Temperature dependence of the Young's modulus of polymers calculated using a hybrid molecular mechanics-molecular dynamics method

Iwan Halim Sahputra; Alessio Alexiadis; Michael Adams

doi:10.1088/1361-648X/aad588

Temperature dependence of the Young's modulus of polymers calculated using a hybrid molecular mechanics-molecular dynamics method

Iwan Halim Sahputra, Alessio Alexiadis, Michael Adams

Chemical Engineering

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7 Citations (Scopus)

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Abstract

A hybrid molecular mechanics-molecular dynamics (MM-MD) method is proposed to calculate the Young's modulus of polymers at various temperature. It overcomes the limitation that MD is restricted to extremely high strain rates. A case study based on poly-methyl-methacrylate demonstrates that, contrary to previous MD studies, the method is able to accurately reproduce the effect of temperature on the Young's modulus in close agreement with experimental data. The method can also predict a more clear transition between the glassy and rubbery states than previous MD studies.

Original language	English
Article number	355901
Number of pages	6
Journal	Journal of Physics: Condensed Matter
Volume	30
Issue number	35
DOIs	https://doi.org/10.1088/1361-648X/aad588
Publication status	Published - 7 Aug 2018

Keywords

Molecular Dynamics Simulation
glass transition
Poly (methyl methacrylate) (PMMA)

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Sahputra_Temperature_Dependence_Journal_of_Physics_Condensed_Matter
This is an author-created, un-copyedited version of an article accepted for publication/published in Journal of Physics: Condensed Matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at https://doi.org/10.1088/1361-648X/aad588 Checked 26/7/18.
Accepted author manuscript, 1.31 MBLicence: None: All rights reserved

Cite this

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abstract = "A hybrid molecular mechanics-molecular dynamics (MM-MD) method is proposed to calculate the Young's modulus of polymers at various temperature. It overcomes the limitation that MD is restricted to extremely high strain rates. A case study based on poly-methyl-methacrylate demonstrates that, contrary to previous MD studies, the method is able to accurately reproduce the effect of temperature on the Young's modulus in close agreement with experimental data. The method can also predict a more clear transition between the glassy and rubbery states than previous MD studies.",

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AB - A hybrid molecular mechanics-molecular dynamics (MM-MD) method is proposed to calculate the Young's modulus of polymers at various temperature. It overcomes the limitation that MD is restricted to extremely high strain rates. A case study based on poly-methyl-methacrylate demonstrates that, contrary to previous MD studies, the method is able to accurately reproduce the effect of temperature on the Young's modulus in close agreement with experimental data. The method can also predict a more clear transition between the glassy and rubbery states than previous MD studies.

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KW - Poly (methyl methacrylate) (PMMA)

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ER -

Temperature dependence of the Young's modulus of polymers calculated using a hybrid molecular mechanics-molecular dynamics method

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