Show simple item record

dc.contributor.authorBalçık, Marcel
dc.contributor.authorTantekin-Ersolmaz, S. Birgül
dc.contributor.authorPinnau, Ingo
dc.contributor.authorAhunbay, M. Göktuğ
dc.date.accessioned2021-09-13T06:28:26Z
dc.date.available2021-09-13T06:28:26Z
dc.date.issued2021-09-08
dc.identifier.citationBalçık, M., Tantekin-Ersolmaz, S. B., Pinnau, I., & Ahunbay, M. G. (2021). CO2/CH4 mixed-gas separation in PIM-1 at high pressures: Bridging atomistic simulations with process modeling. Journal of Membrane Science, 119838. doi:10.1016/j.memsci.2021.119838
dc.identifier.issn0376-7388
dc.identifier.doi10.1016/j.memsci.2021.119838
dc.identifier.urihttp://hdl.handle.net/10754/671169
dc.description.abstractPolymeric membranes with intrinsic microporosity have been at the center of attention for gas separation applications since the introduction of PIM-1. This study utilizes atomistic simulations to model and to understand the pure- and mixed-gas transport properties of PIM-1 for the CO2/CH4 gas pair. Monte Carlo and molecular dynamics methods were combined in the estimation of sorption and diffusion of CO2 and CH4 in PIM-1. Simulated sorption and permeability data compared very well with experimental reports. Mixed-gas adsorption simulations proved the existence of competitive adsorption, favoring CO2, hence resulting in an increase in solubility selectivities. However, in mixed-gas environment CH4 permeabilities increased significantly compared to pure gas conditions, overall decreasing perm-selectivities of the polymer. Plasticization of the polymer around 25 bar CO2 partial fugacity was apparent both in pure- and mixed-gas conditions. Simulations at different gas feed compositions proved the dependence of competitive sorption and CO2-induced swelling in partial feed gas fugacities. Simulation results were combined to obtain a macroscopic permeability model that relates the multicomponent permeability to the permeate pressure and composition. Accurate estimations of permeabilities by the model were achieved allowing future implementation of the model in process simulation tools.
dc.description.sponsorshipThis work was supported by the Scientific Projects Unit of Istanbul Technical University (Grant # MDK-2018-41400) and the Scientific and Technological Research Council of Turkey-TUBITAK (Grant #217M630). Computing resources used in this work were provided by the National Center for High Performance Computing of Turkey (UHeM) under grant # 1003032013.
dc.publisherElsevier BV
dc.relation.urlhttps://linkinghub.elsevier.com/retrieve/pii/S0376738821007821
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Journal of Membrane Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Membrane Science, [, , (2021-09)] DOI: 10.1016/j.memsci.2021.119838 . © 2021. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subjectGas separation
dc.subjectCo2
dc.subjectMolecular simulation
dc.subjectPolymeric membrane
dc.subjectPlasticization
dc.titleCO2/CH4 mixed-gas separation in PIM-1 at high pressures: Bridging atomistic simulations with process modeling
dc.typeArticle
dc.contributor.departmentChemical Engineering Program
dc.contributor.departmentAdvanced Membranes and Porous Materials Research Center
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalJournal of Membrane Science
dc.rights.embargodate2023-09-01
dc.eprint.versionPost-print
dc.contributor.institutionIstanbul Technical University, Department of Chemical Engineering, Maslak, Istanbul, 34469, Turkey
dc.identifier.pages119838
kaust.personPinnau, Ingo
refterms.dateFOA2021-09-13T06:29:27Z
dc.date.published-online2021-09-08
dc.date.published-print2021-12


Files in this item

Thumbnail
Name:
Articlefile1.pdf
Size:
3.186Mb
Format:
PDF
Description:
Post-print
Embargo End Date:
2023-09-01

This item appears in the following Collection(s)

Show simple item record