Dissipative Particle Dynamics Study of Interfacial Properties and the Effects of Nonionic Surfactants on Hydrocarbon/Water Microemulsions

Rezaei, Hossein; Modarress, Hamid

doi:10.1080/01932691.2015.1077453

Cited by 16 publications

(17 citation statements)

References 49 publications

(68 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The polar head of the surfactant molecules will be absorbed by the water molecules through the dipole–dipole interactions, and the nonpolar tail of the surfactant will be attracted toward the oil phase by the covalent bonding. This configuration results in a reduction of the IFT of the interface, which is in accordance with the data extracted from the literature . The IFT value will drop more if the density of the surfactant molecules increases in the mixture.…”

Section: Results and Discussionsupporting

confidence: 90%

“…Based on the configuration of the surfactant molecules at the interface, one can conclude that the IFT is dependent on the morphology of the system. Almost the same trend is reported in the literature 73 as it is shown by the dotted plot in Figure 15.…”

Section: Industrial and Engineering Chemistry Researchsupporting

confidence: 88%

“…Impact of surfactant concentration on interfacial tension at various values of WC (*literature data are extracted from ref ) and at T = 298.15 K and atmospheric pressure in the absence of salt.…”

Section: Results and Discussionmentioning

confidence: 99%

“…Interfacial tension versus water content at different surfactant concentrations (*literature data are extracted from ref ) and at T = 298.15 K and atmospheric pressure.…”

Section: Results and Discussionmentioning

confidence: 99%

“…This configuration results in a reduction of the IFT of the interface, which is in accordance with the data extracted from the literature. 73 The IFT value will drop more if the density of the surfactant molecules increases in the mixture. This trend continues until the interface is saturated with the surfactant molecules.…”

Section: Resultsmentioning

confidence: 99%

See 4 more Smart Citations

Effects of Salt and Surfactant on Interfacial Characteristics of Water/Oil Systems: Molecular Dynamic Simulations and Dissipative Particle Dynamics

Goodarzi

Zendehboudi

2019

Ind. Eng. Chem. Res.

115

View full text Add to dashboard Cite

Multiphase systems and their behaviors/characteristics appear to be crucial in a variety of industries such as the oil and gas sector, pharmaceutical industry, and food industry. In this paper, the mesoscale simulation method is used to predict the interfacial behaviors of the water/oil systems at different temperatures and salt concentrations in the presence of a nonionic surfactant (hexaethylene glycol monododecyl ether). Dissipative particle dynamics (DPD) is employed to model the interfacial properties (e.g., interfacial density and interfacial tension) and structural properties such as the radius of gyration as a function of water/oil ratio, surfactant concentration, temperature, and salinity of oil/surfactant/water mixtures. Molecular dynamics (MD) simulations are carried out to estimate the Flory–Huggins chi parameter by means of temperature-dependent solubility parameter and cohesive energy calculations using Monte Carlo (MC) method, which is then utilized as an input for the DPD approach. The DPD repulsive interaction parameter (a ij ) is also obtained from the dependence of chi parameter to temperature using MD simulations. Both the density profiles and simulation snapshots indicate a well-defined interface between water and oil phases, where the thickness of the layer increases with increasing the surfactant concentration and the peak of density becomes higher accordingly. It is found that the radius of gyration is a weak function of salinity; however, it increases with an increase in the surfactant concentration, revealing that the surfactant molecules become more stretched at the interface. By increasing the water content or water/oil ratio (WC), the interfacial tension increases to reach a maximum value. After the maximum interfacial tension, increasing the water/oil ratio lowers this important parameter. According to the results of the MD simulations, the presence of salt improves the interfacial efficiency of the surfactant by decreasing the interfacial tension, which is in a good agreement with the literature data. Integrating the micro- and mesoscale modeling through chi parameter determination improves the accuracy of the calculations. This integration also decreases the calculation time (and costs). Employing the integrated modeling approach, the dynamic performance of the targeted systems can be thus well-reproduced with respect to the results reported in the literature. This research work offers useful tips for surfactant selection as well as important results and information on the interactions of molecules at water/oil interface, which are central to analyze emulsion stability at different process and thermodynamic conditions.

show abstract

Section: Results and Discussionsupporting

confidence: 90%

Section: Industrial and Engineering Chemistry Researchsupporting

confidence: 88%

Section: Results and Discussionmentioning

confidence: 99%

“…Interfacial tension versus water content at different surfactant concentrations (*literature data are extracted from ref ) and at T = 298.15 K and atmospheric pressure.…”

Section: Results and Discussionmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

See 3 more Smart Citations