Mechanism Development and Structure-Activity Relationships for Gas-Phase Atmospheric Chemistry

Dear Colleagues,

Ozone, particulate matter and atmospheric acids adversely affect human health, the environment and climate. Atmospheric gas-phase chemistry plays a critical role in determining the concentrations of these air pollutants. The gas-phase chemistry of the atmosphere is very complex. Much of the chemistry in the lower troposphere is dominated by the reactions of nitrogen oxides and volatile organic compounds. Sulfur dioxide and ammonia emissions also contribute to the formation of particulate matter. Atmospheric inorganic chemistry is relatively straightforward compared with the chemistry of volatile organic compounds. There are at least thousands of anthropogenic and biogenic organic compounds emitted. Each compound may form many other unique compounds and intermediates when it oxidizes in the atmosphere. Therefore, a complete gas-phase atmospheric chemical mechanism consists of on-the-order-of several million reactions and compounds. Now, there are important efforts to build highly detailed gas-phase mechanisms that attempt to be as complete as possible. However, many of the required reactions for highly detailed mechanisms must be constructed from structure–activity relationships. The development of highly detailed gas-phase mechanisms is a very valuable component of atmospheric chemistry research. On the other hand, more simplified gas-phase atmospheric chemical mechanisms are used in meteorological air quality models for making public policy. Both types of chemical mechanisms and their development procedures are of interest for this Special Issue. Methods of condensation, including machine learning and other approaches, used to link the development of simplified mechanisms to the highly detailed gas-phase mechanisms are of deep interest for this Special Issue.

Prof. Dr. William R. Stockwell
Dr. Emily Saunders
Dr. Ajith Kaduwela
Guest Editors

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• atmospheric chemistry
• structure-activity relationships
• air quality
• ozone
• particulate matter
• nitrogen oxides
• volatile organic compounds
• halogens
• sulfurous compounds
• mechanism condensation