Thermodynamic Databases for Water-Rock Interaction
Thermodynamic Databases for Water-Rock Interaction
复制标题
DOI：
10.2138/rmg.2009.70.1
复制
发表时间：
2009
影响因子：
--
通讯作者：
E. Oelkers;P. Bénézeth;G. Pokrovski
中科院分区：
文献类型：
--
作者：
E. Oelkers;P. Bénézeth;G. Pokrovski
热力学数据库的建立可能是过去世纪地球化学领域最伟大的进步之一。这些数据库有助于创建描述哪些矿物相作为温度和压力的函数是稳定的相图，从而能够详细解释变质系统（例如，Esplant 1982; Spear and切尼1989; Zaho et al. 2000）。这些数据库的多功能性提供了对放射性废物地下储存的命运和后果的深入了解（例如，货车der Lee和De Windt，2001年; Lichtner等人，2004年; Zhang等人，2008年）、有毒废物（例如，Glynn and Brown 1996; Steefel et al. 2005）和CO2（例如，Knauss et al. 2005; Oelkers and Schott 2005; Oelkers and科尔2008; Oelkers et al. 2008）。热力学数据库令人印象深刻的实用性，导致他们纳入“用户友好的”化学形态，反应路径，和反应运输计算机代码，包括EQ 3（Wolery 1983），PHREEQC（Parkhurst和Appelo 1999），和CHESS（货车der Lee et al. 2002）允许快速计算矿物溶解度和溶质形态在各种地球化学系统。化学形态代码的选定列表见表1.这些代码的不同之处在于易于使用，但都准确地解决了矿物和水相物质的平衡组合，以及热力学数据库范围内的矿物溶解度。每个编码结果的质量与数据库的质量直接相关。查看此表：表1。选定的计算机代码，能够计算平衡常数，化学形态，和/或矿物溶解度。地球化学模拟代码，如表1所列，有其优点和缺点。一方面，这些计算机算法允许计算或预测的平衡状态和/或演化的地球化学系统作为一个功能…
The creation of thermodynamic databases may be one of the greatest advances in the field of geochemistry of the past century. These databases facilitate creation of phase diagrams describing which mineral phases are stable as a function of temperature and pressure, enabling detailed interpretation of metamorphic systems (e.g., Essene 1982; Spear and Cheney 1989; Zaho et al. 2000). The versatility of these databases provide insight into the fate and consequences of subsurface storage of radioactive waste (e.g., van der Lee and De Windt 2001; Lichtner et al. 2004; Zhang et al. 2008), toxic waste (e.g., Glynn and Brown 1996; Steefel et al. 2005), and CO2 (e.g., Knauss et al. 2005; Oelkers and Schott 2005; Oelkers and Cole 2008; Oelkers et al. 2008). The impressive utility of thermodynamic databases has lead to their incorporation into ‘user-friendly’ chemical speciation, reactive path, and reactive transport computer codes including EQ3 (Wolery 1983), PHREEQC (Parkhurst and Appelo 1999), and CHESS (van der Lee et al. 2002) allowing rapid calculation of mineral solubility and solute speciation in a variety of geochemical systems. A selected list of chemical speciation codes is provided in Table 1⇓. These codes differ is ease of use, but all accurately solve for the equilibrium assemblages of minerals and aqueous species, and mineral solubilities within the limits of their thermodynamics databases. The quality of the results of each of these codes is directly related to the quality of these databases. View this table: Table 1. Selected computer codes enabling calculation of equilibrium constants, chemical speciation, and/or mineral solubility. Geochemical modeling codes such as those listed in Table 1⇑ have advantages and disadvantages. On one hand these computer algorithms allow calculation or prediction of the equilibrium state and/or the evolution of geochemical systems as a function …