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Pure and Applied Chemistry

The Scientific Journal of IUPAC

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Volume 86, Issue 7 (Jul 2014)

Issues

Chemical speciation in fresh, saline and hyper-saline waters

Stefka Tepavitcharova
  • Corresponding author
  • Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Acad. G. Bonchev Str., Bl.11, 1113 Sofia, Bulgaria
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/ Diana Rabadjieva
  • Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Acad. G. Bonchev Str., Bl.11, 1113 Sofia, Bulgaria
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Tihomir Todorov
  • Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Acad. G. Bonchev Str., Bl.11, 1113 Sofia, Bulgaria
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/ Antonina Kovacheva
  • Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Acad. G. Bonchev Str., Bl.11, 1113 Sofia, Bulgaria
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/ Manos Dassenakis
  • University of Athens, Department of Chemistry, Laboratory of Environmental Chemistry, Panepistimiopolis, Kouponia, 15771 Athens, Greece
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/ Vasiliki Paraskevopoulou
  • University of Athens, Department of Chemistry, Laboratory of Environmental Chemistry, Panepistimiopolis, Kouponia, 15771 Athens, Greece
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Published Online: 2014-06-14 | DOI: https://doi.org/10.1515/pac-2014-0107

Abstract

A thermodynamic model is proposed, which combines the ion association and the ion interaction models using the extended database pit2010.dat for a more precise modeling of the chemical species of micro components in natural waters of varying ionic strength (fresh, saline and hyper-saline). Compared to the ion association model, the proposed combined model more adequately describes the complex character of the ionic interactions. The performance of the combined ion association/ion interaction model compared to that of the ion association model is illustrated in case studies of several Bulgarian natural water systems of different ionic strength and type of pollution. The results are interpreted in terms of the chemical behavior of the metals and of their chemical species in the water systems, which is defined by the redox potential, pH, cationic and anionic organic and inorganic composition of the water systems and by the ability of the metals to preferentially coordinate with some anions, as well as by the stability of the corresponding species. The affinity of the transition metals towards the ligands is explained by the “hardness-softness” factor and the crystal field stabilization energy (CFSE).

Keywords: chemical speciation; computer modeling; environmental chemistry; ion association model; ion interaction model; IUPAC Congress-44; mining polluted waters; thermodynamic modeling; urban polluted waters; water

Article note: A collection of invited papers based on presentations on the Environmental Chemistry theme at the 44th IUPAC Congress, Istanbul, Turkey, 11–16 August 2013.

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About the article

Corresponding author: Stefka Tepavitcharova, Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Acad. G. Bonchev Str., Bl.11, 1113 Sofia, Bulgaria, e-mail:


Published Online: 2014-06-14

Published in Print: 2014-07-22


Citation Information: Pure and Applied Chemistry, ISSN (Online) 1365-3075, ISSN (Print) 0033-4545, DOI: https://doi.org/10.1515/pac-2014-0107.

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