Calculating heat of fusion of polyethylene using Polymer Modeler
Teaching Materials | 28 Jan 2019 | Contributor(s): Lorena Alzate-Vargas, Benjamin P Haley, Alejandro Strachan
The main objective of this Learning Module is to determine the heat of fusion of a polytheylene sample using molecular dynamics.
Structure-Force Field Generator for Molecular Dynamics Simulations
Online Presentations | 07 Aug 2017 | Contributor(s): Carlos Miguel Patiño, Lorena Alzate-Vargas, Alejandro Strachan
Atomistic and molecular simulations have become an important research field due to the progress made in computer performance and the necessity of new and improved materials. Despite this, first principle simulations of large molecules are still not possible because the high computational time and...
LAMMPS Data-File Generator
Tools | 01 Aug 2017 | Contributor(s): Carlos Miguel Patiño, Lorena Alzate-Vargas, Chunyu Li, Benjamin P Haley, Alejandro Strachan
The LAMMPS Data-File Generator generates LAMMPS data files to perform molecular dynamics simulations in LAMMPS using Dreiding or PCFF force field energy terms
Glass transition temperature notebook
Tools | 22 May 2017 | Contributor(s): Benjamin P Haley, Lorena Alzate-Vargas
Calculate the glass transition temperature of an atomistic, amorphous system by running MD simulations in a notebook
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