ISIS Neutron and Muon Source Data Journal

Polyaromatic Hydrocarbons: Understanding liquid structure for benchmarking of atomistic and coarse-grained simulations

Abstract: Asphaltenes are a complex and problematic fraction of crude oil that can precipitate, alter wettability and stabilise unwanted oil-in-water emulsions. Asphaltenes have a high proportion of aromatic carbon and heteroatoms (N, S, O) and are generally thought to consist of one (or more) polyaromatic hydrocarbon (PAH) cores with alkyl side chains. One of the primary mechanisms of aggregation is thought to come from graphite-like stacking of the aromatic cores, therefore an accurate understanding of PAH intermolecular interactions in disordered systems is crucial. In the proposed experiment we will study the liquid structure of the PAHs phenanthrene and pyrene and the structure of 1:7 solution of pyrene in benzene, or order to further understand the effect of increasing the size of aromatic and degree of condensation on the intermolecular structure observed.

Principal Investigator: Dr Tom Headen
Experimenter: Dr Guadalupe Jimenez Serratos
Experimenter: Professor Erich Muller
Experimenter: Mr K M Rizwanur Rahman
Experimenter: Dr Michael Hoepfner

DOI: 10.5286/ISIS.E.RB1820596

ISIS Experiment Number: RB1820596

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Tom Headen et al; (2018): Polyaromatic Hydrocarbons: Understanding liquid structure for benchmarking of atomistic and coarse-grained simulations, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1820596

Data is released under the CC-BY-4.0 license.