AquaEnv - an Aquatic acid-base modelling Environment in R (THESIS VERSION)

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 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. AquaEnv is implemented in the open source programming language R and its functionality can be seamlessly integrated into reactive-transport models. 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.