Non-Newtonian behavior and molecular structure of Cooee bitumen under shear flow

A non-equilibrium molecular dynamics study

Claire Lemarchand, Nicholas Bailey, Peter Daivis, Billy Todd, Jesper Schmidt Hansen

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

Resumé

The rheology and molecular structure of a model bitumen (Cooee bitumen) under shear are investigated in the non-Newtonian regime using non-equilibrium molecular dynamics simulations. The shear viscosity, normal stress differences, and pressure of the bitumen mixture are computed at different shear rates and different temperatures. The model bitumen is shown to be a shear-thinning fluid at all temperatures. In addition, the Cooee model is able to reproduce experimental results showing the formation of nanoaggregates composed of stacks of flat aromatic molecules in bitumen. These nanoaggregates are immersed in a solvent of saturated hydrocarbon molecules. At a fixed temperature, the shear-shinning behavior is related not only to the inter- and intramolecular alignments of the solvent molecules but also to the decrease of the average size of the nanoaggregates at high shear rates. The variation of the viscosity with temperature at different shear rates is also related to the size and relative composition of the nanoaggregates. The slight anisotropy of the whole sample due to the nanoaggregates is considered and quantified. Finally, the position of bitumen mixtures in the broad literature of complex systems such as colloidal suspensions, polymer solutions, and associating polymer networks is discussed
OriginalsprogEngelsk
Artikelnummer244501
TidsskriftJournal of Chemical Physics
Vol/bind142
ISSN0021-9606
DOI
StatusUdgivet - 2015

Citer dette

Lemarchand, Claire ; Bailey, Nicholas ; Daivis, Peter ; Todd, Billy ; Hansen, Jesper Schmidt. / Non-Newtonian behavior and molecular structure of Cooee bitumen under shear flow : A non-equilibrium molecular dynamics study. I: Journal of Chemical Physics. 2015 ; Bind 142.
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title = "Non-Newtonian behavior and molecular structure of Cooee bitumen under shear flow: A non-equilibrium molecular dynamics study",
abstract = "The rheology and molecular structure of a model bitumen (Cooee bitumen) under shear are investigated in the non-Newtonian regime using non-equilibrium molecular dynamics simulations. The shear viscosity, normal stress differences, and pressure of the bitumen mixture are computed at different shear rates and different temperatures. The model bitumen is shown to be a shear-thinning fluid at all temperatures. In addition, the Cooee model is able to reproduce experimental results showing the formation of nanoaggregates composed of stacks of flat aromatic molecules in bitumen. These nanoaggregates are immersed in a solvent of saturated hydrocarbon molecules. At a fixed temperature, the shear-shinning behavior is related not only to the inter- and intramolecular alignments of the solvent molecules but also to the decrease of the average size of the nanoaggregates at high shear rates. The variation of the viscosity with temperature at different shear rates is also related to the size and relative composition of the nanoaggregates. The slight anisotropy of the whole sample due to the nanoaggregates is considered and quantified. Finally, the position of bitumen mixtures in the broad literature of complex systems such as colloidal suspensions, polymer solutions, and associating polymer networks is discussed",
author = "Claire Lemarchand and Nicholas Bailey and Peter Daivis and Billy Todd and Hansen, {Jesper Schmidt}",
year = "2015",
doi = "10.1063/1.4922831",
language = "English",
volume = "142",
journal = "Journal of Chemical Physics",
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Lemarchand, C, Bailey, N, Daivis, P, Todd, B & Hansen, JS 2015, 'Non-Newtonian behavior and molecular structure of Cooee bitumen under shear flow: A non-equilibrium molecular dynamics study', Journal of Chemical Physics, bind 142, 244501. https://doi.org/10.1063/1.4922831

Non-Newtonian behavior and molecular structure of Cooee bitumen under shear flow : A non-equilibrium molecular dynamics study. / Lemarchand, Claire; Bailey, Nicholas; Daivis, Peter; Todd, Billy; Hansen, Jesper Schmidt.

I: Journal of Chemical Physics, Bind 142, 244501, 2015.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

TY - JOUR

T1 - Non-Newtonian behavior and molecular structure of Cooee bitumen under shear flow

T2 - A non-equilibrium molecular dynamics study

AU - Lemarchand, Claire

AU - Bailey, Nicholas

AU - Daivis, Peter

AU - Todd, Billy

AU - Hansen, Jesper Schmidt

PY - 2015

Y1 - 2015

N2 - The rheology and molecular structure of a model bitumen (Cooee bitumen) under shear are investigated in the non-Newtonian regime using non-equilibrium molecular dynamics simulations. The shear viscosity, normal stress differences, and pressure of the bitumen mixture are computed at different shear rates and different temperatures. The model bitumen is shown to be a shear-thinning fluid at all temperatures. In addition, the Cooee model is able to reproduce experimental results showing the formation of nanoaggregates composed of stacks of flat aromatic molecules in bitumen. These nanoaggregates are immersed in a solvent of saturated hydrocarbon molecules. At a fixed temperature, the shear-shinning behavior is related not only to the inter- and intramolecular alignments of the solvent molecules but also to the decrease of the average size of the nanoaggregates at high shear rates. The variation of the viscosity with temperature at different shear rates is also related to the size and relative composition of the nanoaggregates. The slight anisotropy of the whole sample due to the nanoaggregates is considered and quantified. Finally, the position of bitumen mixtures in the broad literature of complex systems such as colloidal suspensions, polymer solutions, and associating polymer networks is discussed

AB - The rheology and molecular structure of a model bitumen (Cooee bitumen) under shear are investigated in the non-Newtonian regime using non-equilibrium molecular dynamics simulations. The shear viscosity, normal stress differences, and pressure of the bitumen mixture are computed at different shear rates and different temperatures. The model bitumen is shown to be a shear-thinning fluid at all temperatures. In addition, the Cooee model is able to reproduce experimental results showing the formation of nanoaggregates composed of stacks of flat aromatic molecules in bitumen. These nanoaggregates are immersed in a solvent of saturated hydrocarbon molecules. At a fixed temperature, the shear-shinning behavior is related not only to the inter- and intramolecular alignments of the solvent molecules but also to the decrease of the average size of the nanoaggregates at high shear rates. The variation of the viscosity with temperature at different shear rates is also related to the size and relative composition of the nanoaggregates. The slight anisotropy of the whole sample due to the nanoaggregates is considered and quantified. Finally, the position of bitumen mixtures in the broad literature of complex systems such as colloidal suspensions, polymer solutions, and associating polymer networks is discussed

U2 - 10.1063/1.4922831

DO - 10.1063/1.4922831

M3 - Journal article

VL - 142

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

M1 - 244501

ER -

Lemarchand C, Bailey N, Daivis P, Todd B, Hansen JS. Non-Newtonian behavior and molecular structure of Cooee bitumen under shear flow: A non-equilibrium molecular dynamics study. Journal of Chemical Physics. 2015;142. 244501. https://doi.org/10.1063/1.4922831

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