Cooee bitumen:

Chemical aging

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

We study chemical aging in “Cooee bitumen” using molecular dynamic simulations. This model bitumen is composed of four realistic molecule types: saturated hydrocarbon, resinous oil, resin, and asphaltene. The aging reaction is modelled by the chemical reaction: “2 resins → 1 asphaltene.” Molecular dynamic simulations of four bitumen compositions, obtained by a repeated application of the aging reaction, are performed. The stress autocorrelation function, the fluid structure, the rotational dynamics of the plane aromatic molecules, and the diffusivity of each molecule are determined for the four different compositions. The aging reaction causes a significant dynamics slowdown, which is correlated to the aggregation of asphaltene molecules in larger and dynamically slower nanoaggregates. Finally, a detailed description of the role of each molecule types in the aggregation and aging processes is given.
OriginalsprogEngelsk
TidsskriftJournal of Chemical Physics
Vol/bind139
Udgave nummer124506
Sider (fra-til)124506
Antal sider12
ISSN0021-9606
DOI
StatusUdgivet - 25 sep. 2013

Citer dette

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abstract = "We study chemical aging in “Cooee bitumen” using molecular dynamic simulations. This model bitumen is composed of four realistic molecule types: saturated hydrocarbon, resinous oil, resin, and asphaltene. The aging reaction is modelled by the chemical reaction: “2 resins → 1 asphaltene.” Molecular dynamic simulations of four bitumen compositions, obtained by a repeated application of the aging reaction, are performed. The stress autocorrelation function, the fluid structure, the rotational dynamics of the plane aromatic molecules, and the diffusivity of each molecule are determined for the four different compositions. The aging reaction causes a significant dynamics slowdown, which is correlated to the aggregation of asphaltene molecules in larger and dynamically slower nanoaggregates. Finally, a detailed description of the role of each molecule types in the aggregation and aging processes is given",
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Cooee bitumen: Chemical aging. / Lemarchand, Claire; Schrøder, Thomas; Dyre, J. C.; Hansen, Jesper Schmidt.

I: Journal of Chemical Physics, Bind 139, Nr. 124506, 25.09.2013, s. 124506.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Cooee bitumen:

T2 - Chemical aging

AU - Lemarchand, Claire

AU - Schrøder, Thomas

AU - Dyre, J. C.

AU - Hansen, Jesper Schmidt

PY - 2013/9/25

Y1 - 2013/9/25

N2 - We study chemical aging in “Cooee bitumen” using molecular dynamic simulations. This model bitumen is composed of four realistic molecule types: saturated hydrocarbon, resinous oil, resin, and asphaltene. The aging reaction is modelled by the chemical reaction: “2 resins → 1 asphaltene.” Molecular dynamic simulations of four bitumen compositions, obtained by a repeated application of the aging reaction, are performed. The stress autocorrelation function, the fluid structure, the rotational dynamics of the plane aromatic molecules, and the diffusivity of each molecule are determined for the four different compositions. The aging reaction causes a significant dynamics slowdown, which is correlated to the aggregation of asphaltene molecules in larger and dynamically slower nanoaggregates. Finally, a detailed description of the role of each molecule types in the aggregation and aging processes is given

AB - We study chemical aging in “Cooee bitumen” using molecular dynamic simulations. This model bitumen is composed of four realistic molecule types: saturated hydrocarbon, resinous oil, resin, and asphaltene. The aging reaction is modelled by the chemical reaction: “2 resins → 1 asphaltene.” Molecular dynamic simulations of four bitumen compositions, obtained by a repeated application of the aging reaction, are performed. The stress autocorrelation function, the fluid structure, the rotational dynamics of the plane aromatic molecules, and the diffusivity of each molecule are determined for the four different compositions. The aging reaction causes a significant dynamics slowdown, which is correlated to the aggregation of asphaltene molecules in larger and dynamically slower nanoaggregates. Finally, a detailed description of the role of each molecule types in the aggregation and aging processes is given

U2 - 10.1063/1.4821616

DO - 10.1063/1.4821616

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