+SIMPOL.1 Phase-Transfer Reaction
+SIMPOL phase transfer reactions are based on the SIMPOL.1 model calculations of vapor pressure described by Pankow and Asher (2008) [PA08].
+Mass accommodation coefficients and condensation rate constants are calculated using the method of Ervans et al. (2003) [Erv03] and references therein. Mass accommodation coefficients (\(\alpha\)) are calculated as:
+
+\[\Delta H_{obs} = -10 \times (N^*-1) + 7.53 \times (N^{*2/3}-1) - 0.1 \times 10 \quad (\text{kcal}\,\text{M}^{-1})\]
+
+\[\Delta S_{obs} = -13 \times (N^*-1) - 19 \times (N^*-1) + 9.21 \times (N^{*2/3}-1) - 0.1 \times 13 \quad (\text{cal}\,\text{M}^{-1}\,\text{K}^{-1})\]
+
+\[\frac{\alpha}{1-\alpha} = e^{\frac{-\Delta G^{*}}{RT}}\]
+If \(\Delta H\) and \(\Delta S\) are not provided, the mass accommodation coefficient is assumed to be 0.1 [ZEFP08].
+Condensation rate constants are calculated following [ZEFP08] as:
+
+\[k_c = 4 \pi r D_g f_{fs}( K_n, \alpha )\]
+where \(r\) is the radius of the particle(s) [m], \(D_g\) is the diffusion coefficient of the gas-phase species \([\mathrm{m}^2\,\mathrm{s}^{-1}]\),
+\(f_{fs}( K_n, \alpha )\) is the Fuchs Sutugin transition regime correction factor [unitless], \(K_n\) is the Knudsen Number [unitless], and \(\alpha\) is the mass accommodation coefficient.
+Rates can be calculated as:
+
+\[r_c = [G] N_a k_c\]
+where \([G]\) is the gas-phase species concentration [ppm], \(N_a\) is the number concentration of particles
+\([\mathrm{particle}\,\mathrm{m}^{-3}]\), and the rate \(r_c\) is in \([\mathrm{ppm}\,\mathrm{s}^{-1}]\).
+The particle radius used to calculate \(k_{f}\) is the effective radius [\(r_{eff}\)], which is taken as the “least-wrong” choice for condensation rates, as it is weighted to surface area [Zen13].
+Input data for SIMPOL phase transfer reactions have the following format:
+
+
type: SIMPOL_PHASE_TRANSFER
+gas-phase species: my gas spec
+aerosol phase: my aero phase
+aerosol-phase species: my aero spec
+aerosol-phase activity coefficient: my aero act coeff
+B: [ 123.2e3, -41.24, 2951.2, -1.245e-4 ]
+...
+
+
+
{
+ "type": "SIMPOL_PHASE_TRANSFER",
+ "gas-phase species": "my gas spec",
+ "aerosol phase": "my aero phase",
+ "aerosol-phase species": "my aero spec",
+ "aerosol-phase activity coefficient": "my aero act coeff",
+ "B": [ 123.2e3, -41.24, 2951.2, -1.245e-4 ],
+}
+
+
+
The key-value pairs gas-phase species, aerosol phase, and aerosol-phase species are required.
+Only one gas-phase and one aerosol-phase species are allowed per phase-transfer reaction.
+The key-value pair aerosol-phase activity coefficient is optional.
+When included, its value must be the name of a species of type c ACTIVITY_COEFF that is present in the specified aerosol phase.
+When not included, activity coefficients are assumed to be 1.0.
+Gas-phase species must include parameters named diffusion coeff [m2 s-1] , which specifies the diffusion coefficient in \(\mathrm{m}^2\,\mathrm{s}^{-1}\),
+and molecular weight [kg mol-1], which specifies the molecular weight of the species in \([\mathrm{kg}\,\mathrm{mol}^{-1}]\).
+They may optionally include the parameter N star, which will be used to calculate the mass accommodation coefficient. When this parameter is not included, the mass accommodation coefficient is assumed to be 1.0.
+The key-value pair B is also required and must have a value of an array of exactly four members that specifies the SIMPOL parameters for the partitioning species. The B parameters can be obtained by summing the contributions of each functional group present in the partitioning species to the overall \(B_{n,i}\) for species \(i\), such that:
+
+\[B_{n,i} = \sum_{k} \nu_{k,i} B_{n,k} \forall n \in [1...4]\]
+where \(\nu_{k,i}\) is the number of functional groups \(k\) in species \(i\), and the parameters \(B_{n,k}\) for each functional group \(k\) can be found in table 5 of Pankow and Asher (2008) [PA08].
+
+
+
+