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Title: Interaction of Gas Phase Oxalic Acid with Ammonia and its Atmospheric Implications

Abstract

Oxalic acid is believed to play an important role in the formation and growth of atmospheric organic aerosols. However, as a common organic acid, the understanding of the larger clusters formed by gas phase oxalic acid with multiple ammonia molecules is incomplete. In this work, the structural characteristics and thermodynamics of oxalic acid clusters with up to six ammonia molecules have been investigated at the PW91PW91/6-311++G(3df,3pd) level of theory. We found that oxalic acid forms relatively stable clusters with ammonia molecules, and that ionization events play a key role. The analyses of the thermodynamics and atmospheric relevance indicate that the heterodimer (H2C2O4)(NH3) shows an obvious relative concentration in the atmosphere, and thus likely participates in new particle formation. However, with increasing number of ammonia molecules, the concentration of clusters decreases gradually. Additionally, clusters of oxalic acid with ammonia molecules are predicted to form favorably in low temperature conditions and show high Rayleigh scattering intensities.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
1222083
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP, 17(14):9552-9563
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP, 17(14):9552-9563
Country of Publication:
United States
Language:
English
Subject:
Per PI's annual summary.; Environmental Molecular Sciences Laboratory

Citation Formats

Peng, Xiu-Qiu, Liu, Yi-Rong, Huang, Teng, Jiang, Shuai, and Huang, Wei. Interaction of Gas Phase Oxalic Acid with Ammonia and its Atmospheric Implications. United States: N. p., 2015. Web. doi:10.1039/C5CP00027K.
Peng, Xiu-Qiu, Liu, Yi-Rong, Huang, Teng, Jiang, Shuai, & Huang, Wei. Interaction of Gas Phase Oxalic Acid with Ammonia and its Atmospheric Implications. United States. https://doi.org/10.1039/C5CP00027K
Peng, Xiu-Qiu, Liu, Yi-Rong, Huang, Teng, Jiang, Shuai, and Huang, Wei. 2015. "Interaction of Gas Phase Oxalic Acid with Ammonia and its Atmospheric Implications". United States. https://doi.org/10.1039/C5CP00027K.
@article{osti_1222083,
title = {Interaction of Gas Phase Oxalic Acid with Ammonia and its Atmospheric Implications},
author = {Peng, Xiu-Qiu and Liu, Yi-Rong and Huang, Teng and Jiang, Shuai and Huang, Wei},
abstractNote = {Oxalic acid is believed to play an important role in the formation and growth of atmospheric organic aerosols. However, as a common organic acid, the understanding of the larger clusters formed by gas phase oxalic acid with multiple ammonia molecules is incomplete. In this work, the structural characteristics and thermodynamics of oxalic acid clusters with up to six ammonia molecules have been investigated at the PW91PW91/6-311++G(3df,3pd) level of theory. We found that oxalic acid forms relatively stable clusters with ammonia molecules, and that ionization events play a key role. The analyses of the thermodynamics and atmospheric relevance indicate that the heterodimer (H2C2O4)(NH3) shows an obvious relative concentration in the atmosphere, and thus likely participates in new particle formation. However, with increasing number of ammonia molecules, the concentration of clusters decreases gradually. Additionally, clusters of oxalic acid with ammonia molecules are predicted to form favorably in low temperature conditions and show high Rayleigh scattering intensities.},
doi = {10.1039/C5CP00027K},
url = {https://www.osti.gov/biblio/1222083}, journal = {Physical Chemistry Chemical Physics. PCCP, 17(14):9552-9563},
number = ,
volume = ,
place = {United States},
year = {Tue Apr 14 00:00:00 EDT 2015},
month = {Tue Apr 14 00:00:00 EDT 2015}
}