Force Field for Molecular Dynamics Computations in Flexible ZIF-8 Framework

Correct modeling of framework flexibility plays a major role in obtaining accurate results when performing atomistic simulations of guest molecule diffusion within ZIF crystal structures. Here we present a full set of force field parameters, based on the AMBER database and on previously computed par...

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Veröffentlicht in:	Journal of physical chemistry. C 2012-01, Vol.116 (1), p.933-938
Hauptverfasser:	Zheng, Bin, Sant, Marco, Demontis, Pierfranco, Suffritti, Giuseppe B
Format:	Artikel
Sprache:	eng
Schlagworte:	C: Surfaces, Interfaces, Catalysis Condensed matter: structure, mechanical and thermal properties Diffusion in nanoscale solids Diffusion in solids Exact sciences and technology Nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals Physics Structure of solids and liquids crystallography Transport properties of condensed matter (nonelectronic)
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