Molecular Dynamics Simulations of Amine-Starch Clathrate formation

Vol 2, 2023 - 165776
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Abstract

Surfactant-polymer clathrates are assemblies resulting from the intricate balance between forces.
These complexes in the context of mineral froth flotation, can be detrimental affect flotation.
In this work we study the formation of etheramine-starch clathrate formation.
MD Simulations were performed on bulk solution and gas-liquid interfacial systems using GROMACS;
CHARMM36 and CgenFF force fields, ligands 3-decoxypropan-1-amine and an amylose (chain of 18 glucose units).
MD simulations showed the formation of clathrates in bulk solution differently from gas-liquid systems.

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Institutions
  • 1 CETEM / Centro de Tecnologia Mineral / LABMOL
  • 2 Centro de Tecnologia Mineral (CETEM)
  • 3 CETEM - Centro de Tecnologia Mineral
  • 4 Universidade Estadual de Campinas / Instituto de Química / Departamento de Físico-Química
  • 5 COPTM / Centro de Tecnologia Mineral / CETEM
Track
  • Molecular Dynamics
Keywords
Clathrates; Non-Covalent Complexes; Polysaccharides; molecular dynamics