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Issue 20, 2018
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Molecular dynamics simulation of charged colloids confined between hard walls: pre-melting and pre-freezing across the BCC–fluid coexistence

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Abstract

Molecular dynamics (MD) computer simulations are used to study the structure of hard-core Yukawa systems confined between two parallel hard walls. States around the coexistence between a fluid and a body-centered cubic (BCC) crystal are considered. In all cases a pronounced layering in the vicinity of the walls is observed. Using a thermodynamic integration scheme, we determine the wall–fluid interfacial free energy γ which is negative and monotonically decreasing with increasing bulk density of the fluid. In the case of the fluid, the layers next to the walls undergo a transition from a fluid to a hexagonal structure. This pre-freezing transition occurs well below the coexistence bulk density of the fluid. The confined BCC crystal in (111) orientation shows melted regions between crystalline face-centered cubic (FCC) layers close to the wall and the BCC bulk region.

Graphical abstract: Molecular dynamics simulation of charged colloids confined between hard walls: pre-melting and pre-freezing across the BCC–fluid coexistence

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Article information


Submitted
27 Feb 2018
Accepted
19 Apr 2018
First published
20 Apr 2018

Soft Matter, 2018,14, 4141-4149
Article type
Paper

Molecular dynamics simulation of charged colloids confined between hard walls: pre-melting and pre-freezing across the BCC–fluid coexistence

M. Eshraghi and J. Horbach, Soft Matter, 2018, 14, 4141
DOI: 10.1039/C8SM00398J

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