Reaktoro  v2.1.1 A unified framework for modeling chemically reactive systems
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.

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