Molecular dynamics simulation investigation of hexanoic acid adsorption onto calcite (101¯4)surface

[Display omitted] •Adsorption of hexanoic acid on calcite (101−4) surface was studied by MD simulation.•Adsorption interaction via H and O atoms has found as a lock and key relation with calcite surface.•Bivariate orientational maps indicate O atom wobbles between two adsorption sites.•Head group an...

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Veröffentlicht in:	Fluid phase equilibria 2015-02, Vol.387, p.24-31
Hauptverfasser:	Ghatee, Mohammad Hadi, Koleini, Mohammad Mehdi, Ayatollahi, Shahab
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Calcite Calcite surface Density Dynamics Hexanoic acid Hexanoic acid adsorption energy Molecular dynamics Molecular dynamics simulation Orientational bivariate map Self-diffusion Simulation Surface chemistry
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