Enhancing effect of dimethylamine in sulfuric acid nucleation in the presence of water – a computational study

Author:

Loukonen V.,Kurtén T.,Ortega I. K.,Vehkamäki H.,Pádua A. A. H.,Sellegri K.,Kulmala M.

Abstract

Abstract. We have studied the hydration of sulfuric acid – ammonia and sulfuric acid – dimethylamine clusters using quantum chemistry. We calculated the formation energies and thermodynamics for clusters of one ammonia or one dimethylamine molecule together with 1–2 sulfuric acid and 0–5 water molecules. The results indicate that dimethylamine enhances the addition of sulfuric acid to the clusters much more efficiently than ammonia when the number of water molecules in the cluster is either zero, or greater than two. Further hydrate distribution calculations reveal that practically all dimethylamine-containing two-acid clusters will remain unhydrated in tropospherically relevant circumstances, thus strongly suggesting that dimethylamine assists atmospheric sulfuric acid nucleation much more effectively than ammonia.

Publisher

Copernicus GmbH

Subject

Atmospheric Science

Reference64 articles.

1. Ahlrichs, R., Bär, M., Horn, H., and Kölmel, C.: Electronic structure calculations on workstation computers: The program system turbomole, Chem. Phys. Lett., 162, 165–169, 1989.

2. Allison, I., Bindoff, N. L., Bindschadler, R. A., et al.: The Copenhagen Diagnosis: Updating the world on the Latest Climate Science, The University of New South Wales Climate Change Research Centre (CCRC), Sydney, Australia, 60 pp., 2009.

3. Al Natsheh, A., Nadykto, A. B., Mikkelsen, K. V., Yu, F., and Ruuskanen, J.: Sulfuric acid and sulfuric acid hydrates in the gas phase: a DFT investigation, J. Phys. Chem. A, 108, 8914–8929, 2004.

4. Anttila, T., Vehkamäki, H., Napari, I., and Kulmala, M.: Effect of ammonium bisulphate formation on atmospheric water-sulphuric acid-ammonia nucleation, Boreal Env. Res., 10, 511–523, 2005.

5. Anderson, K. E., Siepmann, J. I., McMurry, P. H., and VandeVondele, J.: Importance of the number of acid molecules and the strength of the base for double-ion formation in \\chem{(H_{2}SO_{4})_{m}}{\\cdot} \\rm{Base} {\\cdot} (H2O)6 clusters, J. Am. Chem. Soc., 130, 14144–14147, 2008.

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3