Efficient ethanol/water separation via functionalized nanoporous graphene membranes: insights from molecular dynamics study
Abstract Systematic molecular dynamics simulations are conducted to study the separation of ethanol/water mixture through single-layer graphene with designed nanoscale pores. The effects of pore size, chemical functionalization, and applied pressure were investigated. It was found that the diameter...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Shi, Qi [verfasserIn] He, Zhongjin [verfasserIn] Gupta, Krishna M. [verfasserIn] Wang, Yunhui [verfasserIn] Lu, Ruifeng [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2016 |
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| Schlagwörter: |
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| Übergeordnetes Werk: |
Enthalten in: Journal of materials science - Dordrecht [u.a.] : Springer Science + Business Media B.V, 1966, 52(2016), 1 vom: 25. Aug., Seite 173-184 |
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| Übergeordnetes Werk: |
volume:52 ; year:2016 ; number:1 ; day:25 ; month:08 ; pages:173-184 |
| Links: |
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| DOI / URN: |
10.1007/s10853-016-0319-4 |
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SPR01391894X |
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| 520 | |a Abstract Systematic molecular dynamics simulations are conducted to study the separation of ethanol/water mixture through single-layer graphene with designed nanoscale pores. The effects of pore size, chemical functionalization, and applied pressure were investigated. It was found that the diameter of pore plays a key role for efficient separation of ethanol from water. With appropriate diameter, water molecules can pass through but flow of ethanol is essentially blocked. Compared to hydrophobic, hydrophilic functionalization is found to be more efficient for ethanol/water separation as energy barrier for water molecule is less than ethanol in case of hydrophilic porous graphene membrane. Overall, our results indicate that the flux through hydrophilic functionalized (P2_OH) graphene membrane is nearly four times higher than conventional reverse osmosis membranes with a good selectivity for ethanol/water separation. This simulation study provides molecular-level understanding of ethanol/water separation through functionalized nonporous graphene and reveals the key governing factors that are essential for designing novel graphene membranes for bioethanol purification. | ||
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| 650 | 4 | |a Separation Performance |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Ethanol Molecule |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Extractive Distillation |7 (dpeaa)DE-He213 | |
| 700 | 1 | |a He, Zhongjin |e verfasserin |4 aut | |
| 700 | 1 | |a Gupta, Krishna M. |e verfasserin |4 aut | |
| 700 | 1 | |a Wang, Yunhui |e verfasserin |4 aut | |
| 700 | 1 | |a Lu, Ruifeng |e verfasserin |4 aut | |
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10.1007/s10853-016-0319-4 doi (DE-627)SPR01391894X (SPR)s10853-016-0319-4-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Shi, Qi verfasserin aut Efficient ethanol/water separation via functionalized nanoporous graphene membranes: insights from molecular dynamics study 2016 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Systematic molecular dynamics simulations are conducted to study the separation of ethanol/water mixture through single-layer graphene with designed nanoscale pores. The effects of pore size, chemical functionalization, and applied pressure were investigated. It was found that the diameter of pore plays a key role for efficient separation of ethanol from water. With appropriate diameter, water molecules can pass through but flow of ethanol is essentially blocked. Compared to hydrophobic, hydrophilic functionalization is found to be more efficient for ethanol/water separation as energy barrier for water molecule is less than ethanol in case of hydrophilic porous graphene membrane. Overall, our results indicate that the flux through hydrophilic functionalized (P2_OH) graphene membrane is nearly four times higher than conventional reverse osmosis membranes with a good selectivity for ethanol/water separation. This simulation study provides molecular-level understanding of ethanol/water separation through functionalized nonporous graphene and reveals the key governing factors that are essential for designing novel graphene membranes for bioethanol purification. Molecular Dynamic Simulation (dpeaa)DE-He213 Pervaporation (dpeaa)DE-He213 Separation Performance (dpeaa)DE-He213 Ethanol Molecule (dpeaa)DE-He213 Extractive Distillation (dpeaa)DE-He213 He, Zhongjin verfasserin aut Gupta, Krishna M. verfasserin aut Wang, Yunhui verfasserin aut Lu, Ruifeng verfasserin aut Enthalten in Journal of materials science Dordrecht [u.a.] : Springer Science + Business Media B.V, 1966 52(2016), 1 vom: 25. Aug., Seite 173-184 (DE-627)315293969 (DE-600)2015305-3 1573-4803 nnns volume:52 year:2016 number:1 day:25 month:08 pages:173-184 https://dx.doi.org/10.1007/s10853-016-0319-4 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 51.00 ASE AR 52 2016 1 25 08 173-184 |
