Collaborative Research: NSFGEO-NERC: A Thermodynamic Chemical Speciation Model for the Oceans, Seas, and Estuaries

合作研究：NSFGEO-NERC：海洋和河口的热力学化学形态模型

• 批准号: 1744653
• 负责人: Andrew Dickson
• 金额: $ 48.15万
• 依托单位: University of California-San Diego Scripps Inst of Oceanography
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2017
• 资助国家: 美国
• 起止时间: 2017-09-01 至 2022-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1744653&HistoricalAwards=false
• 关键词: Collaborative; Research; NSFGEO; NERC; Thermodynamic

Ocean acidification due to increasing dissolution of carbon dioxide in seawater, and the effects of cumulative stressors (including acidification, pollution, warming, and anoxia) are among the top priorities for ocean research. Scientific progress requires accurate and consistent measurements across the globe to monitor and understand present effects, and modelling to evaluate future scenarios and methods of remediation. The work of observational scientists and modelers is linked by the need for an accurate knowledge of the chemical speciation of the inorganic carbonate system, pH, and nutrient and contaminate trace metals, in both natural waters and the reference materials and solutions used for instrument calibration. In this collaborative project between investigators in the U.S. and the United Kingdom, a team of scientists will work to create a thoroughly updated modeling tool for determining the detailed chemical composition, or "speciation," of seawater. The investigators propose to create a step change in the capability of marine scientists to measure, interpret, and predict chemical speciation and pH in natural waters of varying composition by creating a speciation model based upon the Pitzer equations for the calculation of solute and water activities. The approach has a long track record of success in geochemistry. The equations are based upon the concept that interactions between pairs and triplets of dissolved solute species control activities. The values of the parameters for these interactions are determined from a wide range of measurements of solution properties. Work in this project will include measuring activities and heat capacities, and using recent literature data, to improve and test the model; the computer coding and validation of the model and the development of methods to quantify the relationship between uncertainties in model-predicted speciation and those in the underlying measurements; and engagement with oceanographers internationally to help design practical speciation modelling tools and associated guidance for specific applications. The result of this project will be a critically-evaluated thermodynamic model of natural waters containing (in any proportion) the major and minor ions of seawater, seawater-related pH buffers, and the trace metals iron, zinc, copper, and cadmium, to be made available to the wider community through a project web site. The academic beneficiaries will be chemical oceanographers, aquatic scientists, and others working in the following areas: ocean acidification including polar brines (in seasonal ice); pore water chemistry diagenetic reactions; paleoceanography; metrology of pH in saline solutions such as seawater. A postdoctoral researcher will be supported and trained through this project.

海洋酸化是由于二氧化碳在海水中溶解的增加，以及累积压力因素（包括酸化、污染、变暖和缺氧）的影响，是海洋研究的重中之重。科学进步需要在全球范围内进行准确和一致的测量，以监测和了解目前的影响，并建立模型以评估未来的情景和补救方法。观测科学家和建模者的工作与需要准确了解天然水体和用于仪器校准的参考物质和溶液中无机碳酸盐系统的化学形态、pH值、营养物质和污染微量金属的需求有关。在这个美国和英国研究人员的合作项目中，一组科学家将致力于创建一个彻底更新的建模工具，以确定海水的详细化学成分或“物种形成”。研究人员建议通过建立一个基于计算溶质和水活度的Pitzer方程的物种形成模型，在海洋科学家测量、解释和预测不同组成的自然水中的化学物种形成和pH值的能力上创造一个台阶。这种方法在地球化学领域有着长期的成功记录。这些方程是基于溶质对和三组溶质之间的相互作用控制活性的概念。这些相互作用的参数值是根据对溶液性质的广泛测量确定的。该项目的工作将包括测量活动和热容，并使用最近的文献数据来改进和测试模型；模型的计算机编码和验证，以及开发量化模型预测的物种形成的不确定性与基础测量的不确定性之间关系的方法；并与国际海洋学家合作，帮助设计实用的物种建模工具和相关的具体应用指南。该项目的结果将是一个经过严格评估的自然水热力学模型，该模型含有（任何比例）海水的主要和次要离子、与海水有关的pH缓冲液以及微量金属铁、锌、铜和镉，该模型将通过一个项目网站向更广泛的社区提供。学术受益者将是化学海洋学家、水生科学家和其他在以下领域工作的人：海洋酸化，包括极地盐水（在季节性冰中）；孔隙水化学成岩反应；古海洋学;盐溶液（如海水）中pH值的计量学。通过该项目将支持和培训一名博士后研究员。

项目成果

Chemical speciation models based upon the Pitzer activity coefficient equations, including the propagation of uncertainties. III. Seawater from the freezing point to 45 °C, including acid-base equilibria

基于 Pitzer 活度系数方程的化学形态模型，包括不确定性的传播。

• DOI: 10.1016/j.marchem.2022.104196
• 发表时间: 2023
• 期刊: Marine Chemistry
• 影响因子: 3
• 作者: Clegg S

Chemical speciation models based upon the Pitzer activity coefficient equations, including the propagation of uncertainties: Artificial seawater from 0 to 45 °C

基于 Pitzer 活度系数方程的化学形态模型，包括不确定性的传播：0 至 45°C 的人造海水

• DOI: 10.1016/j.marchem.2022.104095
• 发表时间: 2022
• 期刊: Marine Chemistry
• 影响因子: 3
• 作者: Humphreys, Matthew P.;Waters, Jason F.;Turner, David R.;Dickson, Andrew G.;Clegg, Simon L.
• 通讯作者: Clegg, Simon L.