晶体溶解模拟器

capablanca is an MPI-based implementation of a first-nearest-neighbor dissolution and deposition model written in C++. An electrochemically-based model of crystal dissolution has been developed in which (electro-)chemical reactions are formulated as Monte Carlo rules. The electrochemical model used assumes bonding in the solid to be a function of first nearest neighbors only, although more general reactions are also supported. capablanca is an implementation of a first-nearest-neighbor dissolution model used in my master"s thesis (available at http://www.mendeley.com/profiles/neal-davis1/ ) to simulate crystal dissolution. Ultimately, that work was towards developing a first-principles-based model of used nuclear fuel dissolution, which would lead to improved understanding of chemical reaction mechanisms relevant to separations processes. This code represents an implementation of a piece of such a model, although currently experimental data to provide validation are lacking.