Materials discovery of ion-selective membranes using artificial intelligence

Abstract

Significant attempts have been made to improve the production of ion-selective membranes (ISMs) with higher efficiency and lower prices, while the traditional methods have drawbacks of limitations, high cost of experiments, and time-consuming computations. One of the best approaches to remove the experimental limitations is artificial intelligence (AI). This review discusses the role of AI in materials discovery and ISMs engineering. The AI can minimize the need for experimental tests by data analysis to accelerate computational methods based on models using the results of ISMs simulations. The coupling with computational chemistry makes it possible for the AI to consider atomic features in the output models since AI acts as a bridge between the experimental data and computational chemistry to develop models that can use experimental data and atomic properties. This hybrid method can be used in materials discovery of the membranes for ion extraction to investigate capabilities, challenges, and future perspectives of the AI-based materials discovery, which can pave the path for ISMs engineering.

Abstract

Ion separation membranes are of importance for a range of applications, including water treatment, raw material recovery, gas separation, and fuel cells, but traditional research and development methods can be expensive and time-consuming. Here, the authors review the capabilities and limitations of artificial intelligence in the design of high performing ion-selective membranes.