Table 1.
Process | AQCHEM standard | AQCHEM - KMT | AQCHEM - KMTI |
---|---|---|---|
Solver | Forward Euler | Rodas3 (Rosenbrock) | Rodas3 (Rosenbrock) |
Gas-aqueous mass transfer |
Henry’s law equilibrium | Kinetic mass transfer with gas diffusion/interfacial limitation |
Kinetic mass transfer with gas diffusion/interfacial limitation |
Ionic dissociation | Equilibrium | Forward/reverse reactions | Forward/reverse reactions |
Chemistry | 5 SO2 to oxidation reactions + 2 SOA-forming reactions from glyoxal and methylglyoxal | Same mechanism as AQCHEM (includes aqueous diffusion correction for O3) | AQCHEM mechanism + IEPOX/MPAN chemistry (includes aqueous diffusion correction for O3, and IEPOX/MPAN) |
pH | [H+ ] estimated at each time step using a bisection method while maintaining electroneutrality | Dynamic [H+] (initial value is based on activated aerosol ions at t = 0 assuming electroneutrality) | Dynamic [H+] (initial value is based on activated aerosol ions at t = 0 assuming electroneutrality) |
Other | Instantaneous activation of all accumulation- and coarse-mode species | Instantaneous activation of all accumulation- and coarse-mode species | Instantaneous activation of all accumulation- and coarse-mode species |