SUPCRT92 - A SOFTWARE PACKAGE FOR CALCULATING THE STANDARD MOLAL THERMODYNAMIC PROPERTIES OF MINERALS, GASES, AQUEOUS SPECIES, AND REACTIONS FROM 1-BAR TO 5000-BAR AND 0-DEGREES-C TO 1000-DEGREES-C
SUPCRT92 - A SOFTWARE PACKAGE FOR CALCULATING THE STANDARD MOLAL THERMODYNAMIC PROPERTIES OF MINERALS, GASES, AQUEOUS SPECIES, AND REACTIONS FROM 1-BAR TO 5000-BAR AND 0-DEGREES-C TO 1000-DEGREES-C
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DOI：
10.1016/0098-3004(92)90029-q
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发表时间：
1992-08-01
影响因子：
4.4
通讯作者：
HELGESON, HC
中科院分区：
文献类型：
--
作者：
JOHNSON, JW;OELKERS, EH;HELGESON, HC
理论地球化学的最新进展允许计算各种矿物、气体、含水物种的标准摩尔热力学性质，以及从1到5000巴和0到1000摄氏度的反应。SUPCRT92软件包便于这些最新的理论、方程和数据的实际应用，以定义各种地质系统中的地球化学过程的平衡约束。SUPCRT92软件包由三个交互式FORTRAN 77程序SUPCRT92、MPRONS92和CPRONS92和一个顺序访问热力学数据库SPRONS92.DAT组成。SUPCRT92程序读取或允许用户生成它的两个输入文件CON和RXN，从SPRONS92.DAT的直接访问等价物中检索数据，通过在CON文件上指定的一系列条件计算在RXN文件上指定的每个反应的标准摩尔吉布斯自由能、焓、熵、热容和体积并将计算的反应性质写入输出TAB文件，并且可选地写入便于其图形描述的PLT文件。可以通过指定温度(T)或压力(P)沿H2O汽化边界的液体侧进行计算，并通过指定T和P、T和H2O密度、T和logK或P和logK来在流体H2O的单相区进行计算。SPRONS92.DAT包含摄氏25度和1bar的标准摩尔热力学性质，可以使用MPRONS92增加或以其他方式修改约500种矿物、气体和水的状态方程参数、热容系数和相变数据，并使用CPRONS92将其转换为直接访问的等价物。
Recent advances in theoretical geochemistry permit calculation of the standard molal thermodynamic properties of a wide variety of minerals, gases, aqueous species, and reactions from 1 to 5000 bar and 0 to 1000-degrees-C. The SUPCRT92 software package facilitates practical application of these recent theories, equations, and data to define equilibrium constraints on geochemical processes in a wide variety of geologic systems.The SUPCRT92 package is composed of three interactive FORTRAN 77 programs, SUPCRT92, MPRONS92, and CPRONS92, and a sequential-access thermodynamic database, SPRONS92.DAT. The SUPCRT92 program reads or permits user-generation of its two input files, CON and RXN, retrieves data from the direct-access equivalent of SPRONS92.DAT, calculates the standard molal Gibbs free energy, enthalpy, entropy, heat capacity, and volume of each reaction specified on the RXN file through a range of conditions specified on the CON file, and writes the calculated reaction properties to the output TAB file and, optionally, to PLT files that facilitate their graphical depiction. Calculations can be performed along the liquid side of the H2O vaporization boundary by specifying either temperature (T) or pressure (P), and in the single-phase regions of fluid H2O by specifying either T and P, T and H2O density, T and log K, or P and log K. SPRONS92.DAT, which contains standard molal thermodynamic properties at 25-degrees-C and 1 bar, equation-of-state parameters, heat capacity coefficients, and phase transition data for approximately 500 minerals, gases, and aqueous species, can be augmented or otherwise modified using MPRONS92, and converted to its direct-access equivalent using CPRONS92.