Molecular dynamics simulations of model oil/water/surfactant systems

Esselink, K.; Hilbers, Paj Peter; Os, N. Van; Smit, Berend; Karaborni, S.

doi:10.1016/0927-7757(94)02877-x

Cited by 48 publications

(46 citation statements)

References 34 publications

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“…Several studies have already proved the reliability of numerical methods for describing interfaces, including a liquid-vapor interface, [8][9][10][11] liquid-liquid interface, [12][13][14] and liquidsurfactant-liquid interfaces. 15,16 MD results show that an interface structure is strongly affected by molecular interaction; for example, the van der Waals parameter, e, significantly affected the thickness of a water and oil interface. 13 Hydrogen bonding among molecules at an interface decides the orientation preference of molecules, which affects interfacial nanoroughness.…”

Section: Introductionmentioning

confidence: 99%

Fluid interfacial nanoroughness measurement through the morphological characteristics of graphene

et al. 2014

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The interfacial nanoroughness of liquid plays an important role in the reliability of liquid lenses, capillary waves, and mass transfer in biological cells [Grilli et al., Opt. Express 16, 8084 (2008), Wang et al., IEEE Photon. Technol. Lett. 18, 2650), and T. Fukuma et al., 92, 3603 (2007]. However, the nanoroughness of liquid is hard to visualize or measure due to the instability and dynamics of the liquid-gas interface. In this study, we blanket a liquid water surface with monolayer graphene to project the nanoroughness of the liquid surface. Monolayer graphene can project the surface roughness because of the extremely high flexibility attributed to its one atomic thickness. The interface of graphene and water is successfully mimicked by the molecular dynamics method. The nanoroughness of graphene and water is defined based on density distribution. The correlation among the roughness of graphene and water is developed within a certain temperature range (298-390 K). The results show that the roughness of water surface is successfully transferred to graphene surface. Surface tension is also calculated with a simple water slab. The rise of temperature increased the roughness and decreased the surface tension. Finally, the relationship between graphene roughness and surface tension is fitted with a secondorder polynomial equation. V C 2014 AIP Publishing LLC.

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Section: Introductionmentioning

confidence: 99%

Fluid interfacial nanoroughness measurement through the morphological characteristics of graphene

et al. 2014

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“…These methods, performed on the basis of the molecular interaction and molecular structures, provide atomistic or molecular details of the interface that are potentially useful for the thermodynamic models mentioned previously. However, among these studies, only a few 40,43,47,49,50 have specifically considered the role of the surfactant at the oilwater interface. Although there have been studies attempting to investigate the dependence of dynamics and morphology of surfactant aggregates on the surfactant structure using coarsegrained modeling techniques, 43,[52][53][54][55][56] to our knowledge, there has been no systematic study investigating the effect of molecular architecture of surfactants on the interfacial properties, such as interfacial tension and structure, of the oil-water interface.…”

Section: Introductionmentioning

confidence: 99%

“…Molecular modeling approaches such as the molecular dynamics (MD) and Monte Carlo (MC) simulations have been extensively used for studying the liquid-vapor [21][22][23][24][25][26][27][28][29][30][31][32][33][34] and liquidliquid [35][36][37][38][39][40][41][42][43][44][45][46][47][48][49][50][51] interfaces. These methods, performed on the basis of the molecular interaction and molecular structures, provide atomistic or molecular details of the interface that are potentially useful for the thermodynamic models mentioned previously.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Study of a Surfactant-Mediated Decane−Water Interface: Effect of Molecular Architecture of Alkyl Benzene Sulfonate

Jang¹,

Lin²,

Maiti³

et al. 2004

J. Phys. Chem. B

266

206

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The effect of molecular architecture of a surfactant, particularly the attachment position of benzene sulfonate on the hexadecane backbone, at the decane-water interface was investigated using atomistic MD simulations. We consider a series of surfactant isomers in the family of alkyl benzene sulfonates, denoted by m-C16, indicating a benzene sulfonate group attached to the mth carbon in a hexadecane backbone. The equilibrated model systems showed a well-defined interface between the decane and water phases. We find that surfactant 4-C16 has a more compact packing, in terms of the interfacial area and molecular alignment at the interface, than other surfactants simulated in this study. Furthermore, surfactant 4-C16 leads to the most stable interface by having the lowest interface formation energy. The interfacial thickness is the largest in the case of surfactant 4-C16, with the thickness decreasing when the benzene sulfonate is located farther from the attachment position of 4-C16 (the 4th carbon). The interfacial tension profile was calculated along the direction perpendicular to the interface using the Kirkwood-Buff theory. From the comparison of the interfacial tension obtained from the interfacial tension profile, we found that surfactant 4-C16 induces the lowest interfacial tension and that the interfacial tension increases with decreasing interfacial thickness as a function of the attachment position of benzene sulfonate. Such a relationship between the interfacial thickness and interfacial tension is rationalized in terms of the miscibility of the alkyl tail of surfactant m-C16 with decane by comparing the "effective" length of the alkyl tail with the average end-to-end length of decane. Among the surfactants, the effective length of the 4-C16 alkyl tail (9.53 ( 1.36 Å) was found to be closest to that of decane (9.97 ( 1.03 Å), which is consistent with the results from the density profile and the interfacial tension profile.

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“…This effort has been complemented by molecular simulation which yields molecular level resolution, dynamics, and in principle certain thermodynamic quantities. The surfactant models employed in such simulations vary from the physics-type models where only the essential features are retained [8][9] to fully atomistic models based on realistic potentials. Notable simulation studies involving realistic models include micelles of ionic surfactants in an aqueous environment e.g.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of a polysorbate 80 micelle in water

et al. 2011

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YesThe structure and dynamics of a single molecule of the nonionic surfactant polysorbate 80 (POE (20)\ud sorbitan monooleate; Tween 80 ) as well as a micelle of polysorbate 80 in water have been investigated\ud by molecular dynamics simulation. In its free state in water the polysorbate 80 molecule samples almost\ud its entire conformational space. The micelle structure is compact and exhibits a prolate ellipsoid shape,\ud with the surface being dominated by the polar terminal groups of the POE chains. The radius of\ud gyration of the micelle was 26.2 A. The physical radius, determined from both the radius of gyration\ud and atomic density, was about 35 A. The estimated diffusion constants for the free molecule (1.8 10 6\ud cm2 s 1) and the micelle (1.8 10 7 cm2 s 1) were found to be remarkably close to the respective\ud experimental values. The lateral diffusion of the molecules on the micelle surface was estimated to be\ud 1.7 10 7 cm2 s 1, which confirms the highly dynamic nature of the micelle structure.Tehran University of Medical Sciences & Health Service

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Molecular dynamics simulations of model oil/water/surfactant systems

Cited by 48 publications

References 34 publications

Fluid interfacial nanoroughness measurement through the morphological characteristics of graphene

Fluid interfacial nanoroughness measurement through the morphological characteristics of graphene

Molecular Dynamics Study of a Surfactant-Mediated Decane−Water Interface: Effect of Molecular Architecture of Alkyl Benzene Sulfonate

Molecular dynamics simulation of a polysorbate 80 micelle in water

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