Improvement efficiency of the of poly (ether-block-amide) -Cellulose acetate (Pebax-CA) blend by the addition of nanoparticles (MIL-53 and NH2-MIL-53): A molecular dynamics study
Recent membrane research has focused on constructing physicochemically stable membranes with high transfer properties above the Robson curve. Polymers blending, cross-linking polymers, and mixed matrix membranes (MMM) have been used to increase membranes performance at different temperatures and pre...
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| Veröffentlicht in: | Journal of polymer research 2021-06, Vol.28 (6), Article 223 |
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| creator | Salahshoori, Iman Cacciotti, Ilaria Seyfaee, Ahmad Babapoor, Aziz |
| description | Recent membrane research has focused on constructing physicochemically stable membranes with high transfer properties above the Robson curve. Polymers blending, cross-linking polymers, and mixed matrix membranes (MMM) have been used to increase membranes performance at different temperatures and pressures. This study aims to compute the morphological and transfer properties of hybrid membranes (Pebax/MIL-53 and Pebax/NH
2
-MIL-53), blend membranes (Pebax/Cellulose Acetate), and mixed matrix membranes (Pebax/Cellulose Acetate/MIL-53 and Pebax/Cellulose Acetate/NH
2
-MIL-53), using molecular dynamics (MD) and Monte Carlo (MC) methods via Material Studio software (MS) 2017. The calculated solubility parameter for Pebax, cellulose acetate, and Pebax/cellulose acetate blend were, 19.917 (J/cm
3
)
0.5
, 18.174 (J/cm
3
)
0.5
, and 18.207 (J/cm
3
)
0.5
, respectively. Achieving the same glass transition temperature (T
g
) in the Pebax/cellulose acetate blend indicates the proper miscibility of the two polymers. Improving the morphological performance properties of the MMMs by adding MIL-53 and NH
2
-MIL-53 particles to the Pebax-CA structure was evident in the simulation results. Moreover, the transfer properties performance of the MMMs were improved due to the high compatibility of MOF particles with polymer blends. Furthermore, MIL-53 with the NH
2
amine functional group improved the transfer properties of CO
2
gas in MMMs due to amino groups’ presence and more excellent compatibility due to hydrogen formation bonds to Pebax polymer chain. |
| doi_str_mv | 10.1007/s10965-021-02577-z |
| format | Article |
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2
-MIL-53), blend membranes (Pebax/Cellulose Acetate), and mixed matrix membranes (Pebax/Cellulose Acetate/MIL-53 and Pebax/Cellulose Acetate/NH
2
-MIL-53), using molecular dynamics (MD) and Monte Carlo (MC) methods via Material Studio software (MS) 2017. The calculated solubility parameter for Pebax, cellulose acetate, and Pebax/cellulose acetate blend were, 19.917 (J/cm
3
)
0.5
, 18.174 (J/cm
3
)
0.5
, and 18.207 (J/cm
3
)
0.5
, respectively. Achieving the same glass transition temperature (T
g
) in the Pebax/cellulose acetate blend indicates the proper miscibility of the two polymers. Improving the morphological performance properties of the MMMs by adding MIL-53 and NH
2
-MIL-53 particles to the Pebax-CA structure was evident in the simulation results. Moreover, the transfer properties performance of the MMMs were improved due to the high compatibility of MOF particles with polymer blends. Furthermore, MIL-53 with the NH
2
amine functional group improved the transfer properties of CO
2
gas in MMMs due to amino groups’ presence and more excellent compatibility due to hydrogen formation bonds to Pebax polymer chain.</description><identifier>ISSN: 1022-9760</identifier><identifier>EISSN: 1572-8935</identifier><identifier>DOI: 10.1007/s10965-021-02577-z</identifier><language>eng</language><publisher>Dordrecht: Springer Netherlands</publisher><subject>Cellulose acetate ; Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Compatibility ; Crosslinking ; Functional groups ; Glass transition temperature ; Industrial Chemistry/Chemical Engineering ; Membranes ; Miscibility ; Molecular dynamics ; Monte Carlo simulation ; Morphology ; Nanoparticles ; Original Paper ; Polymer blends ; Polymer Sciences ; Polymers ; Solubility parameters</subject><ispartof>Journal of polymer research, 2021-06, Vol.28 (6), Article 223</ispartof><rights>The Polymer Society, Taipei 2021</rights><rights>The Polymer Society, Taipei 2021.