Toward a Quality-Controlled and Accessible Pitzer Model for Seawater and Related Systems
Toward a Quality-Controlled and Accessible Pitzer Model for Seawater and Related Systems
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DOI：
10.3389/fmars.2016.00139
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发表时间：
2016-09
影响因子：
3.7
通讯作者：
D. Turner;E. Achterberg;C. Chen;S. Clegg;V. Hatje;M. T. Maldonado;S. Sander;C. M. G. van den Berg;Mona Wells
中科院分区：
文献类型：
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作者：
D. Turner;E. Achterberg;C. Chen;S. Clegg;V. Hatje;M. T. Maldonado;S. Sander;C. M. G. van den Berg;Mona Wells
我们阐述了海水和相关自然沃茨的质量控制化学形态模型的必要性，这是SCOR工作组145的主要重点。模型开发是基于Pitzer方程的海水电解质和微量成分。这些方程可用于计算溶解离子和分子的活性，并结合热力学平衡常数，化学形态。需要解决的主要任务是确保Pitzer模型参数的内部一致性（表示物种对和三胞胎之间的相互作用，最终确定计算的活动），评估不确定性，并确定应通过新的测量来解决的重要数据差距。人们认识到，天然有机物在许多水生生态系统中起着重要的作用，并讨论了包括这种材料在一个基于Pitzer模型的选项。模型开发过程从核心组件开始，包括海水电解质和控制pH值的弱酸。然后，可以通过加入额外的化学成分、改变标准海水成分和/或扩大温度和压力范围来扩展该核心模型，而不会影响其有效性。确定了七个重要的应用领域：公海酸化;微量营养盐地球化学和地球化学示踪剂;实验室研究中的微量营养盐行为;沿海和河口沃茨的水质;孔隙沃茨中营养盐和微量金属的循环;热液系统中的化学平衡;盐水和盐湖。
We elaborate the need for a quality-controlled chemical speciation model for seawater and related natural waters, work which forms the major focus of SCOR Working Group 145. Model development is based on Pitzer equations for the seawater electrolyte and trace components. These equations can be used to calculate activities of dissolved ions and molecules and, in combination with thermodynamic equilibrium constants, chemical speciation. The major tasks to be addressed are ensuring internal consistency of the Pitzer model parameters (expressing the interactions between pairs and triplets of species, which ultimately determines the calculated activities), assessing uncertainties, and identifying important data gaps that should be addressed by new measurements. It is recognised that natural organic matter plays an important role in many aquatic ecosystems, and options for including this material in a Pitzer-based model are discussed. The process of model development begins with the core components which include the seawater electrolyte and the weak acids controlling pH. This core model can then be expanded by incorporating additional chemical components, changing the standard seawater composition and/or broadening the range of temperature and pressure, without compromising its validity. Seven important areas of application are identified: open ocean acidification; micro-nutrient biogeochemistry and geochemical tracers; micro-nutrient behaviour in laboratory studies; water quality in coastal and estuarine waters; cycling of nutrients and trace metals in pore waters; chemical equilibria in hydrothermal systems; brines and salt lakes.