GeochemistryUnitConverter Namespace Reference

Utilities to convert to and from mole units. More...

Enumerations
enum	GeochemistryUnit {   GeochemistryUnit::DIMENSIONLESS, GeochemistryUnit::MOLES, GeochemistryUnit::MOLAL, GeochemistryUnit::KG,   GeochemistryUnit::G, GeochemistryUnit::MG, GeochemistryUnit::UG, GeochemistryUnit::KG_PER_KG_SOLVENT,   GeochemistryUnit::G_PER_KG_SOLVENT, GeochemistryUnit::MG_PER_KG_SOLVENT, GeochemistryUnit::UG_PER_KG_SOLVENT, GeochemistryUnit::CM3 }

Functions
Real	fromMoles (Real moles, const GeochemistryUnit unit, const std::string &species_name, const ModelGeochemicalDatabase &mgd)
	Calculates the amount of "unit"s of species_name in 1 mole, OR in 1 molal, whichever is appropriate. More...
Real	toMoles (Real quantity, const GeochemistryUnit unit, const std::string &species_name, const ModelGeochemicalDatabase &mgd)
	Calculates the amount of moles corresponding to "quantity" "unit"s of species name, OR calculates the molality corresponding to "quantity" "unit"s of species name, whichever is appropriate. More...
Real	conversionFactor (const GeochemistryUnit unit, unsigned ind, const std::string &name, const std::vector< Real > &mol_weight, const std::vector< Real > &mol_volume, const std::vector< bool > &is_mineral)
	Calculates the number of "unit" in 1 mole of substance, OR calculates the number of "unit" in 1 molal of substance, whichever is appropriate. More...

Detailed Description

Utilities to convert to and from mole units.

Enumeration Type Documentation

GeochemistryUnit

enum GeochemistryUnitConverter::GeochemistryUnit

strong

Enumerator
DIMENSIONLESS
MOLES
MOLAL
KG
G
MG
UG
KG_PER_KG_SOLVENT
G_PER_KG_SOLVENT
MG_PER_KG_SOLVENT
UG_PER_KG_SOLVENT
CM3

Definition at line 19 of file GeochemistryUnitConverter.h.

{
  DIMENSIONLESS,
  MOLES,
  MOLAL,
  KG,
  G,
  MG,
  UG,
  KG_PER_KG_SOLVENT,
  G_PER_KG_SOLVENT,
  MG_PER_KG_SOLVENT,
  UG_PER_KG_SOLVENT,
  CM3
};

Function Documentation

conversionFactor()

Real GeochemistryUnitConverter::conversionFactor	(	const GeochemistryUnit	unit,
		unsigned	ind,
		const std::string &	name,
		const std::vector< Real > &	mol_weight,
		const std::vector< Real > &	mol_volume,
		const std::vector< bool > &	is_mineral
	)

Calculates the number of "unit" in 1 mole of substance, OR calculates the number of "unit" in 1 molal of substance, whichever is appropriate.

Example: if unit = G, this function will return the molecular weight of the substance. Example: if unit = CM3, this function returns the molecular volume of the substance, or will produce an error if the substance is not a mineral. Example: if unit = MG_PER_KG, then the molal quantity returned is 1E3 * (molecular weight of the substance). You will probably want to use toMoles or fromMoles rather than this function.

Parameters

unit	The unit that you wish to convert 1 mol of substance to. If unit is DIMENSIONLESS, MOLES or MOLAL, this returns 1.0. If unit is KG, G, MG, UG or CM3, this function returns the number in 1 mole. If unit is KG_PER_KG_SOLVENT, G_PER_KG_SOLVENT, MG_PER_KG_SOLVENT, UG_PER_KG_SOLVENT, this function returns the number in 1 molal.
ind	The index of mol_weight and mol_volume and is_mineral corresponding to the substance
name	The name of the substance
mol_weight	mol_weight[ind] is the molecular weight (g/mol) of the substance
mol_volume	mol_volume[ind] is the molecular volume (cm^3/mol) of the substance
is_mineral	is_mineral[ind] = true iff the substance is a mineral

Returns

1 mol of substance will be this many "unit"s of that substance

Definition at line 61 of file GeochemistryUnitConverter.C.

Referenced by fromMoles().

