Formation of atmospheric molecular clusters consisting of sulfuric acid and C8H12O6 tricarboxylic acid

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Elm , J , Myllys , N , Olenius , T , Halonen , R , Kurten , T & Vehkamäki , H 2017 , ' Formation of atmospheric molecular clusters consisting of sulfuric acid and C8H12O6 tricarboxylic acid ' , Physical Chemistry Chemical Physics , vol. 19 , no. 6 , pp. 4877-4886 . https://doi.org/10.1039/c6cp08127d

Title: Formation of atmospheric molecular clusters consisting of sulfuric acid and C8H12O6 tricarboxylic acid
Author: Elm, Jonas; Myllys, Nanna; Olenius, Tinja; Halonen, Roope; Kurten, Theo; Vehkamäki, Hanna
Contributor organization: Department of Physics
INAR Physics
Department of Chemistry
Date: 2017-02-14
Language: eng
Number of pages: 10
Belongs to series: Physical Chemistry Chemical Physics
ISSN: 1463-9076
DOI: https://doi.org/10.1039/c6cp08127d
URI: http://hdl.handle.net/10138/299807
Abstract: Using computational methods, we investigate the formation of atmospheric clusters consisting of sulfuric acid (SA) and 3-methyl-1,2,3-butanetricarboxylic acid (MBTCA), identified from a-pinene oxidation. The molecular structure of the clusters is obtained using three different DFT functionals (PW91, M06-2X and oB97X-D) with the 6-31++ G(d, p) basis set and the binding energies are calculated using a high level DLPNO-CCSD(T)/ Def2-QZVPP method. The stability of the clusters is evaluated based on the calculated formation free energies. The interaction between MBTCA and sulfuric acid is found to be thermodynamically favourable and clusters consisting of 2-3 MBTCA and 2-3 SA molecules are found to be particularly stable. There is a large stabilization of the cluster when the amount of sulfuric acid-carboxylic acid hydrogen bonded interactions is maximized. The reaction free energies for forming the (MBTCA) 2-3(SA) 2-3 clusters are found to be similar in magnitude to those of the formation of the sulfuric acid-dimethylamine cluster. Using cluster kinetics calculations we identify that the growth of the clusters is essentially limited by a weak formation of the largest clusters studied, implying that other stabilizing vapours are required for stable cluster formation and growth.
Subject: SECONDARY ORGANIC AEROSOL
OXIDIZED RO2 RADICALS
ALPHA-PINENE
PARTICLE FORMATION
OXIDATION-PRODUCTS
NUCLEATION PRECURSORS
PARTICULATE PRODUCTS
OZONOLYSIS PRODUCTS
BINDING-ENERGIES
VAPOR-PRESSURES
116 Chemical sciences
114 Physical sciences
Peer reviewed: Yes
Usage restriction: openAccess
Self-archived version: acceptedVersion


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