Temperature dependence of creep compliance of highly cross-linked epoxy: A molecular simulation study

Khabaz, Fardin; Khare, Rajesh

doi:10.1063/1.4876828

Title: Temperature dependence of creep compliance of highly cross-linked epoxy: A molecular simulation study

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Abstract

We have used molecular dynamics (MD) simulations to study the effect of temperature on the creep compliance of neat cross-linked epoxy. Experimental studies of mechanical behavior of cross-linked epoxy in literature commonly report creep compliance values, whereas molecular simulations of these systems have primarily focused on the Young’s modulus. In this work, in order to obtain a more direct comparison between experiments and simulations, atomistically detailed models of the cross-linked epoxy are used to study their creep compliance as a function of temperature using MD simulations. The creep tests are performed by applying a constant tensile stress and monitoring the resulting strain in the system. Our results show that simulated values of creep compliance increase with an increase in both time and temperature. We believe that such calculations of the creep compliance, along with the use of time temperature superposition, hold great promise in connecting the molecular insight obtained from molecular simulation at small length- and time-scales with the experimental behavior of such materials. To the best of our knowledge, this work is the first reported effort that investigates the creep compliance behavior of cross-linked epoxy using MD simulations.

Authors:

Khabaz, Fardin; Khare, Rajesh ^[1]

Department of Chemical Engineering, Texas Tech University, Lubbock, TX 79409 (United States)

Publication Date:: Thu May 15 00:00:00 EDT 2014

OSTI Identifier:: 22280344

Resource Type:: Journal Article

Journal Name:: AIP Conference Proceedings

Additional Journal Information:: Journal Volume: 1599; Journal Issue: 1; Conference: 7. international conference on times of polymers (TOP) and composites, Ischia (Italy), 22-26 Jun 2014; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0094-243X

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; CREEP; EPOXIDES; MOLECULAR DYNAMICS METHOD; STRAINS; STRESSES; TEMPERATURE DEPENDENCE

Citation Formats


                    Khabaz, Fardin, Khare, Ketan S., E-mail: rajesh.khare@ttu.edu, and Khare, Rajesh. Temperature dependence of creep compliance of highly cross-linked epoxy: A molecular simulation study.  United States: N. p., 2014. 
        Web.  doi:10.1063/1.4876828.

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                    Khabaz, Fardin, Khare, Ketan S., E-mail: rajesh.khare@ttu.edu, & Khare, Rajesh. Temperature dependence of creep compliance of highly cross-linked epoxy: A molecular simulation study.  United States.  https://doi.org/10.1063/1.4876828

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                    Khabaz, Fardin, Khare, Ketan S., E-mail: rajesh.khare@ttu.edu, and Khare, Rajesh. 2014.  
        "Temperature dependence of creep compliance of highly cross-linked epoxy: A molecular simulation study".  United States.  https://doi.org/10.1063/1.4876828.

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@article{osti_22280344,

  title        = {Temperature dependence of creep compliance of highly cross-linked epoxy: A molecular simulation study},

  author       = {Khabaz, Fardin and Khare, Ketan S., E-mail: rajesh.khare@ttu.edu and Khare, Rajesh},

  abstractNote = {We have used molecular dynamics (MD) simulations to study the effect of temperature on the creep compliance of neat cross-linked epoxy. Experimental studies of mechanical behavior of cross-linked epoxy in literature commonly report creep compliance values, whereas molecular simulations of these systems have primarily focused on the Young’s modulus. In this work, in order to obtain a more direct comparison between experiments and simulations, atomistically detailed models of the cross-linked epoxy are used to study their creep compliance as a function of temperature using MD simulations. The creep tests are performed by applying a constant tensile stress and monitoring the resulting strain in the system. Our results show that simulated values of creep compliance increase with an increase in both time and temperature. We believe that such calculations of the creep compliance, along with the use of time temperature superposition, hold great promise in connecting the molecular insight obtained from molecular simulation at small length- and time-scales with the experimental behavior of such materials. To the best of our knowledge, this work is the first reported effort that investigates the creep compliance behavior of cross-linked epoxy using MD simulations.},

  doi          = {10.1063/1.4876828},

  url          = {https://www.osti.gov/biblio/22280344},
  journal      = {AIP Conference Proceedings},

  issn         = {0094-243X},

  number       = 1,

  volume       = 1599,

  place        = {United States},

  year         = {Thu May 15 00:00:00 EDT 2014},

  month        = {Thu May 15 00:00:00 EDT 2014}

}

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