{
  Real factor = 1.0;
  switch (unit)
  {
    case GeochemistryUnit::DIMENSIONLESS:
    case GeochemistryUnit::MOLES:
    case GeochemistryUnit::MOLAL:
      factor = 1.0;
      break;
    case GeochemistryUnit::KG:
    case GeochemistryUnit::KG_PER_KG_SOLVENT:
      factor = 1E-3 * mol_weight[ind];
      break;
    case GeochemistryUnit::G:
    case GeochemistryUnit::G_PER_KG_SOLVENT:
      factor = mol_weight[ind];
      break;
    case GeochemistryUnit::MG:
    case GeochemistryUnit::MG_PER_KG_SOLVENT:
      factor = 1.0E3 * mol_weight[ind];
      break;
    case GeochemistryUnit::UG:
    case GeochemistryUnit::UG_PER_KG_SOLVENT:
      factor = 1.0E6 * mol_weight[ind];
      break;
    case GeochemistryUnit::CM3:
      if (!is_mineral[ind])
        mooseError("GeochemistryUnitConverter: Cannot use CM3 units for species ",
                   name,
                   " because it is not a mineral");
      factor = mol_volume[ind];
      break;
  }
  return factor;
}

fromMoles()

Real GeochemistryUnitConverter::fromMoles	(	Real	moles,
		const GeochemistryUnit	unit,
		const std::string &	species_name,
		const ModelGeochemicalDatabase &	mgd
	)

Calculates the amount of "unit"s of species_name in 1 mole, OR in 1 molal, whichever is appropriate.

Example: if moles = 2.0 and unit = CM3 and species_name = Halite, this function will return the number of cm^3 in 1 mole of Halite. Example: if moles = 2.0 and unit = MG_PER_KG and species_name = Halite, this function will return the number of mg/kg_solvent_water in a 2.0 molal solution of Halite.

Parameters

moles	the amount of moles of species_name
unit	the unit to convert to. If unit is DIMENSIONLESS, MOLES or MOLAL, this returns quantity. If unit is KG, G, MG, UG or CM3, then "moles" is the mole number. If unit is KG_PER_KG_SOLVENT, G_PER_KG_SOLVENT, MG_PER_KG_SOLVENT, UG_PER_KG_SOLVENT, then "moles" is assumed to be the molality.
species_name	the name of the substance - this should appear in mgd
mgd	the database corresponding to the model, which should contain information about species_name

Definition at line 17 of file GeochemistryUnitConverter.C.

Referenced by TEST(), and toMoles().

{
  Real factor = 0.0; // return moles * factor
  if (mgd.basis_species_index.count(species_name) != 0)
    factor = conversionFactor(unit,
                              mgd.basis_species_index.at(species_name),
                              species_name,
                              mgd.basis_species_molecular_weight,
                              mgd.basis_species_molecular_volume,
                              mgd.basis_species_mineral);
  else if (mgd.eqm_species_index.count(species_name) != 0)
    factor = conversionFactor(unit,
                              mgd.eqm_species_index.at(species_name),
                              species_name,
                              mgd.eqm_species_molecular_weight,
                              mgd.eqm_species_molecular_volume,
                              mgd.eqm_species_mineral);
  else if (mgd.kin_species_index.count(species_name) != 0)
    factor = conversionFactor(unit,
                              mgd.kin_species_index.at(species_name),
                              species_name,
                              mgd.kin_species_molecular_weight,
                              mgd.kin_species_molecular_volume,
                              mgd.kin_species_mineral);
  else
    mooseError("GeochemistryUnitConverter: ",
               species_name,
               " is not a basis, equilibrium or kinetic species");
  return moles * factor;
}

toMoles()

Real GeochemistryUnitConverter::toMoles	(	Real	quantity,
		const GeochemistryUnit	unit,
		const std::string &	species_name,
		const ModelGeochemicalDatabase &	mgd
	)

Calculates the amount of moles corresponding to "quantity" "unit"s of species name, OR calculates the molality corresponding to "quantity" "unit"s of species name, whichever is appropriate.

Example: if quantity = 2.0 and unit = CM3 and species_name = Halite, this function will return the number of moles in 2 cm^3 of Halite. Example: if quantity = 2.0 and unit = MG_PER_KG and species_name = Halite, this function will return the molality of a 2 mg/kg_solvent_water Halite solution.

Parameters

quantity	the amount of substance expressed in "unit" units
unit	the unit of measurement of to_convert. If unit is DIMENSIONLESS, MOLES or MOLAL, this returns quantity. If unit is KG, G, MG, UG or CM3, this function returns the number of moles. If unit is KG_PER_KG_SOLVENT, G_PER_KG_SOLVENT, MG_PER_KG_SOLVENT, UG_PER_KG_SOLVENT, this function returns the molality.
species_name	the name of the substance - this should appear in mgd
mgd	the database corresponding to the model, which should contain information about species_name

Returns

the number of moles, or the molality, whichever is appropriate

Definition at line 52 of file GeochemistryUnitConverter.C.

Referenced by GeochemicalSystem::checkAndInitialize(), and TEST().

{
  return quantity / fromMoles(1.0, unit, species_name, mgd);
}