Standard

Poly(lactic acid)-based nanocomposites filled with cellulose nanocrystals with modified surface: all-atom molecular dynamics simulations. / Glova, Artem D.; Falkovich, Stanislav G.; Larin, Sergey V.; Mezhenskaia, Daria A.; Lukasheva, Natalia V.; Nazarychev, Victor M.; Tolmachev, Dmitrii A.; Mercurieva, Anna A.; Kenny, José M.; Lyulin, Sergey V.

в: Polymer International, Том 65, № 8, 01.08.2016, стр. 892-898.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Glova, AD, Falkovich, SG, Larin, SV, Mezhenskaia, DA, Lukasheva, NV, Nazarychev, VM, Tolmachev, DA, Mercurieva, AA, Kenny, JM & Lyulin, SV 2016, 'Poly(lactic acid)-based nanocomposites filled with cellulose nanocrystals with modified surface: all-atom molecular dynamics simulations', Polymer International, Том. 65, № 8, стр. 892-898. https://doi.org/10.1002/pi.5102

APA

Glova, A. D., Falkovich, S. G., Larin, S. V., Mezhenskaia, D. A., Lukasheva, N. V., Nazarychev, V. M., Tolmachev, D. A., Mercurieva, A. A., Kenny, J. M., & Lyulin, S. V. (2016). Poly(lactic acid)-based nanocomposites filled with cellulose nanocrystals with modified surface: all-atom molecular dynamics simulations. Polymer International, 65(8), 892-898. https://doi.org/10.1002/pi.5102

Vancouver

Glova AD, Falkovich SG, Larin SV, Mezhenskaia DA, Lukasheva NV, Nazarychev VM и пр. Poly(lactic acid)-based nanocomposites filled with cellulose nanocrystals with modified surface: all-atom molecular dynamics simulations. Polymer International. 2016 Авг. 1;65(8):892-898. https://doi.org/10.1002/pi.5102

Author

Glova, Artem D. ; Falkovich, Stanislav G. ; Larin, Sergey V. ; Mezhenskaia, Daria A. ; Lukasheva, Natalia V. ; Nazarychev, Victor M. ; Tolmachev, Dmitrii A. ; Mercurieva, Anna A. ; Kenny, José M. ; Lyulin, Sergey V. / Poly(lactic acid)-based nanocomposites filled with cellulose nanocrystals with modified surface: all-atom molecular dynamics simulations. в: Polymer International. 2016 ; Том 65, № 8. стр. 892-898.

BibTeX

@article{c740def56dd64fdd9a09abd9ffb93f2b,
title = "Poly(lactic acid)-based nanocomposites filled with cellulose nanocrystals with modified surface: all-atom molecular dynamics simulations",
abstract = "{\textcopyright} 2016 Society of Chemical Industry Polymer bio-nanocomposites are widely used nowadays in various applications. One of the most promising polymers for producing such materials is poly(lactic acid) (PLA) filled with cellulose nanocrystals (CNCs). To increase the compatibility of hydrophobic PLA and hydrophilic cellulose, the surface of the latter can be chemically modified. Among the various surface modifications, the grafting of lactic acid oligomers (OLAs) is of special interest. In this paper, the first all-atom molecular dynamics simulation of nanocomposites of PLA filled with CNCs with surface-grafted OLAs is presented. The influence of the degree of modification of the CNCs with OLA chains on the PLA structure near the CNC surface and on the grafted OLA, as well as on the thermal and mechanical properties of the nanocomposites is studied. It is demonstrated that a 50% modification of CNCs with OLA chains leads to PLA expulsion from the CNC surface. {\textcopyright} 2016 Society of Chemical Industry.",
keywords = "molecular dynamics, nanocomposites, polylactide, polymer brush",
author = "Glova, {Artem D.} and Falkovich, {Stanislav G.} and Larin, {Sergey V.} and Mezhenskaia, {Daria A.} and Lukasheva, {Natalia V.} and Nazarychev, {Victor M.} and Tolmachev, {Dmitrii A.} and Mercurieva, {Anna A.} and Kenny, {Jos{\'e} M.} and Lyulin, {Sergey V.}",
year = "2016",
month = aug,
day = "1",
doi = "10.1002/pi.5102",
language = "English",
volume = "65",
pages = "892--898",
journal = "Polymer International",
issn = "0959-8103",
publisher = "Wiley-Blackwell",
number = "8",

}

RIS

TY - JOUR

T1 - Poly(lactic acid)-based nanocomposites filled with cellulose nanocrystals with modified surface: all-atom molecular dynamics simulations

AU - Glova, Artem D.

AU - Falkovich, Stanislav G.

AU - Larin, Sergey V.

AU - Mezhenskaia, Daria A.

AU - Lukasheva, Natalia V.

AU - Nazarychev, Victor M.

AU - Tolmachev, Dmitrii A.

AU - Mercurieva, Anna A.

AU - Kenny, José M.

AU - Lyulin, Sergey V.

PY - 2016/8/1

Y1 - 2016/8/1

N2 - © 2016 Society of Chemical Industry Polymer bio-nanocomposites are widely used nowadays in various applications. One of the most promising polymers for producing such materials is poly(lactic acid) (PLA) filled with cellulose nanocrystals (CNCs). To increase the compatibility of hydrophobic PLA and hydrophilic cellulose, the surface of the latter can be chemically modified. Among the various surface modifications, the grafting of lactic acid oligomers (OLAs) is of special interest. In this paper, the first all-atom molecular dynamics simulation of nanocomposites of PLA filled with CNCs with surface-grafted OLAs is presented. The influence of the degree of modification of the CNCs with OLA chains on the PLA structure near the CNC surface and on the grafted OLA, as well as on the thermal and mechanical properties of the nanocomposites is studied. It is demonstrated that a 50% modification of CNCs with OLA chains leads to PLA expulsion from the CNC surface. © 2016 Society of Chemical Industry.

AB - © 2016 Society of Chemical Industry Polymer bio-nanocomposites are widely used nowadays in various applications. One of the most promising polymers for producing such materials is poly(lactic acid) (PLA) filled with cellulose nanocrystals (CNCs). To increase the compatibility of hydrophobic PLA and hydrophilic cellulose, the surface of the latter can be chemically modified. Among the various surface modifications, the grafting of lactic acid oligomers (OLAs) is of special interest. In this paper, the first all-atom molecular dynamics simulation of nanocomposites of PLA filled with CNCs with surface-grafted OLAs is presented. The influence of the degree of modification of the CNCs with OLA chains on the PLA structure near the CNC surface and on the grafted OLA, as well as on the thermal and mechanical properties of the nanocomposites is studied. It is demonstrated that a 50% modification of CNCs with OLA chains leads to PLA expulsion from the CNC surface. © 2016 Society of Chemical Industry.

KW - molecular dynamics

KW - nanocomposites

KW - polylactide

KW - polymer brush

UR - http://www.scopus.com/inward/record.url?scp=84979490046&partnerID=8YFLogxK

U2 - 10.1002/pi.5102

DO - 10.1002/pi.5102

M3 - Article

AN - SCOPUS:84979490046

VL - 65

SP - 892

EP - 898

JO - Polymer International

JF - Polymer International

SN - 0959-8103

IS - 8

ER -

ID: 144585930