Comprehensive insights into molecular simulation-driven advances in functional materials for pollutant mitigation

Abstract

Removing gaseous pollutants from the environment is a pressing global concern due to their detrimental effects on human health and ecosystems. Adsorbents, materials capable of capturing and retaining gaseous molecules, play a crucial role in addressing this issue. While laboratory experiments are indispensable for adsorbent development, they can be time-consuming and resource-intensive. On the other hand, molecular simulation methods offer a powerful alternative by providing insights into the adsorption process at the molecular level. This review article explores the application of molecular simulation in designing and optimizing functional materials for gaseous pollutant mitigation. It discusses the fundamental principles of molecular simulation techniques and their advantages over traditional laboratory methods. A wide range of adsorbent materials, including polymers, carbon nanotubes, graphene oxide, zeolites, metal-organic frameworks, zeolitic imidazolate frameworks, and covalent organic frameworks, are examined in detail. Numerous practical examples illustrate how molecular simulation can predict adsorption capacities, selectivity, and kinetics. This review aims to empower researchers to create more efficient and sustainable solutions for gaseous pollutant removal by providing a comprehensive overview of molecular simulation methods and their applications in adsorbent development. The insights gained from molecular simulation can accelerate the development of innovative adsorbents, ultimately contributing to a cleaner and healthier environment.