Intermolecular Force Field Parameters Optimization for Computer Simulations of CH4 in ZIF-8
Joint Authors
Remsungnen, T.
Kanthima, Phannika
Puphasuk, Pikul
Source
Issue
Vol. 2016, Issue 2016 (31 Dec. 2016), pp.1-6, 6 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2016-05-24
Country of Publication
Egypt
No. of Pages
6
Main Subjects
Abstract EN
The differential evolution (DE) algorithm is applied for obtaining the optimized intermolecular interaction parameters between CH4 and 2-methylimidazolate ([C4N2H5]−) using quantum binding energies of CH4-[C4N2H5]− complexes.
The initial parameters and their upper/lower bounds are obtained from the general AMBER force field.
The DE optimized and the AMBER parameters are then used in the molecular dynamics (MD) simulations of CH4 molecules in the frameworks of ZIF-8.
The results show that the DE parameters are better for representing the quantum interaction energies than the AMBER parameters.
The dynamical and structural behaviors obtained from MD simulations with both sets of parameters are also of notable differences.
American Psychological Association (APA)
Kanthima, Phannika& Puphasuk, Pikul& Remsungnen, T.. 2016. Intermolecular Force Field Parameters Optimization for Computer Simulations of CH4 in ZIF-8. Journal of Nanotechnology،Vol. 2016, no. 2016, pp.1-6.
https://search.emarefa.net/detail/BIM-1109648
Modern Language Association (MLA)
Kanthima, Phannika…[et al.]. Intermolecular Force Field Parameters Optimization for Computer Simulations of CH4 in ZIF-8. Journal of Nanotechnology No. 2016 (2016), pp.1-6.
https://search.emarefa.net/detail/BIM-1109648
American Medical Association (AMA)
Kanthima, Phannika& Puphasuk, Pikul& Remsungnen, T.. Intermolecular Force Field Parameters Optimization for Computer Simulations of CH4 in ZIF-8. Journal of Nanotechnology. 2016. Vol. 2016, no. 2016, pp.1-6.
https://search.emarefa.net/detail/BIM-1109648
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1109648