title: Electronic structure and mesoscopic simulations of nonylphenol ethoxylate surfactants. a combined DFT and DPD study.
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.
authors: Programa de Ingeniería Molecular, Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas 152, Col San Bartolo Atepehuacan, CP 07730 Mexico City, Mexico. dvalencia@imp.mx.
authors: Diego
authors: D
authors: Valencia
authors: Jorge
authors: J
authors: Aburto
authors: Isidoro
authors: I
authors: García-Cruz
mesh_terms: D005026:Ethylene Glycols / Q000737:chemistry*; D005027:Ethylene Oxide / Q000737:chemistry; D013501:Surface-Active Agents / Q000737:chemistry*
chemical_list: D005026:Ethylene Glycols; D013501:Surface-Active Agents; C021754:terics; D005027:Ethylene Oxide
references: Phys Rev B Condens Matter. 1988 Jan 15;37(2):785-789
references: 9944570