| spelling |
10.1007/s10853-016-0319-4 doi (DE-627)SPR01391894X (SPR)s10853-016-0319-4-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Shi, Qi verfasserin aut Efficient ethanol/water separation via functionalized nanoporous graphene membranes: insights from molecular dynamics study 2016 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Systematic molecular dynamics simulations are conducted to study the separation of ethanol/water mixture through single-layer graphene with designed nanoscale pores. The effects of pore size, chemical functionalization, and applied pressure were investigated. It was found that the diameter of pore plays a key role for efficient separation of ethanol from water. With appropriate diameter, water molecules can pass through but flow of ethanol is essentially blocked. Compared to hydrophobic, hydrophilic functionalization is found to be more efficient for ethanol/water separation as energy barrier for water molecule is less than ethanol in case of hydrophilic porous graphene membrane. Overall, our results indicate that the flux through hydrophilic functionalized (P2_OH) graphene membrane is nearly four times higher than conventional reverse osmosis membranes with a good selectivity for ethanol/water separation. This simulation study provides molecular-level understanding of ethanol/water separation through functionalized nonporous graphene and reveals the key governing factors that are essential for designing novel graphene membranes for bioethanol purification. Molecular Dynamic Simulation (dpeaa)DE-He213 Pervaporation (dpeaa)DE-He213 Separation Performance (dpeaa)DE-He213 Ethanol Molecule (dpeaa)DE-He213 Extractive Distillation (dpeaa)DE-He213 He, Zhongjin verfasserin aut Gupta, Krishna M. verfasserin aut Wang, Yunhui verfasserin aut Lu, Ruifeng verfasserin aut Enthalten in Journal of materials science Dordrecht [u.a.] : Springer Science + Business Media B.V, 1966 52(2016), 1 vom: 25. Aug., Seite 173-184 (DE-627)315293969 (DE-600)2015305-3 1573-4803 nnns volume:52 year:2016 number:1 day:25 month:08 pages:173-184 https://dx.doi.org/10.1007/s10853-016-0319-4 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 51.00 ASE AR 52 2016 1 25 08 173-184 |
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10.1007/s10853-016-0319-4 doi (DE-627)SPR01391894X (SPR)s10853-016-0319-4-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Shi, Qi verfasserin aut Efficient ethanol/water separation via functionalized nanoporous graphene membranes: insights from molecular dynamics study 2016 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Systematic molecular dynamics simulations are conducted to study the separation of ethanol/water mixture through single-layer graphene with designed nanoscale pores. The effects of pore size, chemical functionalization, and applied pressure were investigated. It was found that the diameter of pore plays a key role for efficient separation of ethanol from water. With appropriate diameter, water molecules can pass through but flow of ethanol is essentially blocked. Compared to hydrophobic, hydrophilic functionalization is found to be more efficient for ethanol/water separation as energy barrier for water molecule is less than ethanol in case of hydrophilic porous graphene membrane. Overall, our results indicate that the flux through hydrophilic functionalized (P2_OH) graphene membrane is nearly four times higher than conventional reverse osmosis membranes with a good selectivity for ethanol/water separation. This simulation study provides molecular-level understanding of ethanol/water separation through functionalized nonporous graphene and reveals the key governing factors that are essential for designing novel graphene membranes for bioethanol purification. Molecular Dynamic Simulation (dpeaa)DE-He213 Pervaporation (dpeaa)DE-He213 Separation Performance (dpeaa)DE-He213 Ethanol Molecule (dpeaa)DE-He213 Extractive Distillation (dpeaa)DE-He213 He, Zhongjin verfasserin aut Gupta, Krishna M. verfasserin aut Wang, Yunhui verfasserin aut Lu, Ruifeng verfasserin aut Enthalten in Journal of materials science Dordrecht [u.a.] : Springer Science + Business Media B.V, 1966 52(2016), 1 vom: 25. Aug., Seite 173-184 (DE-627)315293969 (DE-600)2015305-3 1573-4803 nnns volume:52 year:2016 number:1 day:25 month:08 pages:173-184 https://dx.doi.org/10.1007/s10853-016-0319-4 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 51.00 ASE AR 52 2016 1 25 08 173-184 |
