Work

Molecular insights into the selective interaction of endocrine-disrupting chemicals with poly(mannuronate) in aqueous systems: a multiscale computational study

Year: 2026

Type: article

Abstract: mannuronate blocks constituting the polymer, providing a pathway for optimizing binding selectivity. Frontier molecular orbital analysis revealed distinct donor-acceptor characteristics for mannuronate-EDC complexes compared to mannuronate-water systems. These variations result in lower Flory-Huggins interaction parameters and enhanced thermodynamic compatibility of EDCs with the polymer matrix, suggesting preferential association in aqueous environments. Overall, this study provides molecular-level insights into the rational design of materials for the selective removal of EDCs from water systems.

Source: RSC Advances

DOI: 10.1039/d6ra03309a

Authors: Victoria T. Adeleke, Khalid Osman, Samuel M. Mugo, Madison M. Lasich

Institutions: Mangosuthu University of Technology, MacEwan University, University of KwaZulu-Natal

Language: English

Topic: Adsorption and biosorption for pollutant removal

Subfield: Water Science and Technology

Field: Environmental Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,042

Funder: Center for High Performance Computing