Journal ArticleDOI
SUPCRT92: a software package for calculating the standard molal thermodynamic properties of minerals, gases, aqueous species, and reactions from 1 to 5000 bar and 0 to 1000 ° C
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TLDR
The SUPCRT92 software package as discussed by the authors is a suite of three interactive FORTRAN 77 programs, including SPRONS92.DAT, which allows the calculation of the standard Gibbs free energy, enthalpy, entropy, heat capacity, and volume of each reaction specified on the RXN file through a range of conditions specified on CON file.About:
This article is published in Computers & Geosciences.The article was published on 1992-08-01. It has received 2316 citations till now. The article focuses on the topics: Enthalpy & Gibbs free energy.read more
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The Atomic Simulation Environment - A Python library for working with atoms
Ask Hjorth Larsen,Ask Hjorth Larsen,Jens Jørgen Mortensen,Jakob Blomqvist,Ivano E. Castelli,Rune Christensen,Marcin Dulak,Jesper Friis,Michael N. Groves,Bjørk Hammer,Cory Hargus,Eric D. Hermes,Paul C. Jennings,Peter Bjerre Jensen,James R. Kermode,John R. Kitchin,Esben L. Kolsbjerg,Joseph Kubal,Kristen Kaasbjerg,Steen Lysgaard,Jon Bergmann Maronsson,Tristan Maxson,Thomas Olsen,Lars Pastewka,Andrew A. Peterson,Carsten Rostgaard,Jakob Schiøtz,Ole Schütt,Mikkel Strange,Kristian Sommer Thygesen,Tejs Vegge,Lasse B. Vilhelmsen,Michael Walter,Zhenhua Zeng,Karsten Wedel Jacobsen +34 more
TL;DR: The atomic simulation environment (ASE) provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.
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Computation of phase equilibria by linear programming: A tool for geodynamic modeling and its application to subduction zone decarbonation
TL;DR: In this article, an algorithm for the construction of phase diagram sections is formulated that is well suited for geodynamic problems in which it is necessary to assess the influence of phase transitions on rock properties or the evolution and migration of fluids.
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Inorganic species in geologic fluids: Correlations among standard molal thermodynamic properties of aqueous ions and hydroxide complexes
TL;DR: Estimates of the speciation of major, minor, and trace elements in hydrothermal and metamorphic fluids throughout most of the crust of the Earth are facilitated by correlations among experimentally determined standard partial molal thermodynamic properties.
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Calcium Carbonate Formation and Dissolution
TL;DR: Analysis of Calcium Carbonate−Organic Matter Interactions and Biominerals and Nanophase Carbonates: General Considerations 3.3.1.
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CO2-H2O mixtures in the geological sequestration of CO2. I. Assessment and calculation of mutual solubilities from 12 to 100°C and up to 600 bar
TL;DR: In this paper, a noniterative procedure is presented to calculate the composition of the compressed CO 2 and liquid H 2 O phases at equilibrium, based on equating chemical potentials and using the Redlich-Kwong equation of state to express departure from ideal behavior.
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ReportDOI
Thermodynamic Properties of Minerals and Related Substances at 298.15 K and 1 Bar (105 Pascals) Pressure and at Higher Temperatures
TL;DR: A report about values for the entropy, molar volume, and for the enthalpy and Gibbs energy of formation for the elements and minerals and substances at 298.15 K was given in this paper.
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A Fundamental Equation of State for Heavy Water
TL;DR: In this paper, a fundamental equation of state has been formulated for heavy water in the form Ψ = Ψ(p,T) in which Ω = Helmholtz free energyp = density T = thermodynamic temperature.
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The Dielectric Polarization of Polar Liquids
TL;DR: In this paper, an extension of the Onsager theory of dielectric polarization is presented, which is applied to liquid water under the assumption of tetrahedral coordination and directed bonds between neighboring molecules.
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