Molecular dynamics study on water desalination through functionalized nanoporous graphene
Molecular dynamics simulations were employed to investigate water desalination through functionalized nanoporous graphene membranes. Six graphene membranes were considered in which the carbon atoms of the pores were terminated by hydrogen or hydroxyl functional groups. The results demonstrate that w...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Wang, Yunhui [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2017transfer abstract |
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| Umfang: |
8 |
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| Übergeordnetes Werk: |
Enthalten in: Dynamic patterns of open review process - Zhao, Zhi-Dan ELSEVIER, 2021, an international journal sponsored by the American Carbon Society, Amsterdam [u.a.] |
|---|---|
| Übergeordnetes Werk: |
volume:116 ; year:2017 ; pages:120-127 ; extent:8 |
| Links: |
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| DOI / URN: |
10.1016/j.carbon.2017.01.099 |
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| Katalog-ID: |
ELV020520751 |
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| 520 | |a Molecular dynamics simulations were employed to investigate water desalination through functionalized nanoporous graphene membranes. Six graphene membranes were considered in which the carbon atoms of the pores were terminated by hydrogen or hydroxyl functional groups. The results demonstrate that water desalination occurs under external pressure and water flux permeating the membranes scales linearly with external pressure and pore diameter. The hierarchy of water flux through the functionalized graphene membranes was explained by potential of mean force. The salt rejection from smallest pore was 100% and decreases as pore diameter increases. Both Na+ and Cl− ions permeate through membrane with the largest pore, and the selectivity of the ions permeating exhibits a significant correlation with functional group. The designed graphene membrane shows excellent performance in terms of both salt rejection and water transport. Ultrahigh water permeance of 785.6 L per m2·h·bar obtained is two or three orders of magnitude higher than current commercially available reverse osmosis (RO) and nanofiltration membranes. This simulation study provides a microscopic insight into water desalination in various functionalized graphene membranes and reveals governing factor for water flux and also suggests a potential candidate as a RO membrane. | ||
| 520 | |a Molecular dynamics simulations were employed to investigate water desalination through functionalized nanoporous graphene membranes. Six graphene membranes were considered in which the carbon atoms of the pores were terminated by hydrogen or hydroxyl functional groups. The results demonstrate that water desalination occurs under external pressure and water flux permeating the membranes scales linearly with external pressure and pore diameter. The hierarchy of water flux through the functionalized graphene membranes was explained by potential of mean force. The salt rejection from smallest pore was 100% and decreases as pore diameter increases. Both Na+ and Cl− ions permeate through membrane with the largest pore, and the selectivity of the ions permeating exhibits a significant correlation with functional group. The designed graphene membrane shows excellent performance in terms of both salt rejection and water transport. Ultrahigh water permeance of 785.6 L per m2·h·bar obtained is two or three orders of magnitude higher than current commercially available reverse osmosis (RO) and nanofiltration membranes. This simulation study provides a microscopic insight into water desalination in various functionalized graphene membranes and reveals governing factor for water flux and also suggests a potential candidate as a RO membrane. | ||
| 700 | 1 | |a He, Zhongjin |4 oth | |
| 700 | 1 | |a Gupta, Krishna M. |4 oth | |
| 700 | 1 | |a Shi, Qi |4 oth | |
| 700 | 1 | |a Lu, Ruifeng |4 oth | |
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10.1016/j.carbon.2017.01.099 doi GBV00000000000368.pica (DE-627)ELV020520751 (ELSEVIER)S0008-6223(17)30104-5 DE-627 ger DE-627 rakwb eng 500 VZ 33.25 bkl 31.00 bkl Wang, Yunhui verfasserin aut Molecular dynamics study on water desalination through functionalized nanoporous graphene 2017transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Molecular dynamics simulations were employed to investigate water desalination through functionalized nanoporous graphene membranes. Six graphene membranes were considered in which the carbon atoms of the pores were terminated by hydrogen or hydroxyl functional groups. The results demonstrate that water desalination occurs under external pressure and water flux permeating the membranes scales linearly with external pressure and pore diameter. The hierarchy of water flux through the functionalized graphene membranes was explained by potential of mean force. The salt rejection from smallest pore was 100% and decreases as pore diameter increases. Both Na+ and Cl− ions permeate through membrane with the largest pore, and the selectivity of the ions permeating exhibits a significant correlation with functional group. The designed graphene membrane shows excellent performance in terms of both salt rejection and water transport. Ultrahigh water permeance of 785.6 L per m2·h·bar obtained is two or three orders of magnitude higher than current commercially available reverse osmosis (RO) and nanofiltration membranes. This simulation study provides a microscopic insight into water desalination in various functionalized graphene membranes and reveals governing factor for water flux and also suggests a potential candidate as a RO membrane. Molecular dynamics simulations were employed to investigate water desalination through functionalized nanoporous graphene membranes. Six graphene