Advanced Separation and Digital Strategies for Chemical Warfare Agent Mitigation

Abstract

The persistent threat posed by chemical warfare agents (CWAs) arises from their acute toxicity, rapid environmental mobility, and long-lasting physiological and ecological impacts. Effective emergency response requires rapid and reliable decontamination strategies, and separation-based processes have emerged as critical tools for isolating, capturing, and neutralising these agents across air, water, and surface environments. This review synthesises recent advances in adsorption technologies, metal organic frameworks (MOFs), membrane filtration, gas stripping, and catalytic and oxidation-based
approaches, highlighting how engineered materials and tuneable interfaces have enhanced selectivity and efficiency in CWA 
separation. Complementing these developments, molecular modelling, Monte Carlo and molecular dynamics simulations, highthroughput screening, and machine learning driven prediction have accelerated material discovery and deepened understanding of the structural and chemical factors governing CWA capture and degradation. Despite these advancements, persistent challenges including limited real agent validation, scalability constraints, fouling and material degradation, and uncertainties in computational models continue to restrict widespread field deployment. Emerging digital tools, such as AI assisted analytics, real-time data interpretation, and early-stage digital twin frameworks offer significant potential to strengthen situational awareness and operational readiness. Overall, continued progress will depend on integrating traditional separations with advanced computational and digital methods to develop robust, adaptive, and field ready decontamination systems capable of responding to evolving chemical threats.