Publication: Adsorption and transport of CH4, CO2, H-2 mixtures in a bio-MOF material from molecular simulations
dc.contributor.department | Department of Chemical and Biological Engineering | |
dc.contributor.department | Graduate School of Sciences and Engineering | |
dc.contributor.kuauthor | Atcı, Erhan | |
dc.contributor.kuauthor | Eruçar, İlknur | |
dc.contributor.kuauthor | Keskin, Seda | |
dc.contributor.schoolcollegeinstitute | College of Engineering | |
dc.contributor.schoolcollegeinstitute | GRADUATE SCHOOL OF SCIENCES AND ENGINEERING | |
dc.date.accessioned | 2024-11-09T23:18:03Z | |
dc.date.issued | 2011 | |
dc.description.abstract | Accurate description of gas adsorption and diffusion in nanoporous materials is crucial in envisioning new materials for adsorption-based and membrane-based gas separations. This study provides the first information about the equilibrium and transport properties of different gas mixtures in a bio-metal organic framework (bio-MOF). Adsorption isotherms and self-diffusivity coefficients of CH4, CO2, H-2, and their binary mixtures in bio-MOF-11 were computed using grand canonical Monte Carlo and equilibrium molecular dynamics simulations. Results showed that bio-MOF-11 exhibits significantly higher adsorption selectivity for CO2 over CH4 and H-2 than the widely studied MOFs. Bio-MOF-11 outperforms several isoreticular MOFs, traditional zeolites, and zeolite imidazolate frameworks in membrane-based separations of CH4/H-2, CO2/CH4, and CO2/H-2 mixtures due to its high gas permeability and permeation selectivity. The methods used in this work will assess the potential of bio-MOFs in gas separations and accelerate development of new bio-MOFs for targeted applications by providing molecular insights into adsorption transport of gas mixtures. | |
dc.description.indexedby | WOS | |
dc.description.indexedby | Scopus | |
dc.description.issue | 14 | |
dc.description.openaccess | NO | |
dc.description.publisherscope | International | |
dc.description.sponsoredbyTubitakEu | N/A | |
dc.description.volume | 115 | |
dc.identifier.doi | 10.1021/jp200429x | |
dc.identifier.eissn | 1932-7455 | |
dc.identifier.issn | 1932-7447 | |
dc.identifier.quartile | Q2 | |
dc.identifier.scopus | 2-s2.0-79953747995 | |
dc.identifier.uri | https://doi.org/10.1021/jp200429x | |
dc.identifier.uri | https://hdl.handle.net/20.500.14288/10317 | |
dc.identifier.wos | 289215400086 | |
dc.keywords | Metal-organic framework | |
dc.keywords | Elastic neutron-scattering | |
dc.keywords | Carbon-dioxide | |
dc.keywords | Binary-mixtures | |
dc.keywords | Diffusion | |
dc.keywords | Dynamics | |
dc.keywords | Separation | |
dc.keywords | Membranes | |
dc.keywords | Gases | |
dc.keywords | Hydrogen | |
dc.language.iso | eng | |
dc.publisher | Amer Chemical Soc | |
dc.relation.ispartof | Journal of Physical Chemistry C | |
dc.subject | Chemistry | |
dc.subject | Physical | |
dc.subject | Nanoscience | |
dc.subject | Nanotechnology | |
dc.subject | Materials science | |
dc.title | Adsorption and transport of CH4, CO2, H-2 mixtures in a bio-MOF material from molecular simulations | |
dc.type | Journal Article | |
dspace.entity.type | Publication | |
local.contributor.kuauthor | Atcı, Erhan | |
local.contributor.kuauthor | Eruçar, İlknur | |
local.contributor.kuauthor | Keskin, Seda | |
local.publication.orgunit1 | GRADUATE SCHOOL OF SCIENCES AND ENGINEERING | |
local.publication.orgunit1 | College of Engineering | |
local.publication.orgunit2 | Department of Chemical and Biological Engineering | |
local.publication.orgunit2 | Graduate School of Sciences and Engineering | |
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