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.
Highlights
Surface active agents compounds have been used for several applications [1]
The surfactants vary in the ethylene oxide (EO) units in the hydrophilic region
The dynamic behavior of these surfactants was studied by dissipative particle dynamics (DPD) simulations
Summary
Surface active agents (surfactants) compounds have been used for several applications [1]. Surfactants are formed by polar and non-polar groups, which can or not have a charge. Surfactant-solvent interaction involves molecular recognition of the accurate groups in the surfactant molecule. As a consequence of these interactions the surfactant exhibited a series of mesophases such as micelles, hexagonal, cubic and lamellar structures, with different geometric forms [2]. These mesophases are called lyotropic liquid crystals because the transition between them is driven by the surfactant-solvent interactions. These interactions depend on concentration and temperature
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