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10.1007/s10853-016-0319-4 doi (DE-627)SPR01391894X (SPR)s10853-016-0319-4-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Shi, Qi verfasserin aut Efficient ethanol/water separation via functionalized nanoporous graphene membranes: insights from molecular dynamics study 2016 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Systematic molecular dynamics simulations are conducted to study the separation of ethanol/water mixture through single-layer graphene with designed nanoscale pores. The effects of pore size, chemical functionalization, and applied pressure were investigated. It was found that the diameter of pore plays a key role for efficient separation of ethanol from water. With appropriate diameter, water molecules can pass through but flow of ethanol is essentially blocked. Compared to hydrophobic, hydrophilic functionalization is found to be more efficient for ethanol/water separation as energy barrier for water molecule is less than ethanol in case of hydrophilic porous graphene membrane. Overall, our results indicate that the flux through hydrophilic functionalized (P2_OH) graphene membrane is nearly four times higher than conventional reverse osmosis membranes with a good selectivity for ethanol/water separation. This simulation study provides molecular-level understanding of ethanol/water separation through functionalized nonporous graphene and reveals the key governing factors that are essential for designing novel graphene membranes for bioethanol purification. Molecular Dynamic Simulation (dpeaa)DE-He213 Pervaporation (dpeaa)DE-He213 Separation Performance (dpeaa)DE-He213 Ethanol Molecule (dpeaa)DE-He213 Extractive Distillation (dpeaa)DE-He213 He, Zhongjin verfasserin aut Gupta, Krishna M. verfasserin aut Wang, Yunhui verfasserin aut Lu, Ruifeng verfasserin aut Enthalten in Journal of materials science Dordrecht [u.a.] : Springer Science + Business Media B.V, 1966 52(2016), 1 vom: 25. Aug., Seite 173-184 (DE-627)315293969 (DE-600)2015305-3 1573-4803 nnns volume:52 year:2016 number:1 day:25 month:08 pages:173-184 https://dx.doi.org/10.1007/s10853-016-0319-4 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 51.00 ASE AR 52 2016 1 25 08 173-184 |
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10.1007/s10853-016-0319-4 doi (DE-627)SPR01391894X (SPR)s10853-016-0319-4-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Shi, Qi verfasserin aut Efficient ethanol/water separation via functionalized nanoporous graphene membranes: insights from molecular dynamics study 2016 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Systematic molecular dynamics simulations are conducted to study the separation of ethanol/water mixture through single-layer graphene with designed nanoscale pores. The effects of pore size, chemical functionalization, and applied pressure were investigated. It was found that the diameter of pore plays a key role for efficient separation of ethanol from water. With appropriate diameter, water molecules can pass through but flow of ethanol is essentially blocked. Compared to hydrophobic, hydrophilic functionalization is found to be more efficient for ethanol/water separation as energy barrier for water molecule is less than ethanol in case of hydrophilic porous graphene membrane. Overall, our results indicate that the flux through hydrophilic functionalized (P2_OH) graphene membrane is nearly four times higher than conventional reverse osmosis membranes with a good selectivity for ethanol/water separation. This simulation study provides molecular-level understanding of ethanol/water separation through functionalized nonporous graphene and reveals the key governing factors that are essential for designing novel graphene membranes for bioethanol purification. Molecular Dynamic Simulation (dpeaa)DE-He213 Pervaporation (dpeaa)DE-He213 Separation Performance (dpeaa)DE-He213 Ethanol Molecule (dpeaa)DE-He213 Extractive Distillation (dpeaa)DE-He213 He, Zhongjin verfasserin aut Gupta, Krishna M. verfasserin aut Wang, Yunhui verfasserin aut Lu, Ruifeng verfasserin aut Enthalten in Journal of materials science Dordrecht [u.a.] : Springer Science + Business Media B.V, 1966 52(2016), 1 vom: 25. Aug., Seite 173-184 (DE-627)315293969 (DE-600)2015305-3 1573-4803 nnns volume:52 year:2016 number:1 day:25 month:08 pages:173-184 https://dx.doi.org/10.1007/s10853-016-0319-4 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 51.00 ASE AR 52 2016 1 25 08 173-184 |
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Enthalten in Journal of materials science 52(2016), 1 vom: 25. Aug., Seite 173-184 volume:52 year:2016 number:1 day:25 month:08 pages:173-184 |
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Enthalten in Journal of materials science 52(2016), 1 vom: 25. Aug., Seite 173-184 volume:52 year:2016 number:1 day:25 month:08 pages:173-184 |
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Molecular Dynamic Simulation Pervaporation Separation Performance Ethanol Molecule Extractive Distillation |
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Shi, Qi @@aut@@ He, Zhongjin @@aut@@ Gupta, Krishna M. @@aut@@ Wang, Yunhui @@aut@@ Lu, Ruifeng @@aut@@ |
