Pressure dependent study of the solid-solid phase change in 38-atom Lennard-Jones cluster

Sabo, Dubravko; Freeman, David L.; Doll, J. D.

doi:doi:10.1063/1.1857521

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Fractal dimensions of silica gels generated using reactive molecular dynamics simulations

We have used molecular dynamics simulations based on a three-body potential with charge transfer to generate nanoporous silica aerogels. Care was taken to reproduce the sol-gel condensation reaction that forms the gel backbone as realistically as possible and to thereby produce credible gel structures. The self-similarity of aerogel structures was investigated by evaluating their fractal dimension from geometric correlations. For comparison, we have also generated porous silica glasses by ruptu...

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Stripelike domains of Langmuir monolayers formed by surfactants with partially fluorinated lipid anchors (F-alkyl lipids) are observed at the gas-liquid phase coexistence. The average periodicity of the stripes, measured by fluorescence microscopy, is in the micrometer range, varying between 2 and 8 μm. The observed stripelike patterns are stabilized due to dipole-dipole interactions between terminal– CF3 groups. These interactions are particularly strong as compared with nonfluorinated lipids ...

Phase change phenomena in clusters are often modeled by augmenting physical interaction potentials with an external constraining potential to handle evaporation processes in finite temperature simulations. These external constraining potentials exert a pressure on the cluster. The influence of this constraining pressure on phase change phenomena in 38-atom Lennard-Jones clusters is investigated, and it is demonstrated that modest changes in the parameters of the constraining potential can lead to an order of magnitude change in the constraining pressure. At sufficiently high pressures the solid to solidlike phase change region in the 38-atom Lennard-Jones cluster is completely eliminated.

Article Outline

INTRODUCTION
THEORY
1. The constraining volume
2. The constraining pressure
RESULTS
1. Computational details
2. Numerical results
DISCUSSION

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KEYWORDS and PACS

Keywords

high-pressure solid-state phase transformations, evaporation, thermodynamic properties

PACS

64.70.F-

Liquid-vapor transitions
64.70.K-

Solid-solid transitions
62.50.-p

High-pressure effects in solids and liquids

ARTICLE DATA

Digital Object Identifier

http://dx.doi.org/10.1063/1.1857521

PUBLICATION DATA

ISSN

0021-9606 (print)

1089-7690 (online)

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American Institute of Physics

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