Dependence of thermodynamic properties of model systems on some dissipative particle dynamics parameters

Goicochea, A. Gama; Romero-Bastida, M.; López-Rendón, Roberto

doi:10.1080/00268970701624679

Cited by 62 publications

(65 citation statements)

References 18 publications

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“…These values are based on those obtained by Kranenburg et al 50 using a potential of mean force approach. Concerning the influence of the harmonic force parameters describing bonding in surfactant molecules, we have found only two DPD studies reported so far 70,71 concerning interfacial tension at the water-oil interface. They have shown that interfacial tension depends on the harmonic spring force, especially at high surfactant interfacial concentration, i.e., when surfactants do interact with each other, as expected during micelles formation.…”

Section: B Modelsmentioning

confidence: 90%

Parameterization of a mesoscopic model for the self-assembly of linear sodium alkyl sulfates

Mai

Couallier

Rakib

et al. 2014

The Journal of Chemical Physics

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A systematic approach to develop mesoscopic models for a series of linear anionic surfactants (CH3(CH2)n - 1OSO3Na, n = 6, 9, 12, 15) by dissipative particle dynamics (DPD) simulations is presented in this work. The four surfactants are represented by coarse-grained models composed of the same head group and different numbers of identical tail beads. The transferability of the DPD model over different surfactant systems is carefully checked by adjusting the repulsive interaction parameters and the rigidity of surfactant molecules, in order to reproduce key equilibrium properties of the aqueous micellar solutions observed experimentally, including critical micelle concentration (CMC) and average micelle aggregation number (Nag). We find that the chain length is a good index to optimize the parameters and evaluate the transferability of the DPD model. Our models qualitatively reproduce the essential properties of these surfactant analogues with a set of best-fit parameters. It is observed that the logarithm of the CMC value decreases linearly with the surfactant chain length, in agreement with Klevens' rule. With the best-fit and transferable set of parameters, we have been able to calculate the free energy contribution to micelle formation per methylene unit of -1.7 kJ/mol, very close to the experimentally reported value.

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Section: B Modelsmentioning

confidence: 90%

Parameterization of a mesoscopic model for the self-assembly of linear sodium alkyl sulfates

Mai

Couallier

Rakib

et al. 2014

The Journal of Chemical Physics

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“…(2). a ij can be expressed in terms of χ-parameter in the well-known FH theory of polymers solutions [1,24,26,28] :…”

Section: Models and Interaction Parametersmentioning

confidence: 99%

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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“…DPD is a coarsegrained Molecular Dynamics approach [22,[24][25][26][27][28][29]. It enables calculations on relatively long timescales, up to microsecond, due to dramatically reduced number of particles and highly simplified inter-particles interactions.…”

Section: Introductionmentioning

confidence: 99%

Surface tension model for surfactant solutions at the critical micelle concentration

Burlatsky¹,

Atrazhev

Дмитриев

et al. 2013

Journal of Colloid and Interface Science

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Dependence of thermodynamic properties of model systems on some dissipative particle dynamics parameters

Cited by 62 publications

References 18 publications

Parameterization of a mesoscopic model for the self-assembly of linear sodium alkyl sulfates

Parameterization of a mesoscopic model for the self-assembly of linear sodium alkyl sulfates

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

Surface tension model for surfactant solutions at the critical micelle concentration

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