Molecular dynamics simulations of organic-aqueous interfaces under influence of organophosphorus extractants

Vol 2, 2023 - 165773
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Abstract

We successfully analyzed the impact of the carbon chain structure of organophosphorus compounds on interfacial properties using molecular dynamics simulations.
Our acquired values for interfacial tension and critical micelle concentration align with the existing literature.
Both the interfacial concentration and the structural packing ability directly influence interfacial tension.
By understanding the effects of molecular structure on interfacial properties, it becomes possible to design novel and more efficient organophosphorus extractants.

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Institutions
  • 1 CETEM - Centro de Tecnologia Mineral
  • 2 Fundação Técnico-Educacional Souza Marques - FTESM / Faculdade de Filosofia, Ciências e Letras
  • 3 Universidade Federal do Rio de Janeiro
  • 4 Universidade Federal Fluminense
Track
  • Molecular Dynamics
Keywords
solvent extraction; Molecular Dynamics (MD); Liquid-Liquid Interface; Critical Micelle Concentration (CMC)