Vis enkel innførsel

dc.contributor.authorLiu, Lan
dc.contributor.authorZhang, Rongya
dc.contributor.authorWang, Xi
dc.contributor.authorSimon, Sebastien Charles
dc.contributor.authorSjøblom, Johan
dc.contributor.authorXu, Zhenghe
dc.contributor.authorJiang, Bin
dc.date.accessioned2018-02-27T13:57:43Z
dc.date.available2018-02-27T13:57:43Z
dc.date.created2017-12-13T09:13:07Z
dc.date.issued2017
dc.identifier.citationEnergy & Fuels. 2017, 31 (4), 3465-3474.nb_NO
dc.identifier.issn0887-0624
dc.identifier.urihttp://hdl.handle.net/11250/2487454
dc.description.abstractNanoaggregation of three synthetic polyaromatic compounds, N-(1-hexylhepyl)-N′-(5-carboxylicpentyl)-perylene-3,4,9,10-tetracarboxylicbisimide (C5Pe), N-(1-undecyldodecyl)-N′-(5-carboxylicpentyl)-perylene-3,4,9,10-tetracarboxylbisimide (C5PeC11), and N,N′-bis(1-undecyldodecyl)perylene-3,4,9,10-tetracarboxylbisimide (BisAC11), individually or in their binary mixtures was studied under various solution conditions using electrospray ionization mass spectrometry (ESI–MS) and molecular dynamics (MD) simulation. The results from ESI–MS showed a significant enhancement in nanoaggregation of each individual component by increasing their concentration or heptane addition to toluene. Mixing a polyaromatic compound of longer aliphatic chain with a shorter chain polyaromatic compound in a given solvent was found to significantly reduce the apparent average nanoaggregation number. Replacing the −COOH group with an aliphatic group induced further steric hindrance to nanoaggregation of polyaromatic cores in the mixture. The results from MD simulations showed a similar trend of reducing nanoaggregation by mixing of two different polyaromatic compounds. The results of MD simulation further revealed that π–π stacking between polyaromatic cores is the major driving force for nanoaggregation, while steric repulsion and strong solvation of longer aliphatic chains connected to the polyaromatic core hinder nanoaggregation of polyaromatic compounds studied. The results from this study provide a scientific basis for controlling nanoaggregation of polyaromatic compounds and shed light on understanding the observed aggregation of asphaltenes in crude oil.nb_NO
dc.language.isoengnb_NO
dc.publisherAmerican Chemical Societynb_NO
dc.relation.urihttp://pubs.acs.org/doi/10.1021/acs.energyfuels.6b03029
dc.titleInteractions of Polyaromatic Compounds. Part 1: Nanoaggregation Probed by Electrospray Ionization Mass Spectrometry and Molecular Dynamics Simulationnb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.description.versionacceptedVersionnb_NO
dc.source.pagenumber3465-3474nb_NO
dc.source.volume31nb_NO
dc.source.journalEnergy & Fuelsnb_NO
dc.source.issue4nb_NO
dc.identifier.doi10.1021/acs.energyfuels.6b03029
dc.identifier.cristin1526560
dc.relation.projectNorges forskningsråd: 234112nb_NO
dc.description.localcode© 2017. This is the authors' accepted and refereed manuscript to the article. Locked until 8.2.2018 due to copyright restrictions. The final authenticated version is available online at: https://pubs.acs.org/doi/10.1021/acs.energyfuels.6b03029nb_NO
cristin.unitcode194,66,30,0
cristin.unitnameInstitutt for kjemisk prosessteknologi
cristin.ispublishedtrue
cristin.fulltextoriginal
cristin.fulltextpreprint
cristin.qualitycode2


Tilhørende fil(er)

Thumbnail

Denne innførselen finnes i følgende samling(er)

Vis enkel innførsel