Output files - description
If a parameter sampling was requested, Peacemaker writes results for the best \(a_{mf}\), \(b_{xv}\) parameter pair including the fit quality if it could be determined or for the first \(a_{mf}\), \(b_{xv}\) pair otherwise. In the following, the output files are briefly described. All output files contain the temperature in \(K\) in column 1.
volume.dat
Contains the volume and related quantities: volume \(V\) in \(dm^3\), exclusion volume \(V_\mathrm{excl}\) in \(dm^3\), volumetric expansion coefficient \(\alpha\) in \(K^{-1}\).
thermo0.dat
Contains thermodynamic quantities that do not depend on any derivative: Helmholtz free energy \(A\) in \(kJ\), Gibbs free energy \(G\) in \(kJ\).
thermo1.dat
Contains thermodynamic quantities that depend on first derivatives: internal energy \(U\) in \(kJ\), enthalpy \(H\) in \(kJ\), entropy \(S\) in \(kJ\).
thermo2.dat
Contains thermodynamic quantities that depend on second derivatives: heat capacity at constant volume \(c_V\) in \(kJ\), heat capacity at constant pressure \(c_P\) in \(kJ\).
xxx_clusters.dat
Contains the contributions of each cluster to the quantity denoted by xxx divided by its absolute population (meaning these are cluster specific quantities). Possible quantities are: the partition function and its derivatives, the indistinguishability contribution, Helmholtz free energy, internal energy, Gibbs energy, enthalpy entropy, heat capacity at constant volume and pressure.
populations.dat
Contains populations of each cluster in the order they were specified in the clusterset. Populations are monomer normalized. For example, in a binary system:
\[N^\prime_\wp = \frac{\left(i_\wp+j_\wp\right)N_\wp}{N_\text{1,tot} + N_\text{2,tot}}.\]
Generally, in a multi-component system:
\[\qquad N^\prime_\wp = \sum_\mathrm{c} \frac{i_\mathrm{c} \cdot N_\wp}{N_\mathrm{c,tot}}.\]
concentrations.dat
Contains concentrations in \(mol L^{-1}\) of each cluster in the order they were specified in the clusterset. Concentrations are not monomer normalized.