GibbsE-minimization

This code is the implementation of Gibbs energy minimization in Miyazaki and Korenaga (ApJ, 2017).

Folder Gibbs_data

• Thermodynamic data for species that can be considered in the minimization are stored in this folder.
  • Thermodynamic data for silicates phases are taken from Robie & Hemingway (1995), and those for the rest of the phases are from the JANAF Thermochemical Tables (https://janaf.nist.gov/).

CGgibbsmin.cpp / CGgibbsmin.h

• Class gibbseminCG provides the equilibrium composition by Gibbs energy minimization
  • based on Gibbs energy data MoleculeData_G and an initial composition
• To calculate the equilibrium composition,
  1. Construct MoleculeData_G object from a text file containing list of species - MoleculeData_G gibbs_list("./spec_atmos.txt", Ts, 1.0);
  2. Construct gibbsminCG object from MoleculeData_G and tensor1d vector containing molar amount of each species.
  3. Equilibrium composition is obtained by - tensor1d<double> nequil = min.getnbest();

gibbse.cpp / gibbse.h

• Class Molecule_Gibbs is an inheritance class of Molecule
  • apparent Gibbs energy & phase information at temperature T and pressure P
• Class MoleculeData_G contains the list of phase and Gibbs energy

elment.cpp / element.h

• Class defenition of Element & Molecule, which contains molar mass and other information
  • Make an element or molecule object from string

massb.cpp / massb.h

• Class defenition of massBalance
  • Construct a mass-balance matrix (see Eq.13 of Miyazaki and Korenaga, 2017)
  • from initcomp

initcomp.cpp / initcomp.h

• Class initcomp reads the input file including the list of molecules and their molar amount

tensor.h, tensor_s.h, matrix.h, matrix_s.h

• Define tensor1d, an array object used in this code

const.h

• List of physical constants