Structure of a water/oil interface in the presence of micelles: a computer simulation study

Smit, Berend; Hilbers, P.A.J.; Esselink, K.; Rupert, L. A. M.; Os, N.M. van; Schlijper, A. G.

doi:10.1021/j100169a052

Cited by 218 publications

(165 citation statements)

References 2 publications

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“…In order to simulate such systems efficiently and reasonably, researchers are increasingly turning to coarse-grained models [2,20]. Since the early works of Telo da Gama and Gubbins [21] and Smit [22], several researchers have proposed coarsegrained (CG) models with varying levels of detail. A recent review outlines previous work, summarizes the consequences from coarse-graining and provides a sampling of typical results that can be expected [20].…”

Section: Coarse-grained Modelingmentioning

confidence: 99%

Equation of state for a coarse-grained DPPC monolayer at the air/water interface

Adhangale

Gaver

2006

Molecular Physics

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Pulmonary surfactant, a complex mixture of phospholipids and proteins, secreted by the type II epithelial cells in the lungs, is crucial to reducing the effort required for breathing. A lack of adequate amounts of pulmonary surfactant in underdeveloped lungs of premature infants results in infant respiratory distress syndrome (RDS). Surfactant replacement therapy (SRT) is the approved method of mitigating the effects of RDS. The development of new SRT regimens requires a fundamental understanding of the links between surfactant biochemistry and functionality. We use a coarse-grained (CG) model to predict the surface pressure-surface concentration relationship (equation of state) for pure DPPC, which is a major component of endogenous and synthetic pulmonary surfactant mixtures. We show that the model can be efficiently used to predict the equation of state in excellent agreement with experimental results. We also study the structure of the monolayer as a function of the surface tension of the system. We show that a decrease in the applied surface tension results in an increase in order in the head group region and a decrease in order in the tail region of DPPC. This technique may be useful in the prediction of equations of state for surfactant replacements.

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Section: Coarse-grained Modelingmentioning

confidence: 99%

Equation of state for a coarse-grained DPPC monolayer at the air/water interface

Adhangale

Gaver

2006

Molecular Physics

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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 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

263

209

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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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“…The central idea of generic coarse-graining is to restrict the description of a system to bare essentials, i. e., to simplify as much as possible. One particularly simple computer model for self-assembling amphiphiles has been proposed in 1990 by Smit et al [30,31] and has since become an archetype off-lattice model for amphiphilic systems. (An analogous, similarly successful chain model on a lattice had been introduced five years earlier by Larson.…”

Section: Self-assembly and Mesoscale Structurementioning

confidence: 99%

Toy amphiphiles on the computer: What can we learn from generic models?

Schmid

2009

Macromol. Rapid Commun.

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Summary:Generic coarse-grained models are designed such that they are (i) simple and (ii) computationally efficient. They do not aim at representing particular materials, but classes of materials, hence they can offer insight into universal properties. Here we review generic models for amphiphilic molecules and discuss applications in studies of self-assembling nanostructures and the local structure of bilayer membranes, i. e., their phases and their interactions with nanosized inclusions. Special attention is given to the comparison of simulations with elastic continuum models, which are, in some sense, generic models on a higher coarse-graining level. In many cases, it is possible to bridge quantitatively between generic particle models and continuum models, hence multiscale modeling works on principle. On the other side, generic simulations can help to interpret experiments by providing information that is not accessible otherwise.

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Structure of a water/oil interface in the presence of micelles: a computer simulation study

Cited by 218 publications

References 2 publications

Equation of state for a coarse-grained DPPC monolayer at the air/water interface

Equation of state for a coarse-grained DPPC monolayer at the air/water interface

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

Toy amphiphiles on the computer: What can we learn from generic models?

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