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dc.contributor.authorGallo, Adair
dc.contributor.authorFarinha, Andreia S. F.
dc.contributor.authorDinis, Miguel
dc.contributor.authorEmwas, Abdul-Hamid M.
dc.contributor.authorSantana, Adriano
dc.contributor.authorNielsen, Robert J.
dc.contributor.authorGoddard, William A.
dc.contributor.authorMishra, Himanshu
dc.date.accessioned2019-02-26T07:22:44Z
dc.date.available2019-02-26T07:22:44Z
dc.date.issued2018-12-21
dc.identifier.citationGallo A, Farinha ASF, Dinis M, Emwas A-H, Santana A, et al. (2019) The chemical reactions in electrosprays of water do not always correspond to those at the pristine air–water interface. Chemical Science. Available: http://dx.doi.org/10.1039/C8SC05538F.
dc.identifier.issn2041-6520
dc.identifier.issn2041-6539
dc.identifier.doi10.1039/C8SC05538F
dc.identifier.urihttp://hdl.handle.net/10754/631177
dc.description.abstractThe recent application of electrosprays to characterize the air–water interface, along with the reports on dramatically accelerated chemical reactions in aqueous electrosprays, have sparked a broad interest. Herein, we report on complementary laboratory and in silico experiments tracking the oligomerization of isoprene, an important biogenic gas, in electrosprays and isoprene–water emulsions to differentiate the contributions of interfacial effects from those of high voltages leading to charge-separation and concentration of reactants in the electrosprays. To this end, we employed electrospray ionization mass spectrometry, proton nuclear magnetic resonance, ab initio calculations and molecular dynamics simulations. We found that the oligomerization of isoprene in aqueous electrosprays involved minimally hydrated and highly reactive hydronium ions. Those conditions, however, are non-existent at pristine air–water interfaces and oil–water emulsions under normal temperature and pressure. Thus, electrosprays should be complemented with surface-specific platforms and theoretical methods to reliably investigate chemistries at the pristine air–water interface.
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (#OSR-2016-CRG5-2992). The authors thank Mr Ivan Gromicho, Scientific Illustrator at KAUST, for preparing Fig. 1. The authors also thank Professor Richard Saykally and Professor Evan Williams (University of California Berkeley), and Dr Manuel Monge Palacios (KAUST) for fruitful discussions. This research used the resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia.
dc.publisherRoyal Society of Chemistry (RSC)
dc.relation.urlhttps://pubs.rsc.org/en/content/articlelanding/2019/sc/c8sc05538f#!divAbstract
dc.rightsThis article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/
dc.titleThe chemical reactions in electrosprays of water do not always correspond to those at the pristine air–water interface
dc.typeArticle
dc.contributor.departmentBiological and Environmental Sciences and Engineering (BESE) Division
dc.contributor.departmentEnvironmental Science and Engineering Program
dc.contributor.departmentWater Desalination and Reuse Research Center (WDRC)
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentImaging and Characterization Core Lab
dc.identifier.journalChemical Science
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionDivision of Biological and Environmental Sciences (BESE), Saudi Arabia
dc.contributor.institutionWater Desalination and Reuse Center (WDRC), Saudi Arabia
dc.contributor.institutionMaterials and Process Simulation Center, California Institute of Technology, Pasadena, USA
kaust.personGallo, Adair
kaust.personFarinha, Andreia S. F.
kaust.personDinis, Miguel
kaust.personEmwas, Abdul-Hamid M.
kaust.personSantana, Adriano
kaust.personMishra, Himanshu
kaust.grant.numberOSR-2016-CRG5-2992
refterms.dateFOA2019-02-26T07:24:19Z


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