Through a new computational methodology, scientists from Prof. Carles Bo’s group at the Institute of Chemical Research of Catalonia (ICIQ-CERCA) have simulated complex processes involving different chemical species and diverse conditions. These processes formed nanostructures called polyoxometalates (POMs).
POMs are a unique nanostructure class of transition metal atoms connected by oxygen atoms. These atoms can create various well-defined structures with varying dimensions and forms.
These nanostructures are created by simple metal oxides self-assembling under various conditions, including pH, temperature, pressure, ionic force, total metal concentration, and the presence of counterions and reducing agents. The combination of all these factors makes controlling their synthesis more difficult.
Using statistical techniques that enable the effective and scalable processing of several speciation models and their accompanying systems of non-linear equations, researchers can now forecast the impact of these factors and the ideal conditions to generate a single species of POM. This is significant since POMs are known to speed up several vital reactions in catalysis, the first significant use for these nanostructures.
Prof. Carles Bo said, “Our group has recently developed unique methods to study the chemistry of polyoxometalates in solution, as well as their speciation and formation mechanisms. This research can potentially discover the experimental conditions needed to make new materials.”
The POMSimulator software package, developed by Prof. Bo’s group, is available as open-source software and helps comprehend the creation mechanisms of POMs. Making the code publicly available gives researchers an additional tool to help identify new POMs.
Additionally, by opening the code, other scientists can alter it to suit their requirements.
The approach being described presently is a more stable iteration of this POMSimulator. It offers fresh and insightful information on species dispersion under various chemical environments, expanding our understanding of complex systems speciation.
Jordi Buils, the first author of this work and PhD student at Prof. Carles Bo’s group, said, “In the age of Big Data, Machine Learning, and Artificial Intelligence, it is crucial to use every bit of information in our hands. Our work has taken POMSimulator to the next level of data usage.”
Journal Reference:
- Jordi Buils, Diego Garay-Ruiz et al. Computational insights into aqueous speciation of metal-oxide nanoclusters: an in-depth study of the Keggin phosphomolybdate. Chemical Science. DOI: 10.1039/D4SC03282A