Electronic Structure and Mesoscopic Simulations of Nonylphenol Ethoxylate Surfactants. A Combined DFT and DPD Study

Electronic Structure and Mesoscopic Simulations of Nonylphenol Ethoxylate Surfactants. A Combined DFT and DPD Study

The aim of this work was to gain insight into the effect of ethylene oxide (EO) chains on the properties of a series of nonylphenol ethoxylate (NPE) surfactants. We performed a theoretical study of NPE surfactants by means of density functional theory (DFT) and dissipative particle dynamics (DPD). B...

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Bibliographic Details
Main Authors: Isidoro García-Cruz, Diego Valencia, Jorge Aburto
Format: Article
Language:English
Published: MDPI AG 2013-08-01
Series:Molecules
Subjects:
nonylphenol ethoxylate
surfactant
DFT
DPD
micelles
solvation energy
Online Access:http://www.mdpi.com/1420-3049/18/8/9441

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