POMSimulator: An open-source tool for predicting the aqueous speciation and self-assembly mechanisms of polyoxometalates

Identificador:  imarina:9369653

Handle: https://hdl.handle.net/20.500.11797/imarina9369653

Autors:  Petrus, Enric; Buils, Jordi; Garay-Ruiz, Diego; Segado-Centellas, Mireia; Bo, Carles

Resum:
Elucidating the speciation (in terms of concentration versus pH) and understanding the formation mechanisms of polyoxometalates remains a significant challenge, both in experimental and computational domains. POMSimulator is a new methodology that tackles this problem from a purely computational perspective. The methodology uses results from quantum mechanics based methods to automatically set up the chemical reaction network, and to build speciation models. As a result, it becomes possible to predict speciation and phase diagrams, as well as to derive new insights into the formation mechanisms of large molecular clusters. In this work we present the main features of the first open-source version of the software. Since the first report [Chem. Sci. 2020, 11, 8448-8456], POMSimulator has undergone several improvements to keep up with the growing challenges that were tackled. After four years of research, we recognize that the source code is sufficiently stable to share a polished and user-friendly version. The Python code, manual, examples, and install instructions can be found at .