Dissipative particle dynamics (DPD) study of hydrocarbon–water interfacial tension (IFT)

Rezaei, Hossein; Modarress, Hamid

doi:10.1016/j.cplett.2014.12.033

Cited by 51 publications

(89 citation statements)

References 32 publications

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“…where, ii a is the DPD interaction parameter for two similar particles (beads) which can be determined by using the isothermal compressibility of water and the relevant procedure has been explained in our previous work [23] . B k and T are respectively Boltzmann constant and Kelvin temperature.…”

Section: Models and Interaction Parametersmentioning

confidence: 99%

“…Here, attempt is made to investigate the best beading procedure to find the optimum number of water molecules (N m ) in a bead and the optimum number of beads in a macromolecule. Following our previous work [23] , the equality of all bead volumes is considered which is a necessary assumption in order to conform to the Flory-Huggins (FH) theory [34] .…”

Section: Models and Interaction Parametersmentioning

confidence: 99%

“…In the case of macromolecules like polymers, several beads which are joined by spring represent the macromolecule [22] . 6 DPD models, in a similar manner as conventional MD, are based on Newton's laws of motion [23] . There is force, f i acting on the ith bead which is expressed as:…”

Section: Dissipative Particle Dynamics (Dpd) Simulationmentioning

confidence: 99%

“…ij , can be evaluated from the heat of mixing of the 9 components i and j and by Hildebrand-Scatchard regular solution theory where ij is expressed as [35][35] [35][35] [35] : (18) where, ) (T and b are respectively temperature (T) dependent solubility parameter and the average bead volume [33] . The values of the Hildebrand-Scatchard solubility parameters can be determined by using all-atom molecular dynamics (AAMD) simulation [18,23,36,37] and in what follows, the AAMD calculation procedure is described.…”

Section: Models and Interaction Parametersmentioning

confidence: 99%

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

Rezaei

Modarress

2015

Journal of Dispersion Science and Technology

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The aim of this work was to apply DPD mesoscopic simulations to study the interfacial orientation and the effect of the non-ionic surfactant, hexaethylene glycol monododecyl ether (C 12 E 6 ), on different (oil (Dodecane)/water) microemulsion systems. Hildebrandsolubility-parameters and the Flory-Huggins/Hansen-solubility-parameter (FH/HSP) models were combined to evaluate the DPD interaction parameter ( ij a ) where the solubility parameters ( i ) as DPD input parameters were preliminary validated by allatom molecular dynamics (MD) results and experimental data. The interfacial property dependence of (Dodecane/water/C 12 E 6 ) system on the oil/water (o/w) ratio and on the concentration of surfactant and orientation at the interface were investigated. It was found that the surfactant addition reduced the IFT of (oil/water) interfaces and this reduction was more efficient for water in oil microemulsions ( 1 o/w ).

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Section: Models and Interaction Parametersmentioning

confidence: 99%

Section: Models and Interaction Parametersmentioning

confidence: 99%

Section: Dissipative Particle Dynamics (Dpd) Simulationmentioning

confidence: 99%

Section: Models and Interaction Parametersmentioning

confidence: 99%

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

Rezaei

Modarress

2015

Journal of Dispersion Science and Technology

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“…Cell compositions were fixed to be mixture 50:50 binary components. Several properties such as density, isothermal compressibility, and solubility parameters of an individual component are taken from Martini et al [27] and Rezaei et al [28]. An equilibration period of 50000 steps was used and followed by a production run of 50000 steps.…”

Section: Computational Detailsmentioning

confidence: 99%

Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension

et al. 2017

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Interfacial tension of some hydrocarbon/water systems, including a mixture of aliphatic and aromatic hydrocarbons, has been estimated on the basis of molecular dynamics simulations. The dependence of the interfacial properties on the salinity of the aqueous phase and the temperature has been simulated. Different concentrations in NaCl and CaCl 2 up to 2 M have been used. It is found that, in all considered cases, interfacial tension increases with salt concentration. This effect depends on the preference of the salt ions for the bulk of the aqueous phase that, in turns, results in an increased difficulty for the water molecules to be at the interface. The influence of salinity is fundamentally electrostatic in origin and does not depends on the chemical nature of the salt cation. Finally, the impact of temperature on the dodecane/brine interfacial tension has also been inspected. A decreasing of the values of the interfacial tension is found in agreement, both in trend and magnitude, with experimental available data.

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The interfaces in incompatible A/B homopolymer blends with graft copolymer: a dissipative particle dynamics simulation study

Liu,

Lin,

Zhou

et al. 2024

J Mater Sci

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Dissipative particle dynamics (DPD) study of hydrocarbon–water interfacial tension (IFT)

Cited by 51 publications

References 32 publications

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

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

Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension

The interfaces in incompatible A/B homopolymer blends with graft copolymer: a dissipative particle dynamics simulation study

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