The chemical evolution & physical properties of organic aerosol: A molecular structure based approach

Yiyi Wei, Tingting Cao, Jonathan E. Thompson

Research output: Contribution to journalArticlepeer-review

20 Scopus citations


Global climate, atmospheric chemistry, and air quality are affected by tropospheric particulate matter. Recent measurements suggest organic compounds present in this haze comprise roughly half of total aerosol fine mass concentration globally. Unlike the well-constrained processes which result in formation of nitrate or sulfate aerosol, the oxidation of volatile organics in the atmosphere can lead to thousands of stable compounds in the aerosol phase. Development of a tractable framework to consider the chemical and physical evolution of the organic aerosol is crucial for modeling its effect on global climate. Here we show coupling a 3-dimensional coordinate system defined by the molecular descriptors of molecular weight, heteroatom mass, and double bond equivalents (D.B.E.) with high-resolution molecular mass spectrometry is a powerful approach for describing key properties of the organic aerosol. The scheme is conceptually simple, yet maintains sufficient complexity to be compatible with quantitative structure-property relationships (QSPRs) used to predict chemical and physical properties that govern aerosol behavior. From available data, both ambient organic aerosol and laboratory generated organic aerosol frequently occupy the region characterized by <10 D.B.E. <600 M.W. and <200 heteroatom mass. A QSPR analysis conducted illustrates spatial trends within the 3D space for volatility and Henry's law constants for 31,000 organic compounds considered.

Original languageEnglish
Pages (from-to)199-207
Number of pages9
JournalAtmospheric Environment
StatePublished - Dec 2012


  • Aerosol aging
  • Aerosols
  • Air quality
  • Atmospheric particles
  • Organic aerosol
  • Secondary organic aerosol
  • VOC


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