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Molecular Dynamics Simulations of CO2 Molecules in ZIF-11 Using Refined AMBER Force Field
Joint Authors
Wongsinlatam, W.
Remsungnen, T.
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-10, 10 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-10-31
Country of Publication
Egypt
No. of Pages
10
Main Subjects
Abstract EN
Nonbonding parameters of AMBER force field have been refined based on ab initio binding energies of CO2–[C7H5N2]− complexes.
The energy and geometry scaling factors are obtained to be 1.2 and 0.9 for ε and σ parameters, respectively.
Molecular dynamics simulations of CO2 molecules in rigid framework ZIF-11, have then been performed using original AMBER parameters (SIM I) and refined parameters (SIM II), respectively.
The site-site radial distribution functions and the molecular distribution plots simulations indicate that all hydrogen atoms are favored binding site of CO2 molecules.
One slight but notable difference is that CO2 molecules are mostly located around and closer to hydrogen atom of imidazolate ring in SIM II than those found in SIM I.
The Zn-Zn and Zn-N RDFs in free flexible framework simulation (SIM III) show validity of adapting AMBER bonding parameters.
Due to the limitations of computing resources and times in this study, the results of flexible framework simulation using refined nonbonding AMBER parameters (SIM IV) are not much different from those obtained in SIM II.
American Psychological Association (APA)
Wongsinlatam, W.& Remsungnen, T.. 2013. Molecular Dynamics Simulations of CO2 Molecules in ZIF-11 Using Refined AMBER Force Field. Journal of Chemistry،Vol. 2013, no. 2013, pp.1-10.
https://search.emarefa.net/detail/BIM-470305
Modern Language Association (MLA)
Wongsinlatam, W.& Remsungnen, T.. Molecular Dynamics Simulations of CO2 Molecules in ZIF-11 Using Refined AMBER Force Field. Journal of Chemistry No. 2013 (2013), pp.1-10.
https://search.emarefa.net/detail/BIM-470305
American Medical Association (AMA)
Wongsinlatam, W.& Remsungnen, T.. Molecular Dynamics Simulations of CO2 Molecules in ZIF-11 Using Refined AMBER Force Field. Journal of Chemistry. 2013. Vol. 2013, no. 2013, pp.1-10.
https://search.emarefa.net/detail/BIM-470305
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-470305