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Aggregation of model asphaltenes: a molecular dynamics study.

J L L F S Costa1, D Simionesie, Z J Zhang

  • 1Department of Chemical and Process Engineering, University of Strathclyde, James Weir Building, 75 Montrose Street, Glasgow G1 1XJ, UK. Curso de Engenharia Química, Universidade Federal de Alagoas, Campus A.C. Simões, Maceió, AL 57072-900, Brazil.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|July 29, 2016
PubMed
Summary
This summary is machine-generated.

Model asphaltenes with regular side chains resist aggregation, unlike those with fewer chains. This study reveals crucial molecular design rules for mimicking complex asphaltene behavior in oil.

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Area of Science:

  • Petroleum chemistry
  • Molecular modeling
  • Organic chemistry

Background:

  • Asphaltenes are complex polyaromatic molecules found in crude oil.
  • Their aggregation causes significant challenges in oil production and processing.
  • Understanding asphaltene aggregation is crucial for the petroleum industry.

Purpose of the Study:

  • To investigate the aggregation behavior of a model asphaltene molecule.
  • To explore the influence of molecular structure on asphaltene aggregation.
  • To identify design principles for effective asphaltene model systems.

Main Methods:

  • Utilized molecular dynamics simulations.
  • Studied the hexa-tert-butylhexa-peri-hexabenzocoronene (HTBHBC) molecule.
  • Compared aggregation of HTBHBC with a modified version (3 side chains).

Main Results:

  • Regularly arranged side chains on HTBHBC significantly restrict aggregation.
  • The formation of strongly-bound dimers was prevented in HTBHBC.
  • A modified molecule with fewer side chains readily formed dimers.

Conclusions:

  • Molecular structure, specifically side chain arrangement, dictates asphaltene aggregation.
  • Model systems require specific design rules to accurately mimic asphaltene behavior.
  • Findings provide insights into controlling asphaltene precipitation in oil recovery.