Analyzing properties of model asphalts using molecular simulation
By Liqun Zhang, M. Greenfield. 2007
285 citations recorded by the source corpus.
Molecular simulations have been used to estimate the properties of three-component mixtures whose constituents were chosen to represent the chemical families found in paving asphalts. Naphthene aromatics and saturates were represented by 1,7-dimethylnaphthalene and n-C22, respectively. Two different asphaltene model structures were considered. The first has a large aromatic core with a few short side chains; the second contains a moderate size aromatic core with larger branches. Both types have been proposed in the recent literature based on experimental characterizations of asphaltene fractions. Properties calculated from atomistic molecular simulations of the mixtures include density and isothermal compressibility (inverse of bulk modulus). The thermodynamic properties suggest a high-frequency glass transition above 25 °C for both model mixtures. The mixture based on the more aromatic asphaltene shows a more pronounced transition and has a higher bulk modulus. For a polymer-modified model asphalt, the c...
Subfields: Analytical Chemistry, Biomedical Engineering, Civil and Structural Engineering
View Paper: https://www.semanticscholar.org/paper/3567bdf207b02e197f833ba021c8259df4b85ac0
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Citations in the corpus
- MCCCS Towhee: a tool for Monte Carlo molecular simulation (2013, methodology): “[121,122,125, 127,133,134] Fluid properties were also studied using the single-box isobaric–isothermal ensemble to compute liquid densities,[141,142] and mixing properties for Xe with alkanes.”
- Molecular dynamics simulation of asphalt-aggregate interface adhesion strength with moisture effect (2017, methodology): “The numbers of molecules were specially chosen to keep the overall composition close to the total C/H ratio for real asphalt as suggested by Zhang and Greenfield (2007a, 2007b).”