The molecular dynamics simulations of the melting of a hexane bilayer

Peters, Günther H.J.

doi:10.1016/0039-6028(95)00970-1

Cited by 20 publications

(34 citation statements)

References 46 publications

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“…The details of the features of the phase transition are difficult to determine experimentally, but this issue has received recent theoretical interest. For instance, the patch concept has been confirmed by Peters, who studied the melting of a hexane bilayer by molecular dynamics simulations [46].…”

Section: Thermal Stability Of Vesicle Membranesmentioning

confidence: 92%

Formation and stability of micelles and vesicles

Engberts

Kevelam

1996

Current Opinion in Colloid & Interface Science

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Recent studies on the self-assembly of novel catanionic, bolaform and gemini surfactants provide evidence that the Israelachvili packing parameter approach can often be successfully used to predict the morphology of surfactant aggregates on the basis of the geometrical properties of the surfactant molecules. Furthermore, combined theoretical and experimental efforts have provided a consistent picture of the requirements for spontaneous vesicle formation which, in addition to a favorable packing parameter of the individual surfactant molecules, calls for a nonideal mixing of the bilayer components in order to provide the bilayer with a nonzero spontaneous curvature.

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Section: Thermal Stability Of Vesicle Membranesmentioning

confidence: 92%

Formation and stability of micelles and vesicles

Engberts

Kevelam

1996

Current Opinion in Colloid & Interface Science

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“…First, the issue of simulating a formally complete monolayer at zero spreading pressure has never been investigated. Although believed to be modest in previous simulations [6][7][8]10,12] any planar stress present in phase transition simulations can, and in fact does, dramatically affect the system dynamics [11]. Second, molecular flexibility was not properly accounted for in previous studies.…”

Section: Introductionmentioning

confidence: 97%

“…The initial low-temperature configuration has an important departure from the previous ones [6][7][8][9][10][11][12]. There are N = 104 hexane molecules in a herringbone arrangement atop a six-layer 68.16 Å x 68.88 Å graphite structure.…”

Section: Computational Aspectsmentioning

confidence: 99%

“…Its behavior on a graphite substrate has been extensively studied both experimentally [1][2][3][4][5] and computationally [4][5][6][7][8][9][10][11][12][13]. Neutron scattering and X-ray diffraction reveal that, at near monolayer coverage, the system transits from a herringbone solid into a rectangular solid/liquid coexistence region as the temperature is raised, finally melting at temperatures ~ 170 K [1][2][3][4][5].…”

Section: Introductionmentioning

confidence: 99%

“…Even with a considerable body of computational work [4][5][6][7][8][9][10][11][12][13], there remain poorly understood elements of this interesting system. In particular, the detailed mechanism of the melting transition and the effect that molecular stiffness has on it has not been elucidated.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Melting of Hexane Monolayers Adsorbed on Graphite: The Role of Domains and Defect Formation

Wexler¹,

Firlej²,

Kuchta³

et al. 2009

Langmuir

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We present the first large-scale molecular dynamics simulations of hexane on graphite that completely reproduces all experimental features of the melting transition. The canonical ensemble simulations required and used the most realistic model of the system: (i) fully atomistic representation of hexane; (ii) explicit site-by-site interaction with carbon atoms in graphite; (iii) CHARMM force field with carefully chosen adjustable parameters of non-bonded interaction; (iv) numerous ! 100 ns runs, requiring a total computation time of ca. 10 CPU-years. This has allowed us to determine correctly the mechanism of the transition: molecular reorientation within lamellae without perturbation of the overall adsorbed film structure. We observe that the melted phase has a dynamically reorienting domain-type structure whose orientations reflect that of graphite.

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