Exploring the effect of additives on polyamide membrane surface for seawater desalination using density functional tools

Exploring the effect of additives on polyamide membrane surface for seawater desalination using density functional tools

The efficiency of certain additives like tryptophan (TRP), adenosine monophosphate (AMP) and phenethylamine (PEA) on polyamide membrane (PA) surface for better salt rejection is studied through density functional theory. The interaction energies of monovalent (Na+, K+) and divalent (Ca2+, Mg2+) cati...

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Veröffentlicht in:Desalination 2015-07, Vol.367, p.28-36
Hauptverfasser: Pandian, Shanthi, Katha, Anki Reddy, Moon, Jun Hyuk, Kolake, Subramanya Mayya, Han, Sungsoo
Format: Artikel
Sprache:eng
Schlagworte:
Additives
Binding
Cations
Density
Density functional theory
Desalination
Global and local descriptors
Interaction energies
Marine
Membranes
Polyamide membrane
Polyamide resins
Rejection
Salt rejection
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Zusammenfassung:The efficiency of certain additives like tryptophan (TRP), adenosine monophosphate (AMP) and phenethylamine (PEA) on polyamide membrane (PA) surface for better salt rejection is studied through density functional theory. The interaction energies of monovalent (Na+, K+) and divalent (Ca2+, Mg2+) cations with pure PA and modified PA surfaces are calculated and a stronger binding of divalent cations over monovalent cations is noticed. The increasing order of binding of PA surfaces with metal-ions is PA_PEA
ISSN:0011-9164
1873-4464
DOI:10.1016/j.desal.2015.03.034