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Molecular dynamics simulations of uniaxial deformation of thermoplastic polyimides. / Nazarychev, V. M.; Lyulin, A. V.; Larin, S. V.; Gurtovenko, A. A.; Kenny, J. M.; Lyulin, S. V.

In: Soft Matter, Vol. 12, No. 17, 2016, p. 3972-3981.

Research output: Contribution to journal › Article › peer-review

Harvard

Nazarychev, VM, Lyulin, AV, Larin, SV, Gurtovenko, AA, Kenny, JM & Lyulin, SV 2016, 'Molecular dynamics simulations of uniaxial deformation of thermoplastic polyimides', Soft Matter, vol. 12, no. 17, pp. 3972-3981. https://doi.org/10.1039/c6sm00230g

APA

Nazarychev, V. M., Lyulin, A. V., Larin, S. V., Gurtovenko, A. A., Kenny, J. M., & Lyulin, S. V. (2016). Molecular dynamics simulations of uniaxial deformation of thermoplastic polyimides. Soft Matter, 12(17), 3972-3981. https://doi.org/10.1039/c6sm00230g

Vancouver

Nazarychev VM, Lyulin AV, Larin SV, Gurtovenko AA, Kenny JM, Lyulin SV. Molecular dynamics simulations of uniaxial deformation of thermoplastic polyimides. Soft Matter. 2016;12(17):3972-3981. https://doi.org/10.1039/c6sm00230g

Author

Nazarychev, V. M. ; Lyulin, A. V. ; Larin, S. V. ; Gurtovenko, A. A. ; Kenny, J. M. ; Lyulin, S. V. / Molecular dynamics simulations of uniaxial deformation of thermoplastic polyimides. In: Soft Matter. 2016 ; Vol. 12, No. 17. pp. 3972-3981.

BibTeX

@article{b78402468ff64ffc831ac1f2c2d90100,
title = "Molecular dynamics simulations of uniaxial deformation of thermoplastic polyimides",
abstract = "The results of atomistic molecular-dynamics simulations of mechanical properties of heterocyclic polymer subjected to uniaxial deformation are reported. A new amorphous thermoplastic polyimide R-BAPO with a repeat unit consisting of dianhydride 1,3-bis-(3′,4,-dicarboxyphenoxy)diphenyl (dianhydride R) and diamine 4,4′-bis-(4′′-aminophenoxy)diphenyloxide (diamine BAPO) was chosen for the simulations. Our primary goal was to establish the impact of various factors (sample preparation method, molecular mass, and cooling and deformation rates) on the elasticity modulus. In particular, we found that the elasticity modulus was only slightly affected by the degree of equilibration, the molecular mass and the size of the simulation box. This is most likely due to the fact that the main contribution to the elasticity modulus is from processes on scales smaller than the entanglement length. Essentially, our simulations reproduce the logarithmic dependence of the elasticity modulus on cooling and deformation rates, which is normally observed in experiments. With the use of the temperature dependence analysis of the elasticity modulus we determined the flow temperature of R-BAPO to be 580 K in line with the experimental data available. Furthermore, we found that the application of high external pressure to the polymer sample during uniaxial deformation can improve the mechanical properties of the polyimide. Overall, the results of our simulations clearly demonstrate that atomistic molecular-dynamics simulations represent a powerful and accurate tool for studying the mechanical properties of heterocyclic polymers and can therefore be useful for the virtual design of new materials, thereby supporting cost-effective synthesis and experimental research.",
author = "Nazarychev, {V. M.} and Lyulin, {A. V.} and Larin, {S. V.} and Gurtovenko, {A. A.} and Kenny, {J. M.} and Lyulin, {S. V.}",
note = "Publisher Copyright: {\textcopyright} 2016 The Royal Society of Chemistry.",
year = "2016",
doi = "10.1039/c6sm00230g",
language = "English",
volume = "12",
pages = "3972--3981",
journal = "Soft Matter",
issn = "1744-683X",
publisher = "Royal Society of Chemistry",
number = "17",

}

RIS

TY - JOUR

T1 - Molecular dynamics simulations of uniaxial deformation of thermoplastic polyimides

AU - Nazarychev, V. M.

