EQ3NR, a computer program for geochemical aqueous speciation-solubility calculations: Theoretical manual, user`s guide, and related documentation (Version 7.0); Part 3
EQ3NR, a computer program for geochemical aqueous speciation-solubility calculations: Theoretical manual, user`s guide, and related documentation (Version 7.0); Part 3
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DOI：
10.2172/138643
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发表时间：
1992-09
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影响因子：
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通讯作者：
Thomas J. YVolery
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文献类型：
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作者：
Thomas J. YVolery
EQ3NR是水溶液形态溶解度建模代码。它是EQ3/6地球化学建模软件包的一部分。它通过确定化学物质的分布来计算水溶液的热力学状态，包括简单离子，离子对和配合物，使用标准状态热力学数据和描述这些物质的热力学活度系数的各种方程。代码的输入用分析数据描述水溶液，包括溶解组分的总（分析）浓度和诸如pH、pHCl、Eh、pe和氧逸度等其他参数。输入还可以包括所需的电平衡调整和各种约束，这些约束施加与特殊纯矿物、固溶体端元组分（特定摩尔分数）和气体（特定逸度）的平衡。该代码根据饱和度指数（SI = 10g Q/K）和各种反应的热力学亲和度（A = {-}2.303 RT log Q/K）来评估不平衡程度，例如水溶液本身的矿物溶解或氧化还原。Eh, pe，氧逸度和Ah（氧化还原亲和）的个别值计算为水氧化还原对。计算了各种气体的平衡逸度。代码在处理作为模型输入或输出的各种参数方面非常灵活。用户可以在运行时通过使用输入文件上的选项指定对平衡常数的修改或替换。
EQ3NR is an aqueous solution speciation-solubility modeling code. It is part of the EQ3/6 software package for geochemical modeling. It computes the thermodynamic state of an aqueous solution by determining the distribution of chemical species, including simple ions, ion pairs, and complexes, using standard state thermodynamic data and various equations which describe the thermodynamic activity coefficients of these species. The input to the code describes the aqueous solution in terms of analytical data, including total (analytical) concentrations of dissolved components and such other parameters as the pH, pHCl, Eh, pe, and oxygen fugacity. The input may also include a desired electrical balancing adjustment and various constraints which impose equilibrium with special pure minerals, solid solution end-member components (of specified mole fractions), and gases (of specified fugacities). The code evaluates the degree of disequilibrium in terms of the saturation index (SI = 1og Q/K) and the thermodynamic affinity (A = {minus}2.303 RT log Q/K) for various reactions, such as mineral dissolution or oxidation-reduction in the aqueous solution itself. Individual values of Eh, pe, oxygen fugacity, and Ah (redox affinity) are computed for aqueous redox couples. Equilibrium fugacities are computed for gas species. The code is highly flexible in dealing with various parameters as either model inputs or outputs. The user can specify modification or substitution of equilibrium constants at run time by using options on the input file.