Molecular dynamics simulations of polytetrafluoroethylene at glassy transition temperature

R. Al-Nsour; J. Hackett; B. Hinderliter; M. Gad-el-Hak

Molecular dynamics simulations of polytetrafluoroethylene at glassy transition temperature

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

Mechanical & Industrial Engineering

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

1 Scopus citations

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 language	English (US)
Title of host publication	Technical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014
Publisher	Nano Science and Technology Institute
Pages	383-386
Number of pages	4
ISBN (Print)	9781482258271
State	Published - 2014
Event	Nanotechnology 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 2014 → Jun 18 2014

Publication series

Name	Technical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014
Volume	2

Other

Other	Nanotechnology 2014: MEMS, Fluidics, Bio Systems, Medical, Computational and Photonics - 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014
Country/Territory	United States
City	Washington, DC
Period	6/15/14 → 6/18/14

Keywords

Amorphous struture
Glassy transiton temperature
Molecular dynamics simulations
Polytetrafluoroethylene

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Al-Nsour, R., Hackett, J., Hinderliter, B., & Gad-el-Hak, M. (2014). Molecular dynamics simulations of polytetrafluoroethylene at glassy transition temperature. In Technical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014 (pp. 383-386). (Technical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014; Vol. 2). Nano Science and Technology Institute.

Molecular dynamics simulations of polytetrafluoroethylene at glassy transition temperature. / Al-Nsour, R.; Hackett, J.; Hinderliter, B. et al.
Technical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014. Nano Science and Technology Institute, 2014. p. 383-386 (Technical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014; Vol. 2).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Al-Nsour, R, Hackett, J, Hinderliter, B & Gad-el-Hak, M 2014, Molecular dynamics simulations of polytetrafluoroethylene at glassy transition temperature. in Technical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014. Technical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014, vol. 2, Nano Science and Technology Institute, pp. 383-386, Nanotechnology 2014: MEMS, Fluidics, Bio Systems, Medical, Computational and Photonics - 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014, Washington, DC, United States, 6/15/14.

Al-Nsour R, Hackett J, Hinderliter B, Gad-el-Hak M. Molecular dynamics simulations of polytetrafluoroethylene at glassy transition temperature. In Technical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014. Nano Science and Technology Institute. 2014. p. 383-386. (Technical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014).

Al-Nsour, R. ; Hackett, J. ; Hinderliter, B. et al. / Molecular dynamics simulations of polytetrafluoroethylene at glassy transition temperature. Technical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014. Nano Science and Technology Institute, 2014. pp. 383-386 (Technical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014).

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title = "Molecular dynamics simulations of polytetrafluoroethylene at glassy transition temperature",

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{\textregistered}. Second, performing Molecular Dynamics simulations using NAMD{\textregistered}. 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.",

keywords = "Amorphous struture, Glassy transiton temperature, Molecular dynamics simulations, Polytetrafluoroethylene",

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year = "2014",

language = "English (US)",

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series = "Technical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014",

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booktitle = "Technical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014",

note = "Nanotechnology 2014: MEMS, Fluidics, Bio Systems, Medical, Computational and Photonics - 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014 ; Conference date: 15-06-2014 Through 18-06-2014",

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T1 - Molecular dynamics simulations of polytetrafluoroethylene at glassy transition temperature

AU - Al-Nsour, R.

AU - Hackett, J.

AU - Hinderliter, B.

AU - Gad-el-Hak, M.

PY - 2014

Y1 - 2014

N2 - 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.

AB - 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.

KW - Amorphous struture

KW - Glassy transiton temperature

KW - Molecular dynamics simulations

KW - Polytetrafluoroethylene

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M3 - Conference contribution

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T3 - Technical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014

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BT - Technical Proceedings of the 2014 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2014

PB - Nano Science and Technology Institute

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Y2 - 15 June 2014 through 18 June 2014

ER -

Molecular dynamics simulations of polytetrafluoroethylene at glassy transition temperature

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