EquilibriumDims Struct Reference

The dimensions of the variables in a chemical equilibrium problem. More...

#include <EquilibriumDims.hpp>

Public Member Functions
	EquilibriumDims ()=default
	Construct a default EquilibriumDims object.
	EquilibriumDims (EquilibriumSpecs const &specs)
	Construct an EquilibriumDims object with given equilibrium specifications.

Public Attributes
Index	Ne = 0
	The number of elements in the chemical system.
Index	Nn = 0
	The number of species in the chemical system.
Index	Np = 0
	The number of p control variables (temperature, pressure, amounts of explicit titrants, and custom variables).
Index	Nq = 0
	The number of q control variables (amounts of implicit titrants).
Index	Nv = 0
	The number of equations constraints in the chemical equilibrium problem.
Index	Nr = 0
	The number of reactivity constraints (i.e., restricted reactions) in the chemical equilibrium problem.
Index	Nb = 0
	The number of elements and charge in the chemical system (equivalent to 1 + Ne).
Index	Nc = 0
	The number of conservative components (electric charge, chemical elements, extent of restricted reactions) in the chemical equilibrium problem (equivalent to 1 + Ne + Nr).
Index	Nt = 0
	The number of substances for which the chemical system is open to (the number of explicit and implicit titrants).
Index	Nx = 0
	The number of variables x in x = (n, q) (equivalent to Nn + Nq).
Index	Nu = 0
	The number of unknown variables in the chemical equilibrium problem (equivalent to Nn + Np + Nq).
Index	Nw = 0
	The number of input variables w in the chemical equilibrium problem.

Detailed Description

The dimensions of the variables in a chemical equilibrium problem.

In a chemical equilibrium problem, we are interested in computing the values of the following variables:

• \(n\), the vector with the amounts of the chemical species;
• \(p\), the vector with the p control variables;
• \(q\), the vector with the q control variables;

The p control variables are those variables introduced to enforce constraints of equation type. These are temperature and/or pressure, in case they are unknown, as well as the amounts of explicit titrants (the substances that we permit in/out of the system).

The q control variables are those variables introduced to enforce constraints of chemical potential type. These are implicit titrants (also substances allowed in/out of the system) whose amounts need to be found so that the chemical potential constraints are satisfied.

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The documentation for this struct was generated from the following file:

• Reaktoro/Equilibrium/EquilibriumDims.hpp