Towards a quality-controlled and accessible Pitzer model for seawater and related systems
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...
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ftdoajarticles:oai:doaj.org/article:aaf0caba26a146eebee979e9eff7f8ea 2023-05-15T17:51:42+02:00 Towards a quality-controlled and accessible Pitzer model for seawater and related systems David Turner Eric Pieter Achterberg Chen-tung Arthur Chen Simon Clegg Vanessa Hatje Maria Maldonado Sylvia Gertrud Sander Constant MG van den Berg Mona Wells 2016-09-01T00:00:00Z https://doi.org/10.3389/fmars.2016.00139 https://doaj.org/article/aaf0caba26a146eebee979e9eff7f8ea EN eng Frontiers Media S.A. http://journal.frontiersin.org/Journal/10.3389/fmars.2016.00139/full https://doaj.org/toc/2296-7745 2296-7745 doi:10.3389/fmars.2016.00139 https://doaj.org/article/aaf0caba26a146eebee979e9eff7f8ea Frontiers in Marine Science, Vol 3 (2016) Seawater pH modelling Trace metals biogeochemical cycles chemical speciation Science Q General. Including nature conservation geographical distribution QH1-199.5 article 2016 ftdoajarticles https://doi.org/10.3389/fmars.2016.00139 2022-12-30T22:39:56Z 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. Article in Journal/Newspaper Ocean acidification Directory of Open Access Journals: DOAJ Articles Triplets ENVELOPE(-59.750,-59.750,-62.383,-62.383) Frontiers in Marine Science 3 |
institution |
Open Polar |
collection |
Directory of Open Access Journals: DOAJ Articles |
op_collection_id |
ftdoajarticles |
language |
English |
topic |
Seawater pH modelling Trace metals biogeochemical cycles chemical speciation Science Q General. Including nature conservation geographical distribution QH1-199.5 |
spellingShingle |
Seawater pH modelling Trace metals biogeochemical cycles chemical speciation Science Q General. Including nature conservation geographical distribution QH1-199.5 David Turner Eric Pieter Achterberg Chen-tung Arthur Chen Simon Clegg Vanessa Hatje Maria Maldonado Sylvia Gertrud Sander Constant MG van den Berg Mona Wells Towards a quality-controlled and accessible Pitzer model for seawater and related systems |
topic_facet |
Seawater pH modelling Trace metals biogeochemical cycles chemical speciation Science Q General. Including nature conservation geographical distribution QH1-199.5 |
description |
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. |
format |
Article in Journal/Newspaper |
author |
David Turner Eric Pieter Achterberg Chen-tung Arthur Chen Simon Clegg Vanessa Hatje Maria Maldonado Sylvia Gertrud Sander Constant MG van den Berg Mona Wells |
author_facet |
David Turner Eric Pieter Achterberg Chen-tung Arthur Chen Simon Clegg Vanessa Hatje Maria Maldonado Sylvia Gertrud Sander Constant MG van den Berg Mona Wells |
author_sort |
David Turner |
title |
Towards a quality-controlled and accessible Pitzer model for seawater and related systems |
title_short |
Towards a quality-controlled and accessible Pitzer model for seawater and related systems |
title_full |
Towards a quality-controlled and accessible Pitzer model for seawater and related systems |
title_fullStr |
Towards a quality-controlled and accessible Pitzer model for seawater and related systems |
title_full_unstemmed |
Towards a quality-controlled and accessible Pitzer model for seawater and related systems |
title_sort |
towards a quality-controlled and accessible pitzer model for seawater and related systems |
publisher |
Frontiers Media S.A. |
publishDate |
2016 |
url |
https://doi.org/10.3389/fmars.2016.00139 https://doaj.org/article/aaf0caba26a146eebee979e9eff7f8ea |
long_lat |
ENVELOPE(-59.750,-59.750,-62.383,-62.383) |
geographic |
Triplets |
geographic_facet |
Triplets |
genre |
Ocean acidification |
genre_facet |
Ocean acidification |
op_source |
Frontiers in Marine Science, Vol 3 (2016) |
op_relation |
http://journal.frontiersin.org/Journal/10.3389/fmars.2016.00139/full https://doaj.org/toc/2296-7745 2296-7745 doi:10.3389/fmars.2016.00139 https://doaj.org/article/aaf0caba26a146eebee979e9eff7f8ea |
op_doi |
https://doi.org/10.3389/fmars.2016.00139 |
container_title |
Frontiers in Marine Science |
container_volume |
3 |
_version_ |
1766158924672663552 |