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Shi, Qi |
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670 ASE 51.00 bkl Efficient ethanol/water separation via functionalized nanoporous graphene membranes: insights from molecular dynamics study Molecular Dynamic Simulation (dpeaa)DE-He213 Pervaporation (dpeaa)DE-He213 Separation Performance (dpeaa)DE-He213 Ethanol Molecule (dpeaa)DE-He213 Extractive Distillation (dpeaa)DE-He213 |
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efficient ethanol/water separation via functionalized nanoporous graphene membranes: insights from molecular dynamics study |
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Efficient ethanol/water separation via functionalized nanoporous graphene membranes: insights from molecular dynamics study |
| abstract |
Abstract Systematic molecular dynamics simulations are conducted to study the separation of ethanol/water mixture through single-layer graphene with designed nanoscale pores. The effects of pore size, chemical functionalization, and applied pressure were investigated. It was found that the diameter of pore plays a key role for efficient separation of ethanol from water. With appropriate diameter, water molecules can pass through but flow of ethanol is essentially blocked. Compared to hydrophobic, hydrophilic functionalization is found to be more efficient for ethanol/water separation as energy barrier for water molecule is less than ethanol in case of hydrophilic porous graphene membrane. Overall, our results indicate that the flux through hydrophilic functionalized (P2_OH) graphene membrane is nearly four times higher than conventional reverse osmosis membranes with a good selectivity for ethanol/water separation. This simulation study provides molecular-level understanding of ethanol/water separation through functionalized nonporous graphene and reveals the key governing factors that are essential for designing novel graphene membranes for bioethanol purification. |
| abstractGer |
Abstract Systematic molecular dynamics simulations are conducted to study the separation of ethanol/water mixture through single-layer graphene with designed nanoscale pores. The effects of pore size, chemical functionalization, and applied pressure were investigated. It was found that the diameter of pore plays a key role for efficient separation of ethanol from water. With appropriate diameter, water molecules can pass through but flow of ethanol is essentially blocked. Compared to hydrophobic, hydrophilic functionalization is found to be more efficient for ethanol/water separation as energy barrier for water molecule is less than ethanol in case of hydrophilic porous graphene membrane. Overall, our results indicate that the flux through hydrophilic functionalized (P2_OH) graphene membrane is nearly four times higher than conventional reverse osmosis membranes with a good selectivity for ethanol/water separation. This simulation study provides molecular-level understanding of ethanol/water separation through functionalized nonporous graphene and reveals the key governing factors that are essential for designing novel graphene membranes for bioethanol purification. |
| abstract_unstemmed |
Abstract Systematic molecular dynamics simulations are conducted to study the separation of ethanol/water mixture through single-layer graphene with designed nanoscale pores. The effects of pore size, chemical functionalization, and applied pressure were investigated. It was found that the diameter of pore plays a key role for efficient separation of ethanol from water. With appropriate diameter, water molecules can pass through but flow of ethanol is essentially blocked. Compared to hydrophobic, hydrophilic functionalization is found to be more efficient for ethanol/water separation as energy barrier for water molecule is less than ethanol in case of hydrophilic porous graphene membrane. Overall, our results indicate that the flux through hydrophilic functionalized (P2_OH) graphene membrane is nearly four times higher than conventional reverse osmosis membranes with a good selectivity for ethanol/water separation. This simulation study provides molecular-level understanding of ethanol/water separation through functionalized nonporous graphene and reveals the key governing factors that are essential for designing novel graphene membranes for bioethanol purification. |
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| title_short |
Efficient ethanol/water separation via functionalized nanoporous graphene membranes: insights from molecular dynamics study |
| url |
https://dx.doi.org/10.1007/s10853-016-0319-4 |
| remote_bool |
true |
| author2 |
He, Zhongjin Gupta, Krishna M. Wang, Yunhui Lu, Ruifeng |
| author2Str |
He, Zhongjin Gupta, Krishna M. Wang, Yunhui Lu, Ruifeng |
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| doi_str |
10.1007/s10853-016-0319-4 |
| up_date |
2024-07-03T23:00:54.847Z |
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| score |
7.3994904 |