Aggregation of model asphaltenes – a molecular dynamics study

Costa, J L L F S and Simionesie, D and Zhang, Z J and Mulheran, P A (2016) Aggregation of model asphaltenes – a molecular dynamics study. Journal of Physics: Condensed Matter, 28 (39). pp. 1-8. ISSN 0953-8984 (https://doi.org/10.1088/0953-8984/28/39/394002)

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Abstract

Natural asphaltenes are defined as polyaromatic compounds whose chemical composition and structure is dependent on its geological origin and production history, hence are regarded as complex molecules with aromatic cores and aliphatic tails that occur in the heaviest fraction of crude oil. The aggregation of asphaltenes presents a range of technical challenges to the production and processing of oil. In this work we study the behaviour of the model asphaltene-like molecule hexa-tert-butylhexa-peri-hexabenzocoronene (HTBHBC) using molecular dynamics simulation. It was found that the regular arrangement of the tert-butyl side chains prevents the formation of strongly-bound dimers by severely restricting the configurational space of the aggregation pathway. In contrast, a modified molecule with only 3 side chains is readily able to form dimers. This work therefore confirms the influence of the molecular structure of polyaromatic compounds on their aggregation mechanism, and reveals the unexpected design rules required for model systems that can mimic the behavior of asphaltenes.

ORCID iDs

Costa, J L L F S, Simionesie, D, Zhang, Z J and Mulheran, P A ORCID logoORCID: https://orcid.org/0000-0002-9469-8010;
  • Item type:Article
    ID code:56779
    Dates:
    Date
    Event
    28 July 2016
    Published
    28 June 2016
    Accepted
    1 February 2016
    Submitted
    Notes:This is an author-created, un-copyedited version of an article accepted for publication/published in Journal of Physics: Condensed Matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at http://iopscience.iop.org/journal/0953-8984. © 2016 IOP Publishing Ltd J L L F S Costa et al 2016 J. Phys.: Condens. Matter 28 394002, DOI 10.1088/0953-8984/28/39/394002
    Subjects:Technology > Chemical technology
    Department:Faculty of Engineering > Chemical and Process Engineering
    Depositing user: Pure Administrator
    Date deposited:29 Jun 2016 15:09
    Last modified:11 Nov 2024 11:26
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/56779
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