PMID- 30974943
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20191120
IS  - 1520-5215 (Electronic)
IS  - 1089-5639 (Linking)
VI  - 123
IP  - 17
DP  - 2019 May 2
TI  - Atmospheric Initial Nucleation Containing Carboxylic Acids.
PG  - 3876-3886
LID - 10.1021/acs.jpca.9b01104 [doi]
AB  - The possible involvement of chemical components in atmospheric new particle 
      formation has received increased attention in recent years. However, the deep 
      understanding of the clusters formed between atmospheric gas-phase organic acids 
      is incomplete. In this work, the chemical and physical properties of the cluster 
      formed between three organic acids [glyoxylic acid (GA), oxalic acid (OA), and 
      pyruvic acid (PA)] with common atmospheric nucleation precursors [methyl hydrogen 
      sulfate (MHS), methanesulfonic acid (MSA), and hydroxymethanesulfonic acid 
      (HMSA)] have been investigated with density functional theory and ab initio 
      coupled-cluster singles and doubles with perturbative triples (CCSD(T)) theory. 
      Six- to nine-membered cyclic ring structures are mainly arranged via two classes 
      of intermolecular hydrogen bonds: SO-H...O and CO-H...O. The 
      GA/OA/PA-MHS/MSA/HMSA complexes with the nine- and eight-membered cyclic ring 
      structures are thermodynamically more stable than the others. Large red shifts of 
      the OH-stretching vibrational frequencies of both SO-H...O (354-794 cm(-1)) and 
      CO-H...O (320-481 cm(-1)) are obtained with regard to the isolated gas monomers. 
      Atoms in molecules topological analysis reveals that the Laplacian of the charge 
      density of the bimolecular interactions in the GA/OA/PA-MHS/MSA/HMSA complexes is 
      higher than the upper value of the hydrogen bond criteria. The thermodynamic 
      data, dipole moments, and atmospheric mixing ratios indicate that the MHS- and 
      MSA-containing complexes possibly take part in atmospheric new particle 
      formation. Additionally, the environmental factors, such as temperature and 
      pressure, are also important in atmospheric particle nucleation, and the 
      gas-mixing ratios of the clusters at 12 km are much enhanced by 18-44 times with 
      respect to the ones at the ground level. This study suggests that small cluster 
      calculations may be helpful in simulating atmospheric new particle formation.
FAU - Sheng, Xia
AU  - Sheng X
AD  - College of Chemistry, Chemical and Environmental Engineering , Henan University 
      of Technology , Lianhua Street 100 , 450001 Zhengzhou , China.
FAU - Wang, Benjin
AU  - Wang B
AD  - College of Chemistry, Chemical and Environmental Engineering , Henan University 
      of Technology , Lianhua Street 100 , 450001 Zhengzhou , China.
FAU - Song, Xue
AU  - Song X
AD  - College of Chemistry, Chemical and Environmental Engineering , Henan University 
      of Technology , Lianhua Street 100 , 450001 Zhengzhou , China.
FAU - Ngwenya, Cleopatra Ashley
AU  - Ngwenya CA
AD  - College of Chemistry, Chemical and Environmental Engineering , Henan University 
      of Technology , Lianhua Street 100 , 450001 Zhengzhou , China.
FAU - Wang, Yuyu
AU  - Wang Y
AD  - College of Mathematical Science , Tianjin Normal University , Binshui West Road 
      393 , 300387 Tianjin , China.
FAU - Zhao, Hailiang
AU  - Zhao H
AUID- ORCID: 0000-0001-8855-4611
AD  - College of Chemistry, Chemical and Environmental Engineering , Henan University 
      of Technology , Lianhua Street 100 , 450001 Zhengzhou , China.
LA  - eng
PT  - Journal Article
DEP - 20190422
PL  - United States
TA  - J Phys Chem A
JT  - The journal of physical chemistry. A
JID - 9890903
EDAT- 2019/04/13 06:00
MHDA- 2019/04/13 06:01
CRDT- 2019/04/13 06:00
PHST- 2019/04/13 06:00 [pubmed]
PHST- 2019/04/13 06:01 [medline]
PHST- 2019/04/13 06:00 [entrez]
AID - 10.1021/acs.jpca.9b01104 [doi]
PST - ppublish
SO  - J Phys Chem A. 2019 May 2;123(17):3876-3886. doi: 10.1021/acs.jpca.9b01104. Epub 
      2019 Apr 22.