Spontaneous ordering at the free surface of molecular clusters

[Display omitted] •Polarity formation at interface as a symmetry breaking effect.•Translational symmetry is broken at interfaces.•Molecular dynamics simulations of multipolar systems. The present paper seeks to establish a theoretical framework to account for the spontaneous molecular ordering at fr...

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Bibliographic Details
Published in:Chemical physics letters 2018-01, Vol.692, p.364-366
Main Authors: Cannavacciuolo, Luigi, Hulliger, Jürg
Format: Article
Language:English
Subjects:
Molecular dynamics
Multipole
Polarity formation
Surface ordering
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Summary:[Display omitted] •Polarity formation at interface as a symmetry breaking effect.•Translational symmetry is broken at interfaces.•Molecular dynamics simulations of multipolar systems. The present paper seeks to establish a theoretical framework to account for the spontaneous molecular ordering at free surfaces of molecular aggregates. It is shown that within a multipole representation of the molecular interactions, ordering is the effect of the interplay of two fundamental causes: the translational symmetry breaking of the bulk phase at the interface and the interactions of multipoles of different parity. Quantitative analysis of the order parameter demonstrates the building up of ordering at different length scales with range depending on the strength of the interactions.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2017.12.022