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AquaEnv: an aquatic acid-base modelling environment in R
Hofmann, A.F.; Soetaert, K.; Middelburg, J.; Meysman, F.J.R. (2010). AquaEnv: an aquatic acid-base modelling environment in R. Aquat. Geochem. 16(4): 507-546. dx.doi.org/10.1007/s10498-009-9084-1
In: Aquatic Geochemistry. Springer/Springer Science+Business Media: London; Dordrecht; Boston. ISSN 1380-6165; e-ISSN 1573-1421, meer
Peer reviewed article  

Beschikbaar in  Auteurs 

Trefwoorden
    Marien; Brak water; Zoet water
Author keywords
    Acid-base chemistry; pH modelling; Ocean acidification;Reactive-transport models; Marine estuarine and freshwater systems; CO2air-sea exchange; In silico titration; TA determination

Auteurs  Top 
  • Hofmann, A.F., meer
  • Soetaert, K.
  • Middelburg, J.
  • Meysman, F.J.R., meer

Abstract
    AquaEnv is an integrated software package for aquatic chemical model generation focused on ocean acidification and antropogenic CO2 uptake. However, the package is not restricted to the carbon cycle or the oceans: it calculates, converts, and visualizes information necessary to describe pH, related CO2 air-water exchange, as well as aquatic acid-base chemistry in general for marine, estuarine or freshwater systems. Due to the fact that it includes the relevant acid-base systems, it can also be applied to pore water systems and anoxic waters. AquaEnv is implemented in the open source programming language R, which allows for a flexible and versatile application: AquaEnv 's functionality can be used stand-alone as well as seamlessly integrated into reactive-transport models in the R modelling environment. Additionally, AquaEnv provides a routine to simulate and investigate titrations of water samples with a strong acid or base, as well as a routine that allows for a determination of total alkalinity and total carbonate values from recorded titration curves using non-linear curve-fitting.

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