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Deformation of cellulose nanocrystals: entropy, internal energy and temperature dependence
KTH, Skolan för kemivetenskap (CHE), Fiber- och polymerteknik. KTH, Skolan för kemivetenskap (CHE), Centra, Wallenberg Wood Science Center.ORCID-id: 0000-0001-6732-2571
KTH, Skolan för kemivetenskap (CHE), Fiber- och polymerteknik. KTH, Skolan för kemivetenskap (CHE), Centra, Wallenberg Wood Science Center.
KTH, Skolan för kemivetenskap (CHE), Fiber- och polymerteknik. KTH, Skolan för kemivetenskap (CHE), Centra, Wallenberg Wood Science Center.ORCID-id: 0000-0001-5818-2378
2012 (engelsk)Inngår i: Cellulose (London), ISSN 0969-0239, E-ISSN 1572-882X, Vol. 19, nr 6, s. 1821-1836Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

An in-depth analysis was performed of the molecular deformation mechanisms in cellulose during axial stretching. For the first time, it was demonstrated that entropy affects the stiffness of cellulose nanocrystals significantly. This was achieved through Molecular Dynamics simulations of model nanocrystals subject to constant stress in the axial direction, for nanocrystals of varying lateral dimensions and at different temperatures. The simulations were analyzed in terms of Young's modulus E, which is a measure of the elastic response to applied stress. A weak but significant temperature dependence was shown, with partial derivative E/partial derivative T = -0.05 Gpa K-1 at room temperature, in agreement with experimental numbers. In order to analyze the respective contributions from internal energy and entropy, a decomposition of the total response of the free energy with respect to strain was made. It was shown that the decrease in E with increasing T is due to entropy, and that the magnitude of the decrease is 6-9 % at room temperature compared to the value at 0 K. This was also shown independently by a direct calculation of the vibrational entropy of the cellulose crystal. Finally, it was found that internal hydrogen bonds are contributing to the stiffness by 20 %, mainly by stabilizing the cellulose internal structure.

sted, utgiver, år, opplag, sider
2012. Vol. 19, nr 6, s. 1821-1836
Emneord [en]
Elastic modulus, Cellulose nanocrystals, Molecular dynamics, Temperature dependence
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Identifikatorer
URN: urn:nbn:se:kth:diva-106112DOI: 10.1007/s10570-012-9774-5ISI: 000310538300003Scopus ID: 2-s2.0-84868340201OAI: oai:DiVA.org:kth-106112DiVA, id: diva2:572905
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QC 20121129

Tilgjengelig fra: 2012-11-29 Laget: 2012-11-29 Sist oppdatert: 2017-12-07bibliografisk kontrollert

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Wohlert, JakobBerglund, Lars A.

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