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Molecules 2013, 18(8), 9441-9450; doi:10.3390/molecules18089441

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

1
Programa de Ingeniería Molecular, Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas 152, Col. San Bartolo Atepehuacan, C.P. 07730, Mexico City, Mexico
2
Programa de Procesos de Transformación, Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas 152, Col. San Bartolo Atepehuacan, C.P. 07730, Mexico City, Mexico
*
Authors to whom correspondence should be addressed.
Received: 14 May 2013 / Revised: 5 July 2013 / Accepted: 10 July 2013 / Published: 7 August 2013
(This article belongs to the Special Issue Computational Chemistry)
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Abstract

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). Both approximations were used separately to obtain different properties. Four NPEs were selected for this purpose (EO = 4, 7, 11 and 15 length chains). DFT methods provided some electronic properties that are related to the EO units. One of them is the solvation Gibbs energy, which exhibited a linear trend with EO chain length. DPD calculations allow us to observe the dynamic behavior in water of the NPE surfactants. We propose a coarse-grained model which properly simulates the mesophases of each surfactant. This model can be used in other NPEs applications. View Full-Text
Keywords: nonylphenol ethoxylate; surfactant; DFT; DPD; micelles; solvation energy nonylphenol ethoxylate; surfactant; DFT; DPD; micelles; solvation energy
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MDPI and ACS Style

Valencia, D.; Aburto, J.; García-Cruz, I. Electronic Structure and Mesoscopic Simulations of Nonylphenol Ethoxylate Surfactants. A Combined DFT and DPD Study. Molecules 2013, 18, 9441-9450.

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