membranes were considered in which the carbon atoms of the pores were terminated by hydrogen or hydroxyl functional groups. The results demonstrate that water desalination occurs under external pressure and water flux permeating the membranes scales linearly with external pressure and pore diameter. The hierarchy of water flux through the functionalized graphene membranes was explained by potential of mean force. The salt rejection from smallest pore was 100% and decreases as pore diameter increases. Both Na+ and Cl− ions permeate through membrane with the largest pore, and the selectivity of the ions permeating exhibits a significant correlation with functional group. The designed graphene membrane shows excellent performance in terms of both salt rejection and water transport. Ultrahigh water permeance of 785.6 L per m2·h·bar obtained is two or three orders of magnitude higher than current commercially available reverse osmosis (RO) and nanofiltration membranes. This simulation study provides a microscopic insight into water desalination in various functionalized graphene membranes and reveals governing factor for water flux and also suggests a potential candidate as a RO membrane. He, Zhongjin oth Gupta, Krishna M. oth Shi, Qi oth Lu, Ruifeng oth Enthalten in Elsevier Science Zhao, Zhi-Dan ELSEVIER Dynamic patterns of open review process 2021 an international journal sponsored by the American Carbon Society Amsterdam [u.a.] (DE-627)ELV006580718 volume:116 year:2017 pages:120-127 extent:8 https://doi.org/10.1016/j.carbon.2017.01.099 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OPC-MAT 33.25 Thermodynamik statistische Physik VZ 31.00 Mathematik: Allgemeines VZ AR 116 2017 120-127 8 |
| spelling |
10.1016/j.carbon.2017.01.099 doi GBV00000000000368.pica (DE-627)ELV020520751 (ELSEVIER)S0008-6223(17)30104-5 DE-627 ger DE-627 rakwb eng 500 VZ 33.25 bkl 31.00 bkl Wang, Yunhui verfasserin aut Molecular dynamics study on water desalination through functionalized nanoporous graphene 2017transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Molecular dynamics simulations were employed to investigate water desalination through functionalized nanoporous graphene membranes. Six graphene membranes were considered in which the carbon atoms of the pores were terminated by hydrogen or hydroxyl functional groups. The results demonstrate that water desalination occurs under external pressure and water flux permeating the membranes scales linearly with external pressure and pore diameter. The hierarchy of water flux through the functionalized graphene membranes was explained by potential of mean force. The salt rejection from smallest pore was 100% and decreases as pore diameter increases. Both Na+ and Cl− ions permeate through membrane with the largest pore, and the selectivity of the ions permeating exhibits a significant correlation with functional group. The designed graphene membrane shows excellent performance in terms of both salt rejection and water transport. Ultrahigh water permeance of 785.6 L per m2·h·bar obtained is two or three orders of magnitude higher than current commercially available reverse osmosis (RO) and nanofiltration membranes. This simulation study provides a microscopic insight into water desalination in various functionalized graphene membranes and reveals governing factor for water flux and also suggests a potential candidate as a RO membrane. Molecular dynamics simulations were employed to investigate water desalination through functionalized nanoporous graphene membranes. Six graphene membranes were considered in which the carbon atoms of the pores were terminated by hydrogen or hydroxyl functional groups. The results demonstrate that water desalination occurs under external pressure and water flux permeating the membranes scales linearly with external pressure and pore diameter. The hierarchy of water flux through the functionalized graphene membranes was explained by potential of mean force. The salt rejection from smallest pore was 100% and decreases as pore diameter increases. Both Na+ and Cl− ions permeate through membrane with the largest pore, and the selectivity of the ions permeating exhibits a significant correlation with functional group. The designed graphene membrane shows excellent performance in terms of both salt rejection and water transport. Ultrahigh water permeance of 785.6 L per m2·h·bar obtained is two or three orders of magnitude higher than current commercially available reverse osmosis (RO) and nanofiltration membranes. This simulation study provides a microscopic insight into water desalination in various functionalized graphene membranes and reveals governing factor for water flux and also suggests a potential candidate as a RO membrane. He, Zhongjin oth Gupta, Krishna M. oth Shi, Qi oth Lu, Ruifeng oth Enthalten in Elsevier Science Zhao, Zhi-Dan ELSEVIER Dynamic patterns of open review process 2021 an international journal sponsored by the American Carbon Society Amsterdam [u.a.] (DE-627)ELV006580718 volume:116 year:2017 pages:120-127 extent:8 https://doi.org/10.1016/j.carbon.2017.01.099 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OPC-MAT 33.25 Thermodynamik statistische Physik VZ 31.00 Mathematik: Allgemeines VZ AR 116 2017 120-127 8 |
| allfields_unstemmed |
