Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations
- Author
- Jelle Wieme (UGent) , Louis Vanduyfhuys (UGent) , Sven Rogge (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)
- Organization
- Abstract
- The flexibility of three MIL-47(V)-type materials (MIL-47, COMOC-2, and COMOC-3) has been explored by constructing the pressure versus volume and free energy versus volume profiles at various temperatures ranging from 100 to 400 K This is done with first-principles-based force fields using the recently proposed QuickFF parametrization protocol. Specific terms were added for the materials at hand to describe the asymmetry of the one-dimensional vanadium oxide chain and to account for the flexibility of the organic linkers. The force fields are used in a series of molecular dynamics simulations at fixed volumes but varying unit cell shapes. The three materials show a distinct pressure-volume behavior, which underlines the ability to tune the mechanical properties by varying the linkers toward different applications such as nanosprings, dampers, and shock absorbers.
- Keywords
- INDUCED STRUCTURAL TRANSITIONS, COORDINATION POLYMERS, METAL-ORGANIC FRAMEWORKS, MECHANICAL PRESSURE, CANONICAL ENSEMBLE, 1ST PRINCIPLES, CO2 ADSORPTION, WAVE-FUNCTIONS, BASIS-SET, DENSITY
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Citation
Please use this url to cite or link to this publication: http://hdl.handle.net/1854/LU-8053779
- MLA
- Wieme, Jelle, et al. “Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations.” JOURNAL OF PHYSICAL CHEMISTRY C, vol. 120, no. 27, 2016, pp. 14934–47, doi:10.1021/acs.jpcc.6b04422.
- APA
- Wieme, J., Vanduyfhuys, L., Rogge, S., Waroquier, M., & Van Speybroeck, V. (2016). Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations. JOURNAL OF PHYSICAL CHEMISTRY C, 120(27), 14934–14947. https://doi.org/10.1021/acs.jpcc.6b04422
- Chicago author-date
- Wieme, Jelle, Louis Vanduyfhuys, Sven Rogge, Michel Waroquier, and Veronique Van Speybroeck. 2016. “Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations.” JOURNAL OF PHYSICAL CHEMISTRY C 120 (27): 14934–47. https://doi.org/10.1021/acs.jpcc.6b04422.
- Chicago author-date (all authors)
- Wieme, Jelle, Louis Vanduyfhuys, Sven Rogge, Michel Waroquier, and Veronique Van Speybroeck. 2016. “Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations.” JOURNAL OF PHYSICAL CHEMISTRY C 120 (27): 14934–14947. doi:10.1021/acs.jpcc.6b04422.
- Vancouver
- 1.Wieme J, Vanduyfhuys L, Rogge S, Waroquier M, Van Speybroeck V. Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations. JOURNAL OF PHYSICAL CHEMISTRY C. 2016;120(27):14934–47.
- IEEE
- [1]J. Wieme, L. Vanduyfhuys, S. Rogge, M. Waroquier, and V. Van Speybroeck, “Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations,” JOURNAL OF PHYSICAL CHEMISTRY C, vol. 120, no. 27, pp. 14934–14947, 2016.
@article{8053779, abstract = {{The flexibility of three MIL-47(V)-type materials (MIL-47, COMOC-2, and COMOC-3) has been explored by constructing the pressure versus volume and free energy versus volume profiles at various temperatures ranging from 100 to 400 K This is done with first-principles-based force fields using the recently proposed QuickFF parametrization protocol. Specific terms were added for the materials at hand to describe the asymmetry of the one-dimensional vanadium oxide chain and to account for the flexibility of the organic linkers. The force fields are used in a series of molecular dynamics simulations at fixed volumes but varying unit cell shapes. The three materials show a distinct pressure-volume behavior, which underlines the ability to tune the mechanical properties by varying the linkers toward different applications such as nanosprings, dampers, and shock absorbers.}}, author = {{Wieme, Jelle and Vanduyfhuys, Louis and Rogge, Sven and Waroquier, Michel and Van Speybroeck, Veronique}}, issn = {{1932-7447}}, journal = {{JOURNAL OF PHYSICAL CHEMISTRY C}}, keywords = {{INDUCED STRUCTURAL TRANSITIONS,COORDINATION POLYMERS,METAL-ORGANIC FRAMEWORKS,MECHANICAL PRESSURE,CANONICAL ENSEMBLE,1ST PRINCIPLES,CO2 ADSORPTION,WAVE-FUNCTIONS,BASIS-SET,DENSITY}}, language = {{eng}}, number = {{27}}, pages = {{14934--14947}}, title = {{Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations}}, url = {{http://doi.org/10.1021/acs.jpcc.6b04422}}, volume = {{120}}, year = {{2016}}, }
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