Journal ArticleDOI
Computational approaches for efficiently modelling of small atmospheric clusters
Jonas Elm,Kurt V. Mikkelsen +1 more
TLDR
In this article, the authors investigate how different DFT functionals (M06-2X, PW91, ω B97X-D) and basis sets affect the thermal contribution to the Gibbs free energy and single point energy.About:
This article is published in Chemical Physics Letters.The article was published on 2014-11-05. It has received 71 citations till now. The article focuses on the topics: Gibbs free energy & Coupled cluster.read more
Citations
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Journal ArticleDOI
Ion-induced nucleation of pure biogenic particles
Jasper Kirkby,Jasper Kirkby,Jonathan Duplissy,Jonathan Duplissy,Kamalika Sengupta,Carla Frege,Hamish Gordon,Christina Williamson,Christina Williamson,Martin Heinritzi,Martin Heinritzi,Mario Simon,Chao Yan,Joao Almeida,Joao Almeida,Jasmin Tröstl,Tuomo Nieminen,Tuomo Nieminen,Ismael K. Ortega,Robert Wagner,Alexey Adamov,António Amorim,Anne-Kathrin Bernhammer,F. Bianchi,F. Bianchi,Martin Breitenlechner,Sophia Brilke,Xuemeng Chen,J. S. Craven,Antonio Dias,Sebastian Ehrhart,Sebastian Ehrhart,Richard C. Flagan,Alessandro Franchin,Claudia Fuchs,Roberto Guida,Jani Hakala,Christopher R. Hoyle,Tuija Jokinen,Heikki Junninen,Juha Kangasluoma,Jaeseok Kim,Jaeseok Kim,Manuel Krapf,Andreas Kürten,Ari Laaksonen,Ari Laaksonen,Katrianne Lehtipalo,Katrianne Lehtipalo,Vladimir Makhmutov,Serge Mathot,Ugo Molteni,Antti Onnela,Otso Peräkylä,Felix Piel,Tuukka Petäjä,Arnaud P. Praplan,Kirsty J. Pringle,Alexandru Rap,N. A. D. Richards,Ilona Riipinen,Matti P. Rissanen,Linda Rondo,Nina Sarnela,Siegfried Schobesberger,Siegfried Schobesberger,Catherine E. Scott,John H. Seinfeld,Mikko Sipilä,Mikko Sipilä,Gerhard Steiner,Gerhard Steiner,Gerhard Steiner,Yuri Stozhkov,Frank Stratmann,António Tomé,Annele Virtanen,Alexander L. Vogel,Andrea Christine Wagner,Paul E. Wagner,Ernest Weingartner,Daniela Wimmer,Daniela Wimmer,Paul M. Winkler,Penglin Ye,Xuan Zhang,Armin Hansel,Josef Dommen,Neil M. Donahue,Douglas R. Worsnop,Douglas R. Worsnop,Urs Baltensperger,Markku Kulmala,Markku Kulmala,Kenneth S. Carslaw,Joachim Curtius +95 more
TL;DR: Ion-induced nucleation of pure organic particles constitutes a potentially widespread source of aerosol particles in terrestrial environments with low sulfuric acid pollution.
Journal ArticleDOI
Modeling the formation and growth of atmospheric molecular clusters: A review
Jonas Elm,Jakub Kubečka,Vitus Besel,Matias J. Jääskeläinen,Roope Halonen,Theo Kurtén,Hanna Vehkamäki +6 more
TL;DR: A review of state-of-the-art quantum chemical methods and cluster distribution dynamics models that are applied to study the formation and growth of atmospheric molecular clusters can be found in this paper.
Journal ArticleDOI
Coupled Cluster Evaluation of the Stability of Atmospheric Acid-Base Clusters with up to 10 Molecules.
TL;DR: The DLPNO method is applied to large acid - base clusters consisting of up to 10 molecules, which have previously been out of reach with accurate coupled cluster methods, to better mimic the canonical coupled cluster calculations.
