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Force Field for Molecular Dynamics Computations in Flexible ZIF-8 Framework
Abstract
Correct modeling of framework flexibility plays a major role in obtaining accurate results when performing atomistic simulations of guest molecule diffusion within ZIF crystal structures. Here we present a full set of force field parameters, based on the AMBER database and on previously computed partial charges, well reproducing the ZIF-8 structural properties over a wide range of temperatures and pressures. To test our model, the self-diffusivity for sorbed carbon-dioxide is computed and is found to be in good agreement with experimental measurements. Our results are also compared to the ones obtained with other charge models and are found to be more accurate. Finally, an estimate of the influence on self-diffusion of various simulation details is given.
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Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Scalable molecular dynamics with NAMD
Phillips, J. C., Braun, R., Wang, W., Gumbart, J., Tajkhorshid, E., Villa, E., Chipot, C., Skeel, R. D., Kalé, L., & Schulten, K. (2005) · Journal of Computational Chemistry · doi:10.1002/jcc.20289 · Cited by 16,914
Cited by
Water Stability and Adsorption in Metal–Organic Frameworks
Burtch, N. C., Jasuja, H., & Walton, K. S. (2014) · Chemical Reviews · doi:10.1021/cr5002589 · Cited by 2,730
CO2 Capture and Separations Using MOFs: Computational and Experimental Studies
Yu, J., Xie, L.-H., Li, J.-R., Ma, Y., Seminario, J. M., & Balbuena, P. B. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00626 · Cited by 1,047
Performance-Based Screening of Porous Materials for Carbon Capture
Farmahini, A. H., Krishnamurthy, S., Friedrich, D., Brandani, S., & Sarkisov, L. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.0c01266 · Cited by 7
Metadata
- Authors
- Zheng, B., Sant, M., Demontis, P., & Suffritti, G. B.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-01-04
- Volume
- 116
- Issue
- 1
- Pages
- 933-938
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2064202940
- Cited by
- 178
- References
- 2
- FWCI
- 6.56
- Type
- journal article
- Language
- en
- Open access
- closed
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- Zheng, B., Sant, M., Demontis, P., & Suffritti, G. B. (2012). Force Field for Molecular Dynamics Computations in Flexible ZIF-8 Framework. The Journal of Physical Chemistry C. https://doi.org/10.1021/jp209463a
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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