Molecular Orientation in Model Asphalts Using Molecular Simulation

By Liqun Zhang and, M. Greenfield. 2007

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Molecular simulations were used to analyze orientations of molecules within model asphalt mixtures. After choosing typical compounds to represent resin, maltene, and asphaltene components, molecular orientations and structures in two ternary asphalt mixtures were studied. The following conclusions are obtained from analyzing simulation results:  (1) For nearest asphaltene molecules, orientations between neighboring molecules are affected by molecule structure and temperature. At high temperature, asphaltene molecules with long alkane branches prefer to pack almost parallel; at low temperatures, they prefer to pack almost perpendicular; at intermediate temperatures, they have a peak at around 40°. Highly aromatic asphaltene molecules prefer to stay almost parallel to each other at low temperatures and almost perpendicular at high temperatures. (2) Average orientation between neighboring molecules depends on distance between molecule centers of mass. Naphthalene, 1-methylnaphthalene, 2-methylnaphthalene, an...

Subfields: Analytical Chemistry, Civil and Structural Engineering, Nuclear and High Energy Physics

View Paper: https://www.semanticscholar.org/paper/6efc5e56b5c2394130b6dc95a5f6834869bee1e3