Guanidine : A Highly Efficient Stabilizer in Atmospheric New-Particle Formation

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dc.contributor.author Myllys, Nanna
dc.contributor.author Ponkkonen, Tuomo
dc.contributor.author Passananti, Monica
dc.contributor.author Elm, Jonas
dc.contributor.author Vehkamäki, Hanna
dc.contributor.author Olenius, Tinja
dc.date.accessioned 2018-11-01T09:04:01Z
dc.date.available 2018-11-01T09:04:01Z
dc.date.issued 2018-05-24
dc.identifier.citation Myllys , N , Ponkkonen , T , Passananti , M , Elm , J , Vehkamäki , H & Olenius , T 2018 , ' Guanidine : A Highly Efficient Stabilizer in Atmospheric New-Particle Formation ' , Journal of Physical Chemistry A , vol. 122 , no. 20 , pp. 4717–4729 . https://doi.org/10.1021/acs.jpca.8b02507
dc.identifier.other PURE: 107252318
dc.identifier.other PURE UUID: b8e0910f-2583-4a2a-86ee-16332653e85c
dc.identifier.other Scopus: 85046454144
dc.identifier.other WOS: 000433403700004
dc.identifier.other ORCID: /0000-0002-5018-1255/work/46647768
dc.identifier.other ORCID: /0000-0003-0384-7277/work/46468340
dc.identifier.other ORCID: /0000-0003-4053-1191/work/46471431
dc.identifier.uri http://hdl.handle.net/10138/256026
dc.description.abstract The role of a strong organobase, guanidine, in sulfuric acid-driven new-particle formation is studied using state-of-the-art quantum chemical methods and molecular cluster formation simulations. Cluster formation mechanisms at the molecular level are resolved, and theoretical results on cluster stability are confirmed with mass spectrometer measurements. New-particle formation from guanidine and sulfuric acid molecules occurs without thermodynamic barriers under studied conditions, and clusters are growing close to a 1:1 composition of acid and base. Evaporation rates of the most stable clusters are extremely low, which can be explained by the proton transfers and symmetrical cluster structures. We compare the ability of guanidine and dimethylamine to enhance sulfuric acid-driven particle formation and show that more than 2000-fold concentration of dimethylamine is needed to yield as efficient particle formation as in the case of guanidine. At similar conditions, guanidine yields 8 orders of magnitude higher particle formation rates compared to dimethylamine. Highly basic compounds such as guanidine may explain experimentally observed particle formation events at low precursor vapor concentrations, whereas less basic and more abundant bases such as ammonia and amines are likely to explain measurements at high concentrations. en
dc.format.extent 25
dc.language.iso eng
dc.relation.ispartof Journal of Physical Chemistry A
dc.rights unspecified
dc.rights.uri info:eu-repo/semantics/openAccess
dc.subject 114 Physical sciences
dc.subject 1172 Environmental sciences
dc.subject MOLECULAR-ORBITAL METHODS
dc.subject AUTOXIDATION PRODUCT C6H8O7
dc.subject SECONDARY ORGANIC AEROSOL
dc.subject ION-INDUCED NUCLEATION
dc.subject GAUSSIAN-BASIS SETS
dc.subject SULFURIC-ACID
dc.subject IDENTITY APPROXIMATION
dc.subject DENSITY FUNCTIONALS
dc.subject WAVE-FUNCTIONS
dc.subject CLUSTERS
dc.title Guanidine : A Highly Efficient Stabilizer in Atmospheric New-Particle Formation en
dc.type Article
dc.contributor.organization Institute for Atmospheric and Earth System Research (INAR)
dc.contributor.organization Department of Physics
dc.description.reviewstatus Peer reviewed
dc.relation.doi https://doi.org/10.1021/acs.jpca.8b02507
dc.relation.issn 1089-5639
dc.rights.accesslevel openAccess
dc.type.version publishedVersion

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