MINEQL+: A software environment for chemical equilibrium modeling

Abstract Water quality issues are essential to environmental policy at all levels of government. In order to better understand the chemistry of aquatic systems, computational models have been developed that calculate the chemical equilibrium (CE) behavior of chemical constituents in solution. These models have considerable potential as tools in studying groundwater geochemistry, aquatic toxicology, or water and waste water engineering. Although numerically advanced, these models are typically poor with respect to human interaction and data management issues. In this paper, the process of CE modeling is examined within the context of developing data management and modeling environment software. We explore the issues of software extendibility and modularization, user interface, dynamic editing, and data management as a means of developing software that allows better use and learning of CE modeling. MINEQL+ is a CE modeling environment that employs these software qualities. As an integrated environment, MINEQL+ represents a new direction in CE research by building on a solid numerical structure while emphasizing ease of model use.