Diffusion and dynamics of noble gases in hydroquinone clathrate channels

In the present work, we study the behavior of the noble gases He, Ne, Ar, and Kr inside a hydroquinone clathrate (HQC) by using all-atom molecular dynamics. Larger elements of the same group were not considered due to their inability to fit inside the HQC cavities. By using the umbrella sampling tec...

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Veröffentlicht in:	The Journal of chemical physics 2023-01, Vol.158 (4), p.044503-044503
Hauptverfasser:	Rodríguez-García, Brais, Piñeiro, Manuel M., Pérez-Rodríguez, Martín
Format:	Artikel
Sprache:	eng
Schlagworte:	Argon Atomic radius Clathrates Diffusion Hydroquinone Krypton Molecular dynamics Neon Physics Rare gases
Online-Zugang:	Volltext
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