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Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations

Jelle Wieme (UGent) , Louis Vanduyfhuys (UGent) , Sven Rogge (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)
(2016) JOURNAL OF PHYSICAL CHEMISTRY C. 120(27). p.14934-14947
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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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Chicago
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.
APA
Wieme, Jelle, 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.
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.
MLA
Wieme, Jelle, Louis Vanduyfhuys, Sven Rogge, et al. “Exploring the Flexibility of MIL-47(V)-type Materials Using Force Field Molecular Dynamics Simulations.” JOURNAL OF PHYSICAL CHEMISTRY C 120.27 (2016): 14934–14947. Print.
@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},
  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://dx.doi.org/10.1021/acs.jpcc.6b04422},
  volume       = {120},
  year         = {2016},
}

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