Interdisciplinary Integration of Molecular Modeling and Circular Economy for Sustainable Materials and Processes

Abstract

The integration of Molecular Modeling (MM) and Circular Economy (CE) establishes a scientific basis for designing sustainable materials and optimizing low-impact technological processes. CE provides systemic principles for resource efficiency and material recirculation, while MM offers atomistic and electronic-structure insights that clarify mechanisms essential for circular technological development. Bibliometric data reveal a sharp increase in ECMM studies after 2018, indicating the emergence of a consolidated interdisciplinary field. Case studies demonstrate how MM supports circular strategies by predicting extraction mechanisms in aqueous two-phase systems, evaluating ion selectivity in MOFs, and elucidating adsorption pathways relevant to CO₂ capture and storage. Together, these applications show that MM enhances process predictability, reduces experimental demand, and accelerates the development of regenerative, carbon-efficient technologies aligned with CE principles. This convergence, therefore, strengthens the scientific foundation necessary for scalable circular solutions and contributes to global decarbonization efforts.