorial uses Polymer Modeler (https://nanohub.org/tools/polymod) to create an amorphous and a crystalline sample of the polymer, that students can visualize, for a deeper learning of polymer structures. With the same tool, they will learn how to setup and perform MD simulations and how from them we can calculate parameters such as heat of fusion in good agreement with experimental data.

Simulations powered by: Polymer Modeler

Network for Computational Nanotechnology

Researchers should cite this work as follows:

• Lorena Alzate-Vargas, Benjamin P Haley, Alejandro Strachan (2019), "Calculating heat of fusion of polyethylene using Polymer Modeler," https://nanohub.org/resources/29339.

  BibTex | EndNote

1. Materials Science and Engineering Education
2. molecular dynamics (MD)
3. polymers