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Atomistic molecular dynamics simulations on the interaction of TEMPO-oxidized cellulose nanofibrils in water

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Atomistic molecular dynamics simulations on the interaction of TEMPO-oxidized cellulose nanofibrils in water. / Paajanen, Antti; Sonavane, Yogesh; Ignasiak, Dominika; Ketoja, Jukka A.; Maloney, Thaddeus; Paavilainen, Sami.

julkaisussa: Cellulose, Vuosikerta 23, Nro 6, 28.09.2016, s. 3449–3462.

Tutkimustuotosvertaisarvioitu

Harvard

Paajanen, A, Sonavane, Y, Ignasiak, D, Ketoja, JA, Maloney, T & Paavilainen, S 2016, 'Atomistic molecular dynamics simulations on the interaction of TEMPO-oxidized cellulose nanofibrils in water', Cellulose, Vuosikerta. 23, Nro 6, Sivut 3449–3462. https://doi.org/10.1007/s10570-016-1076-x

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Author

Paajanen, Antti ; Sonavane, Yogesh ; Ignasiak, Dominika ; Ketoja, Jukka A. ; Maloney, Thaddeus ; Paavilainen, Sami. / Atomistic molecular dynamics simulations on the interaction of TEMPO-oxidized cellulose nanofibrils in water. Julkaisussa: Cellulose. 2016 ; Vuosikerta 23, Nro 6. Sivut 3449–3462.

Bibtex - Lataa

@article{6edbcb06e2194bd0ad7c75b78c973e38,
title = "Atomistic molecular dynamics simulations on the interaction of TEMPO-oxidized cellulose nanofibrils in water",
abstract = "Atomistic molecular dynamics simulations were carried out to obtain information on the rheological, aggregation and disintegration properties of carboxylated (TEMPO-oxidized) cellulose nanofibrils with different functionalization levels. The magnitude of the inter-fibril interaction was quantified for parallel nanofibrils using the umbrella sampling method. The obtained potential of mean force was found highly sensitive to the charge configuration for intermediate functionalization levels. This feature was further studied with an electrostatic model for similar charge configurations and system periodicity as in the case of the molecular dynamics simulations. The electrostatic contribution of the charged surfaces varied from repulsive to attractive depending on the distribution of the carboxylate groups and nearby counter-ions, as well as the distance between the fibrils. The simulated deviations from average behavior for single fibrils in both models suggest heterogeneity in their aggregation and disintegration behavior. This was seen in disintegration experiments, where the differences in disintegration energy and in the structural variation qualitatively agreed with the model predictions. As to aggregation behavior, the studied case with parallel fibrils reflects the upper boundary of the repulsive interaction.",
keywords = "Cellulose nanofibril, Electrostatic interaction, Functionalization, Molecular dynamics, TEMPO-oxidation",
author = "Antti Paajanen and Yogesh Sonavane and Dominika Ignasiak and Ketoja, {Jukka A.} and Thaddeus Maloney and Sami Paavilainen",
note = "INT=fys,{"}Ignasiak, Dominika{"}",
year = "2016",
month = "9",
day = "28",
doi = "10.1007/s10570-016-1076-x",
language = "English",
volume = "23",
pages = "3449–3462",
journal = "Cellulose",
issn = "0969-0239",
publisher = "Springer Verlag",
number = "6",

}

RIS (suitable for import to EndNote) - Lataa

TY - JOUR

T1 - Atomistic molecular dynamics simulations on the interaction of TEMPO-oxidized cellulose nanofibrils in water

AU - Paajanen, Antti

AU - Sonavane, Yogesh

AU - Ignasiak, Dominika

AU - Ketoja, Jukka A.

AU - Maloney, Thaddeus

AU - Paavilainen, Sami

N1 - INT=fys,"Ignasiak, Dominika"

PY - 2016/9/28

Y1 - 2016/9/28

N2 - Atomistic molecular dynamics simulations were carried out to obtain information on the rheological, aggregation and disintegration properties of carboxylated (TEMPO-oxidized) cellulose nanofibrils with different functionalization levels. The magnitude of the inter-fibril interaction was quantified for parallel nanofibrils using the umbrella sampling method. The obtained potential of mean force was found highly sensitive to the charge configuration for intermediate functionalization levels. This feature was further studied with an electrostatic model for similar charge configurations and system periodicity as in the case of the molecular dynamics simulations. The electrostatic contribution of the charged surfaces varied from repulsive to attractive depending on the distribution of the carboxylate groups and nearby counter-ions, as well as the distance between the fibrils. The simulated deviations from average behavior for single fibrils in both models suggest heterogeneity in their aggregation and disintegration behavior. This was seen in disintegration experiments, where the differences in disintegration energy and in the structural variation qualitatively agreed with the model predictions. As to aggregation behavior, the studied case with parallel fibrils reflects the upper boundary of the repulsive interaction.

AB - Atomistic molecular dynamics simulations were carried out to obtain information on the rheological, aggregation and disintegration properties of carboxylated (TEMPO-oxidized) cellulose nanofibrils with different functionalization levels. The magnitude of the inter-fibril interaction was quantified for parallel nanofibrils using the umbrella sampling method. The obtained potential of mean force was found highly sensitive to the charge configuration for intermediate functionalization levels. This feature was further studied with an electrostatic model for similar charge configurations and system periodicity as in the case of the molecular dynamics simulations. The electrostatic contribution of the charged surfaces varied from repulsive to attractive depending on the distribution of the carboxylate groups and nearby counter-ions, as well as the distance between the fibrils. The simulated deviations from average behavior for single fibrils in both models suggest heterogeneity in their aggregation and disintegration behavior. This was seen in disintegration experiments, where the differences in disintegration energy and in the structural variation qualitatively agreed with the model predictions. As to aggregation behavior, the studied case with parallel fibrils reflects the upper boundary of the repulsive interaction.

KW - Cellulose nanofibril

KW - Electrostatic interaction

KW - Functionalization

KW - Molecular dynamics

KW - TEMPO-oxidation

U2 - 10.1007/s10570-016-1076-x

DO - 10.1007/s10570-016-1076-x

M3 - Article

VL - 23

SP - 3449

EP - 3462

JO - Cellulose

JF - Cellulose

SN - 0969-0239

IS - 6

ER -