Upper bound on number average molecular weight of asphaltenes

Storm, David A.; DeCanio, Stephen J.; DeTar, Maureen M.; Nero, Vincent P.

doi:10.1016/0016-2361(90)90038-r

Cited by 63 publications

(39 citation statements)

References 5 publications

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“…Mullins [95], 30 1,7-dimethylnaphthalene, and 45 n-C 22 molecules. e two asphalt binder models consist of 21% asphaltenes and 59-60% aliphatics, which is consistent with the content of the total C/H ratio reported for a real asphalt [74,103]. ese asphalt binder models have been used in some research: the effect of fractions on the micromechanical behaviors of the asphalt binder [49], the influence of SBS modifier on molecular agglomeration behavior of the asphalt binder using the radial distribution function data [104], the micromechanism of self-healing behavior of the asphalt binder using the morphology of the molecules in the asphalt binder [105], and the interactive response between the asphalt binder and different aggregate [106].…”

Section: Advances In Civil Engineeringsupporting

confidence: 84%

The State-of-the-Art Review on Molecular Dynamics Simulation of Asphalt Binder

Wang

et al. 2018

Advances in Civil Engineering

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Asphalt pavement has been widely used in the world. As the main components of asphalt pavement, the asphalt binder is crucial to the service performance and life of the road. In the past decades, numerous studies were conducted on technical performance, aging, and modification of the asphalt binder. With the development of modern technology, it was discovered that the microscopic properties, aging mechanism, and modification mechanism of the asphalt binder affect the macroscopic performance of asphalt pavement significantly. As a new emerging powerful numerical tool, the molecular dynamics (MD) simulation has been developed to study the asphalt binder material from a micro perspective. Based on the previous studies, some average asphalt binder models, fractional asphalt binder models, aged asphalt binder models, and modifier models were proposed by many researchers, which have made remarkable progress in asphalt studies; the microproperties, aging mechanism, and modification mechanism of the asphalt binder can also be analyzed using the MD simulation. Overall, the state-of-the-art review provides a comprehensive view for the readers to better understand the development, establishment, and application of the asphalt molecular model.

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Section: Advances In Civil Engineeringsupporting

confidence: 84%

The State-of-the-Art Review on Molecular Dynamics Simulation of Asphalt Binder

Wang

et al. 2018

Advances in Civil Engineering

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“…Overall composition was chosen to resemble the total C/H ratio reported for a real asphalt. 34,35 In the asphaltene1-based system, we used 5 of a model asphaltene molecule suggested by Artok et al, 31 27 1,7-dimethylnaphthalene, and 41 n-C 22 molecules; in the asphaltene2-based system, we used 5 of a model asphaltene molecule suggested by Groenzin and Mullins, 32 35 1,7-dimethylnaphthalene, and 45 n-C 22 molecules.…”

Section: A Ternary Asphalt Systemsmentioning

confidence: 99%

Relaxation time, diffusion, and viscosity analysis of model asphalt systems using molecular simulation

Zhang

Greenfield

2007

The Journal of Chemical Physics

175

131

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Molecular dynamics simulation was used to calculate rotational relaxation time, diffusion coefficient, and zero-shear viscosity for a pure aromatic compound ͑naphthalene͒ and for aromatic and aliphatic components in model asphalt systems over a temperature range of 298-443 K. The model asphalt systems were chosen previously to represent real asphalt. Green-Kubo and Einstein methods were used to estimate viscosity at high temperature ͑443.15 K͒. Rotational relaxation times were calculated by nonlinear regression of orientation correlation functions to a modified Kohlrausch-Williams-Watts function. The Vogel-Fulcher-Tammann equation was used to analyze the temperature dependences of relaxation time, viscosity, and diffusion coefficient. The temperature dependences of viscosity and relaxation time were related using the Debye-Stokes-Einstein equation, enabling viscosity at low temperatures of two model asphalt systems to be estimated from high temperature ͑443.15 K͒ viscosity and temperature-dependent relaxation time results. Semiquantitative accuracy of such an equivalent temperature dependence was found for naphthalene. Diffusion coefficient showed a much smaller temperature dependence for all components in the model asphalt systems. Dimethylnaphthalene diffused the fastest while asphaltene molecules diffused the slowest. Neat naphthalene diffused faster than any component in model asphalts.

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“…Compositional Data for Ratawi Asphaltenes (fromStorm et al, 1990Storm et al, ,1991 VPO measurement in toluene at 50 OC.…”

mentioning

confidence: 99%

Imaging of Petroleum Asphaltenes Using Scanning Tunneling Microscopy

Watson¹,

Barteau²

1994

Ind. Eng. Chem. Res.

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Scanning tunneling microscopy (STM) was used to image Ratawi (neutral zone) asphaltenes deposited on highly oriented pyrolytic graphite (HOPG). STM images revealed the formation of ordered arrays covering hundreds of angstroms of the surface. Samples deposited from pyridine solutions above and below the critical micelle concentration were quite similar. The individual features imaged in these arrays were attributed to the termini of the pendant aliphatic chains known to be a part of the asphaltene molecular structure. The ordered arrays imaged were extremely flat and uniform, in contrast to the assumed molecular complexity and the absence of unique structure of asphaltenes. The formation of these ordered surface arrays is further evidence of the tendency of asphaltenes to self-associate.

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Upper bound on number average molecular weight of asphaltenes

Cited by 63 publications

References 5 publications

The State-of-the-Art Review on Molecular Dynamics Simulation of Asphalt Binder

The State-of-the-Art Review on Molecular Dynamics Simulation of Asphalt Binder

Relaxation time, diffusion, and viscosity analysis of model asphalt systems using molecular simulation

Imaging of Petroleum Asphaltenes Using Scanning Tunneling Microscopy

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