Related Experiment Video
Updated: Jun 27, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Packing of poly(tetrafluoroethylene) in the liquid state: Molecular dynamics simulation and theory
Mesfin Tsige1, John G Curro, Gary S Grest
1Department of Physics, Southern Illinois University, Carbondale, Illinois 62901, USA.
Abstract:
Molecular dynamics simulations and polymer reference interaction site model theory calculations were carried out on the C(48)F(98) oligomer of poly(tetrafluoroethylene) (PTFE) at 500 and 600 K. The exp-6 force field of Borodin, Smith, and Bedrov, was used in both the simulation and theory. The agreement between theory and simulation was equivalent to earlier studies on polyolefin melts. The intermolecular pair correlation functions of PTFE were shifted to larger distances relative to polyethylene (PE) due to the difference in the van der Waals radii of F and H atoms. A similar shift to lower wave vectors was found in the structure factor of PTFE relative to PE.
More Related Videos
06:55Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
Published on: September 26, 2016
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
Related Concept Videos
Fluid Mosaic Model
Molecular Comparison of Gases, Liquids, and Solids
Molecular Weight of Step-Growth Polymers
As the step-growth polymerization involves step-wise condensation of monomers, the molecular weight also builds up eventually. Consequently, high molecular weight polymers are obtained at the late stages of the polymerization, where 99% of monomers have been consumed.
The extent of the...
Polymer Classification: Crystallinity
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...