Model III: Comprehensive Calculations

Comprehensive Calculation

Here, the model determines the equilibrium state of a system containing water, and two or more ions. Water content is specified either in terms of amount, or as a fixed relative humidity. The formation of solids, and the partitioning of water and individual trace gases between the condensed and vapour phases, can be calculated at the choice of the user.

Inputs: ambient relative humidity (expressed as a fraction) or total moles of water per m³ of atmosphere, and the numbers of moles of each ion and ammonia present in the same volume.
Outputs: the amounts of liquid and gas phase water, dissolved ions, solids, and trace gases present at equilibrium. The partial pressures or partial pressure products of any HCl, HNO3, NH3, and H2SO4 that would be in equilibrium with the condensed phase are also reported.
Main options: control of the formation of solid phases, the partitioning of trace gases.

Specify the problem in the input fields below.

Ambient Conditions

(1) The temperature is fixed at 298.15 K.

(2) The water content of the system must be entered as either a (fixed) ambient relative humidity or the number of moles of water present per m³ of atmosphere. Select one:

Fixed relative humidity

Constant total water

Now enter the relative humidity (range 0.1 - 1.0) or moles of water present:

Inorganic Composition in Moles per m³

H⁺:	NH₄⁺:	Na⁺:	NH₃ (ammonia):
SO₄²⁻:	NO₃⁻:	Cl⁻:

Show Options: Hide Options (and set to default values):

Other Chemical Components

The amounts of organic compounds present can be entered here. First, click the button to select compounds from the library or create new ones for this session.

Trace Gases

Check the boxes below to disable the partitioning of selected trace gases into the vapour phase. (The default for each gas is that partitioning is calculated.)

Prevent partitioning of the following gases:

HNO3

HCl

NH3

H2SO4

(NH4)2SO4	(NH4)3H(SO4)2	NH4HSO4
NH4NO3	NH4Cl	2NH4NO3 · (NH4)2SO4
3NH4NO3 · (NH4)2SO4	NH4NO3 · NH4HSO4	Na2SO4
Na2SO4 · 10H2O	NaNO3	NaNO3 · Na2SO4 · H2O
NaCl	Na3H(SO4)2	NaHSO4 · H2O
NaHSO4	NaH3(SO4)2 · H2O	Na2SO4 · (NH4)2SO4 · 4H2O

Model III: H⁺ - NH₄⁺ - Na⁺ - SO₄²⁻ - NO₃⁻ - Cl⁻ - H₂O, at 298.15 K

Comprehensive Calculation

Ambient Conditions

Inorganic Composition in Moles per m³

Other Chemical Components

Trace Gases

Solid Phases

Model III: H+ - NH4+ - Na+ - SO42− - NO3− - Cl− - H2O, at 298.15 K

Comprehensive Calculation

Ambient Conditions

Inorganic Composition in Moles per m3

Other Chemical Components

Trace Gases

Solid Phases

Model III: H⁺ - NH₄⁺ - Na⁺ - SO₄²⁻ - NO₃⁻ - Cl⁻ - H₂O, at 298.15 K

Inorganic Composition in Moles per m³