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: 1744702
• 负责人: Heather Benway
• 金额: $ 1.8万
• 依托单位: Woods Hole Oceanographic Institution
• 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 2023-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1744702&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.

由于二氧化碳在海水中的溶解增加而导致的海洋酸化以及累积压力因素（包括酸化，污染，变暖和缺氧）的影响是海洋研究的首要任务。科学进步要求在地球仪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，以评估未来的设想和补救方法。观测科学家和建模者的工作与需要准确了解自然沃茨和用于仪器校准的参考材料和溶液中无机碳酸盐系统的化学形态、pH值以及营养和污染痕量金属有关。在美国和英国的研究人员之间的这个合作项目中，一个科学家团队将致力于创建一个彻底更新的建模工具，用于确定海水的详细化学成分或“物种形成”。调查人员建议，通过建立一个基于Pitzer方程计算溶质和水活动的物种形成模型，使海洋科学家能够逐步改变测量、解释和预测不同组成的天然沃茨中化学物种形成和pH值的能力。这种方法在地球化学领域有着长期的成功记录。该方程是基于这样的概念，即溶解的溶质物种的控制活动之间的相互作用对和三胞胎。这些相互作用的参数的值是从溶液性质的广泛测量确定的。这个项目的工作将包括测量活动和热容量，并利用最近的文献数据来改进和检验模型;对模型进行计算机编码和验证，并制定方法来量化模型预测的物种形成的不确定性与基本测量结果的不确定性之间的关系;与国际海洋学家合作，帮助设计实用的物种形成模型工具和具体应用的相关指南。该项目的成果将是一个经过严格评估的天然沃茨热力学模型，该模型包含（以任何比例）海水中的主要和次要离子、与海水有关的pH缓冲剂以及痕量金属铁、锌、铜和镉，将通过一个项目网站提供给更广泛的社区。学术受益者将是化学海洋学家、水产科学家和在以下领域工作的其他人：海洋酸化，包括极地盐水（季节性冰）;孔隙水化学成岩反应;古海洋学;海水等盐溶液的pH值计量。一名博士后研究人员将通过该项目得到支持和培训。

项目成果

Solid–Liquid Equilibria in Aqueous Solutions of Tris, Tris-NaCl, Tris-TrisHCl, and Tris-(TrisH) 2 SO 4 at Temperatures from 5 to 45 °C

5 至 45 °C 温度下 Tris、Tris-NaCl、Tris-TrisHCl 和 Tris-(TrisH) 2 SO 4 水溶液中的固液平衡

• DOI: 10.1021/acs.jced.0c00744
• 发表时间: 2021
• 期刊: Journal of Chemical & Engineering Data
• 作者: Lodeiro, Pablo;Turner, David R.;Achterberg, Eric P.;Gregson, Florence K.;Reid, Jonathan P.;Clegg, Simon L.
• 通讯作者: Clegg, Simon L.

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.

Chemical speciation models based upon the Pitzer activity coefficient equations, including the propagation of uncertainties. II. Tris buffers in artificial seawater at 25 °C, and an assessment of the seawater ‘Total’ pH scale

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.2022.104096
• 发表时间: 2022
• 期刊: Marine Chemistry
• 影响因子: 3
• 作者: Clegg, Simon L.;Humphreys, Matthew P.;Waters, Jason F.;Turner, David R.;Dickson, Andrew G.
• 通讯作者: Dickson, Andrew G.