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

DOI

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.

Identifier
DOI https://doi.org/10.5286/ISIS.E.99692687
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/99692687
Provenance
Creator Dr Guadalupe Jimenez Serratos; Professor Erich Muller; Mr K M Rizwanur Rahman; Dr Tom Headen; Dr Michael Hoepfner
Publisher ISIS Neutron and Muon Source
Publication Year 2021
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Chemistry; Natural Sciences
Temporal Coverage Begin 2018-12-07T09:00:00Z
Temporal Coverage End 2018-12-10T09:00:00Z