The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
Recent developments in the molecular modeling of diffusion in nanoporous materials
Abstract
Molecular modeling has become a useful and widely used tool to predict diffusion coefficients of molecules adsorbed in the pores of zeolites and other nanoporous materials. These simulations also provide detailed, molecular-level information about sorbate structure, dynamics, and diffusion mechanisms. We review recent advances in this field, including prediction of various transport coefficients (Fickian, Onsager, Maxwell–Stefan) for single-component and multicomponent systems from equilibrium and non-equilibrium molecular dynamics (MD) simulations, elucidation of anomalous diffusion effects induced by the confining pore structure, and prediction of slow diffusion processes beyond the reach of MD simulations.
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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
Ordered porous materials for emerging applications
Davis, M. E. (2002) · Nature · doi:10.1038/nature00785 · Cited by 5,308
Dynamics of entangled linear polymer melts: A molecular-dynamics simulation
Kremer, K., & Grest, G. S. (1990) · The Journal of Chemical Physics · doi:10.1063/1.458541 · Cited by 4,023
Vlugt, T. J. H., & Schenk, M. (2002) · The Journal of Physical Chemistry B · doi:10.1021/jp0263931 · Cited by 207
Forester, T. R., & Smith, W. (1997) · Journal of the Chemical Society, Faraday Transactions · doi:10.1039/a702063e · Cited by 63
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
Han, S. S., Mendoza-Cortés, J. L., & Goddard III, W. A. (2009) · Chemical Society Reviews · doi:10.1039/b802430h · Cited by 594
High-throughput computational screening of metal–organic frameworks
Colón, Y. J., & Snurr, R. Q. (2014) · Chem. Soc. Rev. · doi:10.1039/c4cs00070f · Cited by 470
Self-citationCritical Role of Dynamic Flexibility in Ge‐Containing Zeolites: Impact on Diffusion
Gutiérrez‐Sevillano, J. J., Calero, S., Hamad, S., Grau‐Crespo, R., Rey, F., Valencia, S., Palomino, M., Balestra, S. R. G., & Ruiz‐Salvador, A. R. (2016) · Chemistry – A European Journal · doi:10.1002/chem.201600983 · Cited by 25
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
- Dubbeldam, D., & Snurr, R. Q.
- Venue
- Molecular Simulation
- Publisher
- Informa UK Limited
- Published
- 2007-04
- Volume
- 33
- Issue
- 4-5
- Pages
- 305-325
- ISSN
- 0892-7022 (ISSN-L)
- 1029-0435
- OpenAlex
- W2106242195
- Cited by
- 203
- References
- 5
- FWCI
- 12.71
- Type
- journal article
- Language
- en
- Open access
- closed
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