Developing model asphalt systems using molecular simulation : final model.

Details

• Creators:
  Greenfield, Michael L. ; Zhang, Liqun
• Corporate Creators:
  University of Rhode Island
• Corporate Contributors:
  University of Rhode Island. Dept. of Chemical Engineering
• Subject/TRT Terms:
  • Asphalt mixtures
  • Asphalt additives
  • Asphalt content
  • Molecular structure
  • Simulation
  • Pavements, Asphalt--Performance--Mathematical models
  • Asphalt--Mechanical properties
  • Asphalt--Performance
• Publication/ Report Number:
  000216
• Resource Type:
  Tech Report
• Geographical Coverage:
  Rhode Island
• Edition:
  Final; Jan. 2004-Nov. 2005
• Corporate Publisher:
  University of Rhode Island. Transportation Center
• 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
  More +
• Format:
  PDF
• Funding:
  URI 2301 0000216, 2301 0000259
• Download URL:
  https://rosap.ntl.bts.gov/view/dot/16792/dot_16792_DS1.pdf
• File Type:
  [PDF - 1.75 MB]
• Collection(s):
  University Transportation Centers ; US Transportation Collection
• Main Document Checksum:
  urn:sha256:5f9cf4ef1541ac9be53a7fb8f44cf65708df2dad3fdd7fa58765ce9171062d9f