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Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks

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Abstract
QuickFF was originally launched in 2015 to derive accurate force fields for isolated and complex molecular systems in a quick and easy way. Apart from the general applicability, the functionality was especially tested for metal-organic frameworks (MOFs), a class of hybrid materials consisting of organic and inorganic building blocks. Herein, we launch a new release of the QuickFF protocol which includes new major features to predict structural, vibrational, mechanical and thermal properties with greater accuracy, without compromising its robustness and transparent workflow. First, the ab initio data necessary for the fitting procedure may now also be derived from periodic models for the molecular system, as opposed to the earlier cluster-based models. This is essential for an accurate description of MOFs with one-dimensional metal-oxide chains. Second, cross terms that couple internal coordinates (ICs) and anharmonic contributions for bond and bend terms are implemented. These features are essential for a proper description of vibrational and thermal properties. Third, the fitting scheme was modified to improve robustness and accuracy. The new features are tested on MIL-53(Al), MOF-5, CAU-13 and NOTT-300. As expected, periodic input data are proven to be essential for a correct description of structural, vibrational and thermodynamic properties of MIL-53(Al). Bulk moduli and thermal expansion coefficients of MOF-5 are very accurately reproduced by static and dynamic simulations using the newly derived force fields which include cross terms and anharmonic corrections. For the flexible materials CAU-13 and NOTT-300, the transition pressure is accurately predicted provided cross terms are taken into account.
Keywords
QuickFF v2.2, automated software, force field development, metal-organic frameworks, molecular simulation, MOLECULAR-DYNAMICS SIMULATIONS, TOTAL-ENERGY CALCULATIONS, GAUSSIAN-BASIS SETS, WAVE BASIS-SET, ELECTRON-DENSITY, HIGH-THROUGHPUT, ORBITAL METHODS, ADSORPTION, MODEL, FLEXIBILITY

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Chicago
Vanduyfhuys, Louis, Steven Vandenbrande, Jelle Wieme, Michel Waroquier, Toon Verstraelen, and Veronique Van Speybroeck. 2018. “Extension of the QuickFF Force Field Protocol for an Improved Accuracy of Structural, Vibrational, Mechanical and Thermal Properties of Metal-organic Frameworks.” Journal of Computational Chemistry 39 (16): 999–1011.
APA
Vanduyfhuys, L., Vandenbrande, S., Wieme, J., Waroquier, M., Verstraelen, T., & Van Speybroeck, V. (2018). Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks. JOURNAL OF COMPUTATIONAL CHEMISTRY, 39(16), 999–1011.
Vancouver
1.
Vanduyfhuys L, Vandenbrande S, Wieme J, Waroquier M, Verstraelen T, Van Speybroeck V. Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks. JOURNAL OF COMPUTATIONAL CHEMISTRY. 2018;39(16):999–1011.
MLA
Vanduyfhuys, Louis, Steven Vandenbrande, Jelle Wieme, et al. “Extension of the QuickFF Force Field Protocol for an Improved Accuracy of Structural, Vibrational, Mechanical and Thermal Properties of Metal-organic Frameworks.” JOURNAL OF COMPUTATIONAL CHEMISTRY 39.16 (2018): 999–1011. Print.
@article{8562392,
  abstract     = {QuickFF was originally launched in 2015 to derive accurate force fields for isolated and complex molecular systems in a quick and easy way. Apart from the general applicability, the functionality was especially tested for metal-organic frameworks (MOFs), a class of hybrid materials consisting of organic and inorganic building blocks. Herein, we launch a new release of the QuickFF protocol which includes new major features to predict structural, vibrational, mechanical and thermal properties with greater accuracy, without compromising its robustness and transparent workflow. First, the ab initio data necessary for the fitting procedure may now also be derived from periodic models for the molecular system, as opposed to the earlier cluster-based models. This is essential for an accurate description of MOFs with one-dimensional metal-oxide chains. Second, cross terms that couple internal coordinates (ICs) and anharmonic contributions for bond and bend terms are implemented. These features are essential for a proper description of vibrational and thermal properties. Third, the fitting scheme was modified to improve robustness and accuracy. The new features are tested on MIL-53(Al), MOF-5, CAU-13 and NOTT-300. As expected, periodic input data are proven to be essential for a correct description of structural, vibrational and thermodynamic properties of MIL-53(Al). Bulk moduli and thermal expansion coefficients of MOF-5 are very accurately reproduced by static and dynamic simulations using the newly derived force fields which include cross terms and anharmonic corrections. For the flexible materials CAU-13 and NOTT-300, the transition pressure is accurately predicted provided cross terms are taken into account.},
  author       = {Vanduyfhuys, Louis and Vandenbrande, Steven and Wieme, Jelle and Waroquier, Michel and Verstraelen, Toon and Van Speybroeck, Veronique},
  issn         = {0192-8651},
  journal      = {JOURNAL OF COMPUTATIONAL CHEMISTRY},
  language     = {eng},
  number       = {16},
  pages        = {999--1011},
  title        = {Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks},
  url          = {http://dx.doi.org/10.1002/jcc.25173},
  volume       = {39},
  year         = {2018},
}

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