The DOI matches its Crossref record.
Transferable Force Field for Carbon Dioxide Adsorption in Zeolites
Open accessAbstract
We have developed a complete force field that accurately reproduces the adsorption properties of carbon dioxide in a variety of zeolites with different topologies and compositions. The force field parameters were obtained by fitting to our own experimental data and validated with available data taken from the literature. The novelty of this force field is that it is fully transferable between different zeolite framework types, and therefore, it is applicable to all possible Si/Al ratios (with sodium as extra-framework cation) and for the first time affording the prediction of topology-specific and chemical composition-specific adsorption properties.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cited by
Carbon Dioxide Capture: Prospects for New Materials
D'Alessandro, D. M., Smit, B., & Long, J. R. (2010) · Angewandte Chemie International Edition · doi:10.1002/anie.201000431 · Cited by 4,046
Molecular Simulation Studies of Separation of CO2/N2, CO2/CH4, and CH4/N2 by ZIFs
Liu, B., & Smit, B. (2010) · The Journal of Physical Chemistry C · doi:10.1021/jp101531m · Cited by 296
Sorbents for CO2 capture from flue gas—aspects from materials and theoretical chemistry
Hedin, N., Chen, L., & Laaksonen, A. (2010) · Nanoscale · doi:10.1039/c0nr00042f · Cited by 243
Materials design by evolutionary optimization of functional groups in metal-organic frameworks
Collins, S. P., Daff, T. D., Piotrkowski, S. S., & Woo, T. K. (2016) · Science Advances · doi:10.1126/sciadv.1600954 · Cited by 107
Zeolite screening for the separation of gas mixtures containing SO 2 , CO 2 and CO
Matito-Martos, I., Martin-Calvo, A., Gutiérrez-Sevillano, J. J., Haranczyk, M., Doblare, M., Parra, J. B., Ania, C. O., & Calero, S. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c4cp00109e · Cited by 95
Self-citationPeng, X., & Cao, D. (2013) · AIChE Journal · doi:10.1002/aic.14046 · Cited by 92
Role of hydrogen bonding in the capture and storage of ammonia in zeolites
Matito-Martos, I., Martin-Calvo, A., Ania, C. O., Parra, J. B., Vicent-Luna, J. M., & Calero, S. (2020) · Chemical Engineering Journal · doi:10.1016/j.cej.2020.124062 · Cited by 68
Self-citationMolecular Sieves for the Separation of Hydrogen Isotopes
Perez-Carbajo, J., Parra, J. B., Ania, C. O., Merkling, P. J., & Calero, S. (2019) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.9b02736 · Cited by 56
Self-citationExperimental and theoretical assessment of CO2 capture by adsorption on clinoptilolite
Diógenes, T. S., Santiago, R. G., Maia, D. A. S., Gonçalves, D. V., Azevedo, D. C. S., Lucena, S. M. P., & Bastos-Neto, M. (2022) · Chemical Engineering Research and Design · doi:10.1016/j.cherd.2021.11.033 · Cited by 28
Fischer, M., & Bell, R. G. (2013) · The Journal of Physical Chemistry C · doi:10.1021/jp405507y · Cited by 24
Computational evaluation of aluminophosphate zeotypes for CO 2 /N 2 separation
Fischer, M. (2017) · Physical Chemistry Chemical Physics · doi:10.1039/c7cp03841k · Cited by 18
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
Computational Approaches to Zeolite-Based Adsorption Processes
Gutiérrez-Sevillano, J. J., & Calero, S. (2020) · Structure and Bonding · doi:10.1007/430_2020_66 · Cited by 4
Self-citation
Metadata
- Authors
- García-Sánchez, A., Ania, C. O., Parra, J. B., Dubbeldam, D., Vlugt, T. J. H., Krishna, R., & Calero, S.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-05-21
- Volume
- 113
- Issue
- 20
- Pages
- 8814-8820
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2128607814
- Cited by
- 240
- References
- 0
- FWCI
- 17.97
- Type
- journal article
- Language
- en
- Open access
- green
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