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c356t-dbe23fa197197e30262893938974a1ab3bcdb0b99c3841cb2be6a1f8c23d126e3</citedby><cites>FETCH-LOGICAL-c356t-dbe23fa197197e30262893938974a1ab3bcdb0b99c3841cb2be6a1f8c23d126e3</cites><orcidid>0000-0002-3478-6510</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s10965-021-02577-z$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s10965-021-02577-z$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids></links><search><creatorcontrib>Salahshoori, Iman</creatorcontrib><creatorcontrib>Cacciotti, Ilaria</creatorcontrib><creatorcontrib>Seyfaee, Ahmad</creatorcontrib><creatorcontrib>Babapoor, Aziz</creatorcontrib><title>Improvement efficiency of the of poly (ether-block-amide) -Cellulose acetate (Pebax-CA) blend by the addition of nanoparticles (MIL-53 and NH2-MIL-53): A molecular dynamics study</title><title>Journal of polymer research</title><addtitle>J Polym Res</addtitle><description>Recent membrane research has focused on constructing physicochemically stable membranes with high transfer properties above the Robson curve. Polymers blending, cross-linking polymers, and mixed matrix membranes (MMM) have been used to increase membranes performance at different temperatures and pressures. This study aims to compute the morphological and transfer properties of hybrid membranes (Pebax/MIL-53 and Pebax/NH
2
-MIL-53), blend membranes (Pebax/Cellulose Acetate), and mixed matrix membranes (Pebax/Cellulose Acetate/MIL-53 and Pebax/Cellulose Acetate/NH
2
-MIL-53), using molecular dynamics (MD) and Monte Carlo (MC) methods via Material Studio software (MS) 2017. The calculated solubility parameter for Pebax, cellulose acetate, and Pebax/cellulose acetate blend were, 19.917 (J/cm
3
)
0.5
, 18.174 (J/cm
3
)
0.5
, and 18.207 (J/cm
3
)
0.5
, respectively. Achieving the same glass transition temperature (T
g
) in the Pebax/cellulose acetate blend indicates the proper miscibility of the two polymers. Improving the morphological performance properties of the MMMs by adding MIL-53 and NH
2
-MIL-53 particles to the Pebax-CA structure was evident in the simulation results. Moreover, the transfer properties performance of the MMMs were improved due to the high compatibility of MOF particles with polymer blends. Furthermore, MIL-53 with the NH
2
amine functional group improved the transfer properties of CO
2
gas in MMMs due to amino groups’ presence and more excellent compatibility due to hydrogen formation bonds to Pebax polymer chain.</description><subject>Cellulose acetate</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Compatibility</subject><subject>Crosslinking</subject><subject>Functional groups</subject><subject>Glass transition temperature</subject><subject>Industrial Chemistry/Chemical Engineering</subject><subject>Membranes</subject><subject>Miscibility</subject><subject>Molecular dynamics</subject><subject>Monte Carlo simulation</subject><subject>Morphology</subject><subject>Nanoparticles</subject><subject>Original Paper</subject><subject>Polymer blends</subject><subject>Polymer Sciences</subject><subject>Polymers</subject><subject>Solubility parameters</subject><issn>1022-9760</issn><issn>1572-8935</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNp9UUuLFDEQbkTBdfUPeAp4mTlkzWOTdHsbBnUHxsdBzyFJV2uv6WRM0ou9P8tfaGZb8CZUUVXwPaC-pnlJyRUlRL3OlHRSYMJobaEUvn_UXFChGG47Lh7XnTCGOyXJ0-ZZzreECKFke9H8PkynFO9gglAQDMPoRghuQXFA5Tucxyn6BW2gXglbH90PbKaxhy3Ce_B-9jEDMg6KKYA2n8GaX3i_2yLrIfTILg8ypu_HMsZw1gsmxJNJZXQeMtp8OByx4MhU8Mcbhtdz-wbt0BQ9uNmbhPolVE-XUS5zvzxvngzGZ3jxd142X9-9_bK_wcdP7w_73RE7LmTBvQXGB0M7VQs4YZLVX3S87dS1ocZy63pLbNc53l5TZ5kFaejQOsZ7yiTwy-bVqlsf9HOGXPRtnFOolpoJzpVkhMqKYivKpZhzgkGf0jiZtGhK9DkbvWajazb6IRt9X0l8JeUKDt8g_ZP-D-sP2l-RpQ</recordid><startdate>20210601</startdate><enddate>20210601</enddate><creator>Salahshoori, Iman</creator><creator>Cacciotti, Ilaria</creator><creator>Seyfaee, Ahmad</creator><creator>Babapoor, Aziz</creator><general>Springer Netherlands</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8FD</scope><scope>JG9</scope><orcidid>https://orcid.org/0000-0002-3478-6510</orcidid></search><sort><creationdate>20210601</creationdate><title>Improvement efficiency of the of poly (ether-block-amide) -Cellulose acetate (Pebax-CA) blend by the addition of nanoparticles (MIL-53 and NH2-MIL-53): A molecular dynamics study</title><author>Salahshoori, Iman ; Cacciotti, Ilaria ; Seyfaee, Ahmad ; Babapoor, Aziz</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c356t-dbe23fa197197e30262893938974a1ab3bcdb0b99c3841cb2be6a1f8c23d126e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Cellulose acetate</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Compatibility</topic><topic>Crosslinking</topic><topic>Functional groups</topic><topic>Glass transition temperature</topic><topic>Industrial Chemistry/Chemical Engineering</topic><topic>Membranes</topic><topic>Miscibility</topic><topic>Molecular dynamics</topic><topic>Monte Carlo simulation</topic><topic>Morphology</topic><topic>Nanoparticles</topic><topic>Original Paper</topic><topic>Polymer blends</topic><topic>Polymer Sciences</topic><topic>Polymers</topic><topic>Solubility parameters</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Salahshoori, Iman</creatorcontrib><creatorcontrib>Cacciotti, Ilaria</creatorcontrib><creatorcontrib>Seyfaee, Ahmad</creatorcontrib><creatorcontrib>Babapoor, Aziz</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>Journal of polymer research</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Salahshoori, Iman</au><au>Cacciotti, Ilaria</au><au>Seyfaee, Ahmad</au><au>Babapoor, Aziz</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Improvement efficiency of the of poly (ether-block-amide) -Cellulose acetate (Pebax-CA) blend by the addition of nanoparticles (MIL-53 and NH2-MIL-53): A molecular dynamics study</atitle><jtitle>Journal of polymer research</jtitle><stitle>J Polym Res</stitle><date>2021-06-01</date><risdate>2021</risdate><volume>28</volume><issue>6</issue><artnum>223</artnum><issn>1022-9760</issn><eissn>1572-8935</eissn><abstract>Recent membrane research has focused on constructing physicochemically stable membranes with high transfer properties above the Robson curve. Polymers blending, cross-linking polymers, and mixed matrix membranes (MMM) have been used to increase membranes performance at different temperatures and pressures. This study aims to compute the morphological and transfer properties of hybrid membranes (Pebax/MIL-53 and Pebax/NH
2
-MIL-53), blend membranes (Pebax/Cellulose Acetate), and mixed matrix membranes (Pebax/Cellulose Acetate/MIL-53 and Pebax/Cellulose Acetate/NH
2
-MIL-53), using molecular dynamics (MD) and Monte Carlo (MC) methods via Material Studio software (MS) 2017. The calculated solubility parameter for Pebax, cellulose acetate, and Pebax/cellulose acetate blend were, 19.917 (J/cm
3
)
0.5
, 18.174 (J/cm
3
)
0.5
, and 18.207 (J/cm
3
)
0.5
, respectively. Achieving the same glass transition temperature (T
g
) in the Pebax/cellulose acetate blend indicates the proper miscibility of the two polymers. Improving the morphological performance properties of the MMMs by adding MIL-53 and NH
2
-MIL-53 particles to the Pebax-CA structure was evident in the simulation results. Moreover, the transfer properties performance of the MMMs were improved due to the high compatibility of MOF particles with polymer blends. Furthermore, MIL-53 with the NH
2
amine functional group improved the transfer properties of CO
2
gas in MMMs due to amino groups’ presence and more excellent compatibility due to hydrogen formation bonds to Pebax polymer chain.</abstract><cop>Dordrecht</cop><pub>Springer Netherlands</pub><doi>10.1007/s10965-021-02577-z</doi><orcidid>https://orcid.org/0000-0002-3478-6510</orcidid></addata></record> |
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| source | SpringerNature Journals |
| subjects | Cellulose acetate Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Compatibility Crosslinking Functional groups Glass transition temperature Industrial Chemistry/Chemical Engineering Membranes Miscibility Molecular dynamics Monte Carlo simulation Morphology Nanoparticles Original Paper Polymer blends Polymer Sciences Polymers Solubility parameters |
| title | Improvement efficiency of the of poly (ether-block-amide) -Cellulose acetate (Pebax-CA) blend by the addition of nanoparticles (MIL-53 and NH2-MIL-53): A molecular dynamics study |
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