United States Department of Transportation
i
Developing model asphalt systems using molecular simulation : final model.
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2009-09-01
[PDF-1.75 MB]
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Edition:Final; Jan. 2004-Nov. 2005
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Abstract:Computer based molecular simulations have been used towards developing simple mixture compositions whose
physical properties resemble those of real asphalts. First, Monte Carlo simulations with the OPLS all-atom force
field were used to predict the density, heat capacity, thermal expansion coefficient, and isothermal
compressibility for small molecules similar to compounds found in asphalts. Similar calculations were then
performed on a 3-component mixture for which detailed property measurements were available in the literature.
Good agreement between simulation predictions and experiment (literature values) was found in all cases.
Molecular dynamics simulations were then used to estimate the same properties for two asphalt-like mixtures.
Different molecules were chosen to reflect the maltene, resin, asphaltene components of an asphalt, with each
mixture based on a different asphaltene structure taken from the literature. Different density, glass transition, and
bulk modulus properties were found for the mixtures, indicating the effects of different asphaltene structures.
Distributions in molecular orientation between molecules were also calculated, to learn the extent of predicted
parallel vs. perpendicular ordering in the mixture. A key finding is that molecules tend to order ran
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