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

Mai, Zhaohuan; Couallier, Estelle; Rakib, Mohammed; Rousseau, Bernard

doi:10.1063/1.4875515

Cited by 24 publications

(41 citation statements)

References 85 publications

(102 reference statements)

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“…However, this paper did not include the rigidity in the simulation model, the importance of which has been emphasized in later publications. 39 In a subsequent work by Mai et al in 2014, 30 a CMC of 9.020 mmol/L was obtained, which is in close agreement with the experimentally obtained value. In their work, two distinct features were included in the model: first, the effect of rigidity, and second, the effect of electrostatic interaction, which was included implicitly.…”

Section: Introductionsupporting

confidence: 83%

“…The computed average mixing energies then leads to evaluation of the Flory–Huggins parameter, χ ij . However, the DPD parameters that have been used in the current research are derived from χ ij , which is directly taken from Mai et al 30 The set of χ ij values is given in Table 1 , with H and T representing head and tail in the models adopted for SDS (see Section III ). One may note that, to account for increased repulsion between ionized beads, the repulsion parameter ( a ii ) between the ionized beads has been changed from 78 to 86.7.…”

Section: Simulation Detailsmentioning

confidence: 99%

“…We have chosen the same value in our simulations following Mai et al, and a detailed analysis can be found in the citation. 30 …”

Section: Simulation Detailsmentioning

confidence: 99%

“… 20 − 26 Ample computational studies using DPD have been carried out to understand the CMC behavior of SDS. 30 , 31 However, the complete phase diagram of SDS is yet to be produced using computational techniques.…”

Section: Introductionmentioning

confidence: 99%

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Phase Diagram Study of Sodium Dodecyl Sulfate Using Dissipative Particle Dynamics

Choudhary

Kamil

2020

ACS Omega

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Dissipative particle dynamics (DPD) simulations are performed to study the phase transition of sodium dodecyl sulfate (SDS) in aqueous solution, which is an anionic surfactant commonly known as sodium dodecyl sulfate. In this work, the aim is to find a coarse-grained minimal model suitable to produce the full phase diagram of SDS. We examine the coarse-grained models of SDS, which have been used in earlier computational studies to produce the phases as well as for finding the critical micelle concentration (CMC) of SDS. We contrast the results based on these models with the experimental observations to assess their accuracy. Our research also takes into account the importance of sodium ions, which come from the partial dissociation of SDS, when dissolved in water. The effect of sodium ion has not been considered explicitly in the computational work done so far using dissipative particle dynamics. In light of the above explorations, we propose new models for SDS and demonstrate that they successfully produce a compendious SDS phase diagram, which can precisely overlay the experimental results.

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Section: Introductionsupporting

confidence: 83%

Section: Simulation Detailsmentioning

confidence: 99%

“…We have chosen the same value in our simulations following Mai et al, and a detailed analysis can be found in the citation. 30 …”

Section: Simulation Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Phase Diagram Study of Sodium Dodecyl Sulfate Using Dissipative Particle Dynamics

Choudhary

Kamil

2020

ACS Omega

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“…Understanding the behaviour of surfactants at the RO membrane interface in filtration requires deeper investigation. In an earlier study, a theoretical approach was taken to investigate the interaction between the surfactant molecules [13].…”

Section: Introductionmentioning

confidence: 99%

Influence of bulk concentration on the organisation of molecules at a membrane surface and flux decline during reverse osmosis of an anionic surfactant

Mai

Butin

Rakib

et al. 2016

Journal of Membrane Science

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International audienceSurfactants are extensively used in household and industrial products. Several processes exist to treat industrial wastewaters, including membrane filtration such as ultrafiltration, nanofiltration and reverse osmosis (RO). We studied fouling of RO membranes during filtration of aqueous anionic surfactant solutions under different conditions. The aim was to describe the local organisation of the surfactant at the membrane interface. To this end, the typical surfactant sodium dodecyl sulfate (SDS) and a polyamide membrane (SG, GE Water & Process Technologies) were selected. A marked surfactant mass loss was experimentally quantified and attributed to the accumulation of surfactants on the membrane surface and adsorption on the non-membrane materials in the filtration system. The concentration of surfactant in the polarisation layer compared with the SDS phase diagram, combined with contact angle measurements and flux decline analysis, enabled us to deduce a structure for the fouling. The fouling layer presented different structures according to the surfactant concentration: from a dense hydrophobic layer at very low concentration to a lamellar hexagonal phase in the gel layer at concentrations above 35 wt% in wate

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Coarse-grained modeling of the oil–water–surfactant interface through the local definition of the pressure tensor and interfacial tension

Ndao¹,

Goujon²,

Ghoufi³

et al. 2017

Theor Chem Acc

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International audienceMesoscopic simulations are conducted to study the dodecane–water interface in the presence of an increasing quantity of sodium dodecyl sulfate. Dissipative Particle Dynamics and Molecular Dynamics using the MARTINI force field were used to model the dodecane–SDS–water system through a coarse-grained description. We have used a full description of the water and oil phases to study the structure of the interface. We have calculated the interfacial tension at the dodecane–water interface and established the accuracy of the calculation by checking the mechanical equilibrium and the stability of the interface. The local components of the pressure tensor are calculated along the interface by comparing both atomistic and molecular definitions. Both coarse-grained models give a good description of the system structure, with SDS molecules located at the interfaces. Increasing the number of SDS results in a drastic decrease in the interfacial tension and a saturation of the interface with SDS molecules. Higher SDS concentrations do not affect the interface structure, as it is saturated. The limiting value of the interfacial tension is very low and corresponds to the formation of a SDS film between the dodecane and water phases. Both coarse-grained potentials studied in this work are suitable for the study of surfactants in equilibrium with an oil–water interface. They provide a good description of the dodecane–SDS–water system and quantitative results for interfacial tension and interfacial concentrations. © 2017, Springer-Verlag Berlin Heidelberg

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

Cited by 24 publications

References 85 publications

Phase Diagram Study of Sodium Dodecyl Sulfate Using Dissipative Particle Dynamics

Phase Diagram Study of Sodium Dodecyl Sulfate Using Dissipative Particle Dynamics

Influence of bulk concentration on the organisation of molecules at a membrane surface and flux decline during reverse osmosis of an anionic surfactant

Coarse-grained modeling of the oil–water–surfactant interface through the local definition of the pressure tensor and interfacial tension

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