This page lists appropriate references for calculations done with Perple_X. While Perple_X is generally cited correctly, it is not uncommon that Perple_X is cited inappropriately as a source for thermodynamic data or solution models. Such inappropriate citations are unfortunate because they make it difficult to reproduce published calculations and because they do not acknowledge the work done by the authors or collators of the data. I urge users to cite the sources for the thermodynamic data and solution models used in any published calculations.
Annotated Perple_X references
Thermodynamic data file references
Solution model references
These references are relevant for particular types of Perple_X calculations as indicated by the annotation. Full references and links are listed below in the bibliography.
Connolly (1990) - describes the calculation of mixed-variable diagrams and Schreinemakers projections. This reference also reviews phase diagram terminology (see also the appendix of Connolly & Petrini 2002) and explains the distinctions among thermodynamic, saturated phase, and saturated components. This reference is appropriate for calculations made with CONVEX.
Connolly (2005) - describes the gridded minimization strategy and the use of linear programming for optimization, which was introduced into the program in 2001. This reference is appropriate for calculations made in VERTEX.
Connolly (2009) - describes the adaptive optimization algorithm introduced in Perple_X 07 and currently used in Perple_X 6.6.6+. This reference is appropriate for calculations made in VERTEX and MEEMUM. This paper also has a better statement of the optimization problem than given in prior Perple_X papers.
Connolly & Galvez (2018) - describes the lagged speciation algorithm for electrolytic fluids.
Connolly & Kerrick (1987) - describes a strategy for defining the minimum free energy surface of a system as a function of its composition using a piecewise linear approximation (pseudocompounds) for the free energy surfaces of the system's possible phases. This strategy, as currently implemented in CONVEX, has been simplified and generalized for an arbitrary number of thermodynamic components.
Connolly & Petrini (2002) - describes the calculation of isochemical phase diagram sections using Perple_X's original optimization strategy for unconstrained free energy minimization (Connolly & Kerrick 1987). The algorithm described here was eliminated from Perple_X in 2006.
Thermodynamic data file references and notation are summarized at thermodynamic_data_files. Sources for data files that are not listed can usually be found within the header section of the data file.
Solution model references and notation are summarized in the solution model glossary. The sources for models not listed in the glossary can usually be found in the comments within the relevant solution model file.
Connolly JAD (1990) Multivariable phase-diagrams - an algorithm based on generalized thermodynamics. American Journal of Science 290:666-718. (Errata)
Connolly JAD (2005) Computation of phase equilibria by linear programming: A tool for geodynamic modeling and its application to subduction zone decarbonation. Earth and Planetary Science Letters 236:524-541. (Errata)
Connolly JAD (2009) The geodynamic equation of state: what and how. Geochemistry, Geophysics, Geosystems 10:Q10014 DOI:10.1029/2009GC002540.
Connolly JAD, Galvez ME (2018) Electrolytic fluid speciation by Gibbs energy minimization and implications for subduction zone mass transfer. Earth and Planetary Science Letters 501:90-102 doi:10.1016/ j.epsl.2018.08.024
Connolly JAD, Kerrick DM (1987) An algorithm and computer program for calculating composition phase diagrams. CALPHAD 11:1-55
Connolly JAD, Petrini K (2002) An automated strategy for calculation of phase diagram sections and retrieval of rock properties as a function of physical conditions. Journal of Metamorphic Petrology 20:697-708. (Errata)
More Perple_X papers.