The Solute Class

pyEQL Solute class

This file contains functions and methods for managing properties of individual solutes. The Solute class contains methods for accessing ONLY those properties that DO NOT depend on solution composition. Solute properties such as activity coefficient or concentration that do depend on compsition are accessed via Solution class methods.

copyright:2013-2016 by Ryan S. Kingsbury
license:LGPL, see LICENSE for more details.
class pyEQL.solute.Solute(formula, amount, volume, solvent_mass, parameters={})

represent each chemical species as an object containing its formal charge, transport numbers, concentration, activity, etc.

Methods

add_moles(amount, volume, solvent_mass) Increase or decrease the amount of a substance present in the solution
add_parameter(name, magnitude[, units]) Add a parameter to the parameters database for a solute
get_formal_charge() Return the formal charge of the solute
get_molecular_weight() Return the molecular weight of the solute
get_moles() Return the moles of solute in the solution
get_name() Return the name (formula) of the solute
get_parameter(parameter[, temperature, ...]) Return the value of the parameter named ‘parameter’
set_moles(amount, volume, solvent_mass) Set the amount of a substance present in the solution
add_moles(amount, volume, solvent_mass)

Increase or decrease the amount of a substance present in the solution

Parameters:

amount: str quantity

Amount of substance to add. Must be in mass or substance units. Negative values indicate subtraction of material.

add_parameter(name, magnitude, units='', **kwargs)

Add a parameter to the parameters database for a solute

See pyEQL.parameters documentation for a description of the arguments

get_formal_charge()

Return the formal charge of the solute

Parameters:

None

Returns:

int

The formal charge of the solute

get_molecular_weight()

Return the molecular weight of the solute

Parameters:

None

Returns:

Quantity

The molecular weight of the solute, in g/mol

get_moles()

Return the moles of solute in the solution

Parameters:

None

Returns:

Quantity

The number of moles of solute

get_name()

Return the name (formula) of the solute

Parameters:

None

Returns:

str

The chemical formula of the solute

get_parameter(parameter, temperature=None, pressure=None, ionic_strength=None)

Return the value of the parameter named ‘parameter’

set_moles(amount, volume, solvent_mass)

Set the amount of a substance present in the solution

Parameters:

amount: str quantity

Desired amount of substance. Must be greater than or equal to zero and given in mass or substance units.