Journal
RSC ADVANCES
Volume 8, Issue 20, Pages 11134-11144Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7ra13101a
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Funding
- Petro China Scientific Research and Technology Development Project [2014A-1001]
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The self-organization of five model side-chain decorated polyaromatic asphaltene molecules with or without toluene solvent was investigated by means of atomistic molecular dynamic (MD) simulations. It was found that the organizational structure of polycyclic asphaltene molecules is significantly affected by the position and length of side chains. In the present study, two types of phase-separated stacking configurations, including the phase separated lamellar structure (PSLS) and the phase separated columnar structure (PSCS), were found. The PSLS and PSCS were also maintained in the presence of a small amount of toluene additive (30% wt fraction). When adding excess toluene molecules, the asphaltene molecules formed highly dispersed nanoaggregates. The dynamic properties of the - stacking structures in the PSLS and PSCS, as well as the nanoaggregates, were probed. It was found that the number and size of alkyl side chains significantly impacted the size and number of - stacking structures in the aggregates. Through tracking the structural evolution of the nanoaggregates, a possible dissociation mechanism of nanoaggregates is also suggested.
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