Using Elemental Ratios to Predict the Density of Organic Material Composed of Carbon, Hydrogen, and Oxygen

A governing equation was developed to predict the density ρ_org of organic material composed of carbon, oxygen, and hydrogen using the elemental ratios O:C and H:C as input parameters: ρ_org = 1000 [(12 + 1­(H:C) + 16­(O:C)]/[7.0 + 5.0­(H:C) + 4.15­(O:C)] valid for 750 < ρ_org < 1900 kg m^–3. Comparison of the actual to predicted ρ_org values shows that the developed equation has an accuracy of 12% for more than 90% of the 31 atmospherically relevant compounds used in the training set. The equation was further validated for secondary organic material (SOM) produced by isoprene photo-oxidation and by α-pinene ozonolysis. Depending on the conditions of SOM production, ρ_org/SOM ranged from 1230 to 1460 kg m^–3, O:C ranged from 0.38 to 0.72, and H:C ranged from 1.40 to 1.86. Atmospheric chemistry models that simulate particle production and growth can employ the developed equation to simulate particle physical properties. The equation can also extend atmospheric measurements presented as van Krevelen diagrams to include estimates of the material density of particles and their components. Use of the equation, however, is restricted to particle components having negligible quantities of additional elements, most notably nitrogen

Using Elemental Ratios to Predict the Density of Organic Material Composed of Carbon, Hydrogen, and Oxygen

A governing equation was developed to predict the density ρ_org of organic material composed of carbon, oxygen, and hydrogen using the elemental ratios O:C and H:C as input parameters: ρ_org = 1000 [(12 + 1­(H:C) + 16­(O:C)]/[7.0 + 5.0­(H:C) + 4.15­(O:C)] valid for 750 < ρ_org < 1900 kg m^–3. Comparison of the actual to predicted ρ_org values shows that the developed equation has an accuracy of 12% for more than 90% of the 31 atmospherically relevant compounds used in the training set. The equation was further validated for secondary organic material (SOM) produced by isoprene photo-oxidation and by α-pinene ozonolysis. Depending on the conditions of SOM production, ρ_org/SOM ranged from 1230 to 1460 kg m^–3, O:C ranged from 0.38 to 0.72, and H:C ranged from 1.40 to 1.86. Atmospheric chemistry models that simulate particle production and growth can employ the developed equation to simulate particle physical properties. The equation can also extend atmospheric measurements presented as van Krevelen diagrams to include estimates of the material density of particles and their components. Use of the equation, however, is restricted to particle components having negligible quantities of additional elements, most notably nitrogen