Simulating the critical behaviour of complex fluids

Siepmann, J. Ilja; Karaborni, S.; Smit, Berend

doi:10.1038/365330a0

Cited by 462 publications

(358 citation statements)

References 13 publications

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“…In this simulation, decane was described using the united atom model developed by Smit and co-workers, [58][59][60][61] and water using an F3C model. 62 These force fields were extensively tested and also successfully used in our previous studies.…”

Section: Model and Simulation Methodsmentioning

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

250

205

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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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Section: Model and Simulation Methodsmentioning

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

250

205

View full text Add to dashboard Cite

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“…For the hydrocarbons, special force fields, both for united-atom and allatom models, have been developed that give an accurate description of the vapor-liquid coexistence curve over a wide range of conditions. 57,78,[80][81][82][83][84][85][86] Figure 12 gives a typical illustration of the accuracy that can be obtained with these types of models.…”

Section: Adsorbate-adsorbate Interactionsmentioning

confidence: 99%

“…In addition, comparisons of various models for, for example, the torsion or bond-bending show little influence on the thermodynamic properties, such as the vapor-liquid curve. [78][79][80] Most of the commonly used force fields have been developed for biological applications and give a very accurate description of, for example, the density of a hydrocarbon at ambient conditions but fail to give a correct description at the critical point. 79 Whereas most adsorption and diffusion studies in zeolites are performed at ambient conditions, in practical applications one often considers much higher temperatures.…”

Section: Adsorbate-adsorbate Interactionsmentioning

confidence: 99%

Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

2008

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“…This model has been used to describe successfully the vapor-liquid phase equilibria of n-alkanes over a large temperature range. 16 Further details of the n-alkane models are given for propane in ref 4 and for n-butane and longer n-alkanes in ref 3.…”

Section: Simulation Detailsmentioning

confidence: 99%

Chain Length Effects of Linear Alkanes in Zeolite Ferrierite. 2. Molecular Simulations

et al. 1998

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Configurational-bias Monte Carlo technique simulations are performed in the grand canonical ensemble to calculate the adsorption isotherms and the isosteric heats of adsorption of propane, n-butane, n-pentane, and n-hexane in ferrierite. The results are generally in good agreement with experiment results. The locations of the molecules in the ferrierite pore structure obtained from the simulations agree well with the locations obtained by earlier 13 C NMR measurements. It is found that only short n-alkane molecules up to n-pentane can access the entire two-dimensional ferrierite pore structure; longer molecules adsorb only in the 10-ring channels and not in the ferrierite 8-ring cage. Adsorption of n-pentane in this cage is possible but only at relatively high pressures due to the high number of repulsive interactions with framework oxygen ions. The results presented are furthermore used to set limits to the size parameter describing the Lennard-Jones interaction between the n-alkane united atoms and the framework oxygen atoms.

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Simulating the critical behaviour of complex fluids

Cited by 462 publications

References 13 publications

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

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

Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

Chain Length Effects of Linear Alkanes in Zeolite Ferrierite. 2. Molecular Simulations

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