The atomic structure and dynamics at the CaCO3 vaterite–water interface: A classical molecular dynamics study

Classical molecular and lattice dynamics were applied to explore the structure and dynamics of water on different surfaces of vaterite, the least abundant calcium carbonate polymorph. Surfaces were generated starting from the three possible structural models for vaterite (monoclinic, hexagonal/trigo...

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Veröffentlicht in:	The Journal of chemical physics 2021-04, Vol.154 (16), p.164504-164504
Hauptverfasser:	Schuitemaker, Alicia, Raiteri, Paolo, Demichelis, Raffaella
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic structure Calcium carbonate Calcium ions Computation Dynamic structural analysis Molecular dynamics Organic chemistry Physics Structural models
Online-Zugang:	Volltext
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