Molecular dynamics simulations of polytetrafluoroethylene at glassy transition temperature

R. Al-Nsour, J. Hackett, Brian R Hinderliter, M. Gad-el-Hak

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The current research utilizes Molecular Dynamics Simulations to model and predict the PTFE glassy transition temperature using OPLS-AA PTFE force-field parameters. Achieving the aforementioned objective involved performing two major tasks. First, building PTFE amorphous structure using Material Studio®. Second, performing Molecular Dynamics simulations using NAMD®. The latter task involves a polymer relaxation process, which was started with NVT followed by NPT ensemble simulations to predict PTFE glassy transition temperature. The results of our simulations were in good agreement with experimental findings.

Original languageEnglish (US)
Title of host publicationTechnical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014
PublisherNano Science and Technology Institute
Pages383-386
Number of pages4
ISBN (Print)9781482258271
StatePublished - Jan 1 2014
EventNanotechnology 2014: MEMS, Fluidics, Bio Systems, Medical, Computational and Photonics - 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014 - Washington, DC, United States
Duration: Jun 15 2014Jun 18 2014

Publication series

NameTechnical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014
Volume2

Other

OtherNanotechnology 2014: MEMS, Fluidics, Bio Systems, Medical, Computational and Photonics - 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014
CountryUnited States
CityWashington, DC
Period6/15/146/18/14

Keywords

  • Amorphous struture
  • Glassy transiton temperature
  • Molecular dynamics simulations
  • Polytetrafluoroethylene

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