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...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2013-08-01
|
| Series: | Molecules |
| Subjects: | |
| Online Access: | http://www.mdpi.com/1420-3049/18/8/9441 |
| _version_ | 1818109940544307200 |
|---|---|
| author | Isidoro García-Cruz Diego Valencia Jorge Aburto |
| author_facet | Isidoro García-Cruz Diego Valencia Jorge Aburto |
| author_sort | Isidoro García-Cruz |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-11T02:39:14Z |
| format | Article |
| id | doaj.art-7060fbf121474ee2af9068d1558d6fc2 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-12-11T02:39:14Z |
| publishDate | 2013-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-7060fbf121474ee2af9068d1558d6fc22022-12-22T01:23:38ZengMDPI AGMolecules1420-30492013-08-011889441945010.3390/molecules18089441Electronic Structure and Mesoscopic Simulations of Nonylphenol Ethoxylate Surfactants. A Combined DFT and DPD StudyIsidoro García-CruzDiego ValenciaJorge AburtoThe 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.http://www.mdpi.com/1420-3049/18/8/9441nonylphenol ethoxylatesurfactantDFTDPDmicellessolvation energy |
| spellingShingle | Isidoro García-Cruz Diego Valencia Jorge Aburto Electronic Structure and Mesoscopic Simulations of Nonylphenol Ethoxylate Surfactants. A Combined DFT and DPD Study Molecules nonylphenol ethoxylate surfactant DFT DPD micelles solvation energy |
| title | Electronic Structure and Mesoscopic Simulations of Nonylphenol Ethoxylate Surfactants. A Combined DFT and DPD Study |
| title_full | Electronic Structure and Mesoscopic Simulations of Nonylphenol Ethoxylate Surfactants. A Combined DFT and DPD Study |
| title_fullStr | Electronic Structure and Mesoscopic Simulations of Nonylphenol Ethoxylate Surfactants. A Combined DFT and DPD Study |
| title_full_unstemmed | Electronic Structure and Mesoscopic Simulations of Nonylphenol Ethoxylate Surfactants. A Combined DFT and DPD Study |
| title_short | Electronic Structure and Mesoscopic Simulations of Nonylphenol Ethoxylate Surfactants. A Combined DFT and DPD Study |
| title_sort | electronic structure and mesoscopic simulations of nonylphenol ethoxylate surfactants a combined dft and dpd study |
| topic | nonylphenol ethoxylate surfactant DFT DPD micelles solvation energy |
| url | http://www.mdpi.com/1420-3049/18/8/9441 |
| work_keys_str_mv | AT isidorogarciacruz electronicstructureandmesoscopicsimulationsofnonylphenolethoxylatesurfactantsacombineddftanddpdstudy AT diegovalencia electronicstructureandmesoscopicsimulationsofnonylphenolethoxylatesurfactantsacombineddftanddpdstudy AT jorgeaburto electronicstructureandmesoscopicsimulationsofnonylphenolethoxylatesurfactantsacombineddftanddpdstudy |