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RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
Open accessAbstract
A new software package, RASPA, for simulating adsorption and diffusion of molecules in flexible nanoporous materials is presented. The code implements the latest state-of-the-art algorithms for molecular dynamics and Monte Carlo (MC) in various ensembles including symplectic/measure-preserving integrators, Ewald summation, configurational-bias MC, continuous fractional component MC, reactive MC and Baker's minimisation. We show example applications of RASPA in computing coexistence properties, adsorption isotherms for single and multiple components, self- and collective diffusivities, reaction systems and visualisation. The software is released under the GNU General Public License.
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Cites
Large-scale screening of hypothetical metal–organic frameworks
Wilmer, C. E., Leaf, M., Lee, C. Y., Farha, O. K., Hauser, B. G., Hupp, J. T., & Snurr, R. Q. (2012) · Nature Chemistry · doi:10.1038/nchem.1192 · Cited by 1,439
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Cited by
Chung, Y. G., Haldoupis, E., Bucior, B. J., Haranczyk, M., Lee, S., Zhang, H., Vogiatzis, K. D., Milisavljevic, M., Ling, S., Camp, J. S., et al. (2019) · Journal of Chemical & Engineering Data · doi:10.1021/acs.jced.9b00835 · Cited by 863
Self-citationUnderstanding the diversity of the metal-organic framework ecosystem
Moosavi, S. M., Nandy, A., Jablonka, K. M., Ongari, D., Janet, J. P., Boyd, P. G., Lee, Y., Smit, B., & Kulik, H. J. (2020) · Nature Communications · doi:10.1038/s41467-020-17755-8 · Cited by 622
Barely porous organic cages for hydrogen isotope separation
Liu, M., Zhang, L., Little, M. A., Kapil, V., Ceriotti, M., Yang, S., Ding, L., Holden, D. L., Balderas-Xicohténcatl, R., He, D., et al. (2019) · Science · doi:10.1126/science.aax7427 · Cited by 399
Trends in Solid Adsorbent Materials Development for CO 2 Capture
Pardakhti, M., Jafari, T., Tobin, Z., Dutta, B., Moharreri, E., Shemshaki, N. S., Suib, S., & Srivastava, R. (2019) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.9b08487 · Cited by 357
Colón, Y. J., Gómez-Gualdrón, D. A., & Snurr, R. Q. (2017) · Crystal Growth & Design · doi:10.1021/acs.cgd.7b00848 · Cited by 321
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Metadata
- Authors
- Dubbeldam, D., Calero, S., Ellis, D. E., & Snurr, R. Q.
- Venue
- Molecular Simulation
- Publisher
- Informa UK Limited
- Published
- 2015-02-26
- Volume
- 42
- Issue
- 2
- Pages
- 81-101
- ISSN
- 0892-7022 (ISSN-L)
- 1029-0435
- OpenAlex
- W2084266203
- Cited by
- 1,967
- References
- 1
- FWCI
- 36.93
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Dubbeldam, D., Calero, S., Ellis, D. E., & Snurr, R. Q. (2016). RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials. Molecular Simulation. https://doi.org/10.1080/08927022.2015.1010082
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