Journal ArticleDOI
Basis set convergence of the binding energies of strongly hydrogen-bonded atmospheric clusters
Jonas Elm,Kasper Kristensen +1 more
TL;DR: It is found that the use of the F12 corrections is of utter importance for obtaining converged binding energies, and a pragmatic approach is identified, relying solely on a series of double-ζ basis set calculations, for obtaining results in remarkably good agreement with the CBS estimate.
Journal ArticleDOI
Diamines Can Initiate New Particle Formation in the Atmosphere.
TL;DR: It is found that putrescine significantly enhances the formation of new particles compared to dimethylamine, suggesting that diamines, or related compounds with high basicity, might be important species in forming the initial cluster with sulfuric acid and subsequently more abundant amines with lower basicity can assist in the new particle formation process by attaching to the sulfuric Acid-diamine nucleus.
References
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Journal ArticleDOI
Semiempirical GGA-type density functional constructed with a long-range dispersion correction.
TL;DR: A new density functional of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed, based on Becke's power‐series ansatz from 1997, and is explicitly parameterized by including damped atom‐pairwise dispersion corrections of the form C6 · R−6.
Journal ArticleDOI
A large source of low-volatility secondary organic aerosol
Mikael Ehn,Joel A. Thornton,Einhard Kleist,Mikko Sipilä,Heikki Junninen,Iida Pullinen,Monika Springer,Florian Rubach,Ralf Tillmann,Ben H. Lee,Felipe D. Lopez-Hilfiker,S. Andres,Ismail-Hakki Acir,Matti P. Rissanen,Tuija Jokinen,Siegfried Schobesberger,Juha Kangasluoma,Jenni Kontkanen,Tuomo Nieminen,Theo Kurtén,Lasse B. Nielsen,Solvejg Jørgensen,Henrik G. Kjaergaard,Manjula R. Canagaratna,Miikka Dal Maso,Torsten Berndt,Tuukka Petäjä,Andreas Wahner,Veli-Matti Kerminen,Markku Kulmala,Douglas R. Worsnop,Juergen Wildt,Thomas F. Mentel +32 more
TL;DR: It is found that a direct pathway leads from several biogenic VOCs, such as monoterpenes, to the formation of large amounts of extremely low-volatility vapours, helping to explain the discrepancy between the observed atmospheric burden of secondary organic aerosol and that reported by many model studies.
Journal ArticleDOI
Direct observations of atmospheric aerosol nucleation.
Markku Kulmala,Jenni Kontkanen,Heikki Junninen,Katrianne Lehtipalo,Hanna E. Manninen,Tuomo Nieminen,Tuomo Nieminen,Tuukka Petäjä,Mikko Sipilä,Siegfried Schobesberger,Pekka Rantala,Alessandro Franchin,Tuija Jokinen,Emma Järvinen,Mikko Äijälä,Juha Kangasluoma,Jani Hakala,P. P. Aalto,Pauli Paasonen,Jyri Mikkilä,Joonas Vanhanen,Juho Aalto,Hannele Hakola,Ulla Makkonen,Taina Ruuskanen,Roy L. Mauldin,Roy L. Mauldin,Jonathan Duplissy,Hanna Vehkamäki,Jaana Bäck,Aki Kortelainen,Ilona Riipinen,Theo Kurtén,Murray V. Johnston,James N. Smith,James N. Smith,Mikael Ehn,Mikael Ehn,Thomas F. Mentel,Kari E. J. Lehtinen,Kari E. J. Lehtinen,Ari Laaksonen,Ari Laaksonen,Veli-Matti Kerminen,Douglas R. Worsnop +44 more
TL;DR: Three separate size regimes below 2-nm diameter are identified that build up a physically, chemically, and dynamically consistent framework on atmospheric nucleation—more specifically, aerosol formation via neutral pathways.