AU - Lyulin, A. V.

AU - Larin, S. V.

AU - Gurtovenko, A. A.

AU - Kenny, J. M.

AU - Lyulin, S. V.

N1 - Publisher Copyright: © 2016 The Royal Society of Chemistry.

PY - 2016

Y1 - 2016

N2 - The results of atomistic molecular-dynamics simulations of mechanical properties of heterocyclic polymer subjected to uniaxial deformation are reported. A new amorphous thermoplastic polyimide R-BAPO with a repeat unit consisting of dianhydride 1,3-bis-(3′,4,-dicarboxyphenoxy)diphenyl (dianhydride R) and diamine 4,4′-bis-(4′′-aminophenoxy)diphenyloxide (diamine BAPO) was chosen for the simulations. Our primary goal was to establish the impact of various factors (sample preparation method, molecular mass, and cooling and deformation rates) on the elasticity modulus. In particular, we found that the elasticity modulus was only slightly affected by the degree of equilibration, the molecular mass and the size of the simulation box. This is most likely due to the fact that the main contribution to the elasticity modulus is from processes on scales smaller than the entanglement length. Essentially, our simulations reproduce the logarithmic dependence of the elasticity modulus on cooling and deformation rates, which is normally observed in experiments. With the use of the temperature dependence analysis of the elasticity modulus we determined the flow temperature of R-BAPO to be 580 K in line with the experimental data available. Furthermore, we found that the application of high external pressure to the polymer sample during uniaxial deformation can improve the mechanical properties of the polyimide. Overall, the results of our simulations clearly demonstrate that atomistic molecular-dynamics simulations represent a powerful and accurate tool for studying the mechanical properties of heterocyclic polymers and can therefore be useful for the virtual design of new materials, thereby supporting cost-effective synthesis and experimental research.

AB - The results of atomistic molecular-dynamics simulations of mechanical properties of heterocyclic polymer subjected to uniaxial deformation are reported. A new amorphous thermoplastic polyimide R-BAPO with a repeat unit consisting of dianhydride 1,3-bis-(3′,4,-dicarboxyphenoxy)diphenyl (dianhydride R) and diamine 4,4′-bis-(4′′-aminophenoxy)diphenyloxide (diamine BAPO) was chosen for the simulations. Our primary goal was to establish the impact of various factors (sample preparation method, molecular mass, and cooling and deformation rates) on the elasticity modulus. In particular, we found that the elasticity modulus was only slightly affected by the degree of equilibration, the molecular mass and the size of the simulation box. This is most likely due to the fact that the main contribution to the elasticity modulus is from processes on scales smaller than the entanglement length. Essentially, our simulations reproduce the logarithmic dependence of the elasticity modulus on cooling and deformation rates, which is normally observed in experiments. With the use of the temperature dependence analysis of the elasticity modulus we determined the flow temperature of R-BAPO to be 580 K in line with the experimental data available. Furthermore, we found that the application of high external pressure to the polymer sample during uniaxial deformation can improve the mechanical properties of the polyimide. Overall, the results of our simulations clearly demonstrate that atomistic molecular-dynamics simulations represent a powerful and accurate tool for studying the mechanical properties of heterocyclic polymers and can therefore be useful for the virtual design of new materials, thereby supporting cost-effective synthesis and experimental research.

UR - http://www.scopus.com/inward/record.url?scp=84966454965&partnerID=8YFLogxK

U2 - 10.1039/c6sm00230g

DO - 10.1039/c6sm00230g

M3 - Article

AN - SCOPUS:84966454965

VL - 12

SP - 3972

EP - 3981

JO - Soft Matter

JF - Soft Matter

SN - 1744-683X

IS - 17

ER -

ID: 97786101