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Force field for molecular dynamics computations in flexible ZIF-8 framework

Zheng, Bin and Sant, Marco and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2012) Force field for molecular dynamics computations in flexible ZIF-8 framework. The Journal of Physical Chemistry. C, Vol. 116 (1), p. 933-938. eISSN 1932-7455. Article.

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DOI: 10.1021/jp209463a


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 partial charges, well reproducing the ZIF-8 structural properties over a wide range of temperatures and pressures. To test our model, the self-diffusivity for sorbed carbon-dioxide is computed and is found to be in good agreement with experimental measurements. Our results are also compared to the ones obtained with other charge models and are found to be more accurate. Finally, an estimate of the influence on self-diffusion of various simulation details is given.

Item Type:Article
ID Code:7033
Uncontrolled Keywords:Zeolitic imidazolate frameworks (ZIFs), force field parameters, AMBER database
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01-a Nuovi Dipartimenti dal 2012 > Chimica e Farmacia
Publisher:American Chemical Society
Copyright Holders:© 2011 American Chemical Society
Deposited On:26 Jan 2012 17:51

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