Journal ArticleDOI
Molecular understanding of sulphuric acid-amine particle nucleation in the atmosphere
Joao Almeida,Joao Almeida,Siegfried Schobesberger,Andreas Kürten,Ismael K. Ortega,Oona Kupiainen-Määttä,Arnaud P. Praplan,Alexey Adamov,António Amorim,F. Bianchi,Martin Breitenlechner,A. David,Josef Dommen,Neil M. Donahue,Andrew J. Downard,Eimear M. Dunne,Jonathan Duplissy,Sebastian Ehrhart,Richard C. Flagan,Alessandro Franchin,Roberto Guida,Jani Hakala,Armin Hansel,Martin Heinritzi,Henning Henschel,Tuija Jokinen,Heikki Junninen,Maija Kajos,Juha Kangasluoma,Helmi Keskinen,Agnieszka Kupc,Theo Kurtén,Alexander N. Kvashin,Ari Laaksonen,Ari Laaksonen,Katrianne Lehtipalo,Markus Leiminger,Johannes Leppä,Ville Loukonen,Vladimir Makhmutov,Serge Mathot,Matthew J. McGrath,Tuomo Nieminen,Tuomo Nieminen,Tinja Olenius,Antti Onnela,Tuukka Petäjä,Francesco Riccobono,Ilona Riipinen,Matti P. Rissanen,Linda Rondo,Taina Ruuskanen,Filipe Duarte Santos,Nina Sarnela,Simon Schallhart,R. Schnitzhofer,John H. Seinfeld,Mario Simon,Mikko Sipilä,Mikko Sipilä,Yuri Stozhkov,Frank Stratmann,António Tomé,Jasmin Tröstl,Georgios Tsagkogeorgas,Petri Vaattovaara,Yrjö Viisanen,Annele Virtanen,Aron Vrtala,Paul E. Wagner,Ernest Weingartner,Heike Wex,Christina Williamson,Daniela Wimmer,Daniela Wimmer,Penglin Ye,Taina Yli-Juuti,Kenneth S. Carslaw,Markku Kulmala,Markku Kulmala,Joachim Curtius,Urs Baltensperger,Douglas R. Worsnop,Hanna Vehkamäki,Jasper Kirkby,Jasper Kirkby +85 more
TL;DR: The results show that, in regions of the atmosphere near amine sources, both amines and sulphur dioxide should be considered when assessing the impact of anthropogenic activities on particle formation.
Journal ArticleDOI
Oxidation products of biogenic emissions contribute to nucleation of atmospheric particles.
Francesco Riccobono,Siegfried Schobesberger,Catherine E. Scott,Josef Dommen,Ismael K. Ortega,Linda Rondo,Joao Almeida,António Amorim,F. Bianchi,Martin Breitenlechner,A. David,Andrew J. Downard,Eimear M. Dunne,Jonathan Duplissy,Jonathan Duplissy,Sebastian Ehrhart,Richard C. Flagan,Alessandro Franchin,Armin Hansel,Heikki Junninen,Maija Kajos,Helmi Keskinen,Agnieszka Kupc,Andreas Kürten,Alexander N. Kvashin,Ari Laaksonen,Katrianne Lehtipalo,Vladimir Makhmutov,Serge Mathot,Tuomo Nieminen,Tuomo Nieminen,Antti Onnela,Tuukka Petäjä,Arnaud P. Praplan,Filipe Duarte Santos,Simon Schallhart,John H. Seinfeld,Mikko Sipilä,Mikko Sipilä,Dominick V. Spracklen,Yuri Stozhkov,Frank Stratmann,António Tomé,Georgios Tsagkogeorgas,Petri Vaattovaara,Yrjö Viisanen,Aron Vrtala,Paul E. Wagner,Ernest Weingartner,Heike Wex,Daniela Wimmer,Kenneth S. Carslaw,Joachim Curtius,Neil M. Donahue,Jasper Kirkby,Jasper Kirkby,Markku Kulmala,Markku Kulmala,Douglas R. Worsnop,Urs Baltensperger +59 more
TL;DR: It is shown, in experiments performed with the CLOUD (Cosmics Leaving Outdoor Droplets) chamber at CERN, that sulfuric acid and oxidized organic vapors at atmospheric concentrations reproduce particle nucleation rates observed in the lower atmosphere.
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Molecular understanding of sulphuric acid-amine particle nucleation in the atmosphere
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Oxidation products of biogenic emissions contribute to nucleation of atmospheric particles.
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