10.1016/j.carbon.2017.01.099 doi GBV00000000000368.pica (DE-627)ELV020520751 (ELSEVIER)S0008-6223(17)30104-5 DE-627 ger DE-627 rakwb eng 500 VZ 33.25 bkl 31.00 bkl Wang, Yunhui verfasserin aut Molecular dynamics study on water desalination through functionalized nanoporous graphene 2017transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Molecular dynamics simulations were employed to investigate water desalination through functionalized nanoporous graphene membranes. Six graphene membranes were considered in which the carbon atoms of the pores were terminated by hydrogen or hydroxyl functional groups. The results demonstrate that water desalination occurs under external pressure and water flux permeating the membranes scales linearly with external pressure and pore diameter. The hierarchy of water flux through the functionalized graphene membranes was explained by potential of mean force. The salt rejection from smallest pore was 100% and decreases as pore diameter increases. Both Na+ and Cl− ions permeate through membrane with the largest pore, and the selectivity of the ions permeating exhibits a significant correlation with functional group. The designed graphene membrane shows excellent performance in terms of both salt rejection and water transport. Ultrahigh water permeance of 785.6 L per m2·h·bar obtained is two or three orders of magnitude higher than current commercially available reverse osmosis (RO) and nanofiltration membranes. This simulation study provides a microscopic insight into water desalination in various functionalized graphene membranes and reveals governing factor for water flux and also suggests a potential candidate as a RO membrane. Molecular dynamics simulations were employed to investigate water desalination through functionalized nanoporous graphene membranes. Six graphene membranes were considered in which the carbon atoms of the pores were terminated by hydrogen or hydroxyl functional groups. The results demonstrate that water desalination occurs under external pressure and water flux permeating the membranes scales linearly with external pressure and pore diameter. The hierarchy of water flux through the functionalized graphene membranes was explained by potential of mean force. The salt rejection from smallest pore was 100% and decreases as pore diameter increases. Both Na+ and Cl− ions permeate through membrane with the largest pore, and the selectivity of the ions permeating exhibits a significant correlation with functional group. The designed graphene membrane shows excellent performance in terms of both salt rejection and water transport. Ultrahigh water permeance of 785.6 L per m2·h·bar obtained is two or three orders of magnitude higher than current commercially available reverse osmosis (RO) and nanofiltration membranes. This simulation study provides a microscopic insight into water desalination in various functionalized graphene membranes and reveals governing factor for water flux and also suggests a potential candidate as a RO membrane. He, Zhongjin oth Gupta, Krishna M. oth Shi, Qi oth Lu, Ruifeng oth Enthalten in Elsevier Science Zhao, Zhi-Dan ELSEVIER Dynamic patterns of open review process 2021 an international journal sponsored by the American Carbon Society Amsterdam [u.a.] (DE-627)ELV006580718 volume:116 year:2017 pages:120-127 extent:8 https://doi.org/10.1016/j.carbon.2017.01.099 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OPC-MAT 33.25 Thermodynamik statistische Physik VZ 31.00 Mathematik: Allgemeines VZ AR 116 2017 120-127 8 |
| allfieldsGer |
10.1016/j.carbon.2017.01.099 doi GBV00000000000368.pica (DE-627)ELV020520751 (ELSEVIER)S0008-6223(17)30104-5 DE-627 ger DE-627 rakwb eng 500 VZ 33.25 bkl 31.00 bkl Wang, Yunhui verfasserin aut Molecular dynamics study on water desalination through functionalized nanoporous graphene 2017transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Molecular dynamics simulations were employed to investigate water desalination through functionalized nanoporous graphene membranes. Six graphene membranes were considered in which the carbon atoms of the pores were terminated by hydrogen or hydroxyl functional groups. The results demonstrate that water desalination occurs under external pressure and water flux permeating the membranes scales linearly with external pressure and pore diameter. The hierarchy of water flux through the functionalized graphene membranes was explained by potential of mean force. The salt rejection from smallest pore was 100% and decreases as pore diameter increases. Both Na+ and Cl− ions permeate through membrane with the largest pore, and the selectivity of the ions permeating exhibits a significant correlation with functional group. The designed graphene membrane shows excellent performance in terms of both salt rejection and water transport. Ultrahigh water permeance of 785.6 L per m2·h·bar obtained is two or three orders of magnitude higher than current commercially available reverse osmosis (RO) and nanofiltration membranes. This simulation study provides a microscopic insight into water desalination in various functionalized graphene membranes and reveals governing factor for water flux and also suggests a potential candidate as a RO membrane. Molecular dynamics simulations were employed to investigate water desalination through functionalized nanoporous graphene membranes. Six graphene membranes were considered in which the carbon atoms of the pores were terminated by hydrogen or hydroxyl functional groups. The results demonstrate that water desalination occurs under external pressure and water flux permeating the membranes scales linearly with external pressure and pore diameter. The hierarchy of water flux through the functionalized graphene membranes was explained by potential of mean force. The salt rejection from smallest pore was 100% and decreases as pore diameter increases. Both Na+ and Cl− ions permeate through membrane with the largest pore, and the selectivity of the ions permeating exhibits a significant correlation with functional group. The designed graphene membrane shows excellent performance in terms of both salt rejection and water transport. Ultrahigh water permeance of 785.6 L per m2·h·bar obtained is two or three orders of magnitude higher than current commercially available reverse osmosis (RO) and nanofiltration membranes. This simulation study provides a microscopic insight into water desalination in various functionalized graphene membranes and reveals governing factor for water flux and also suggests a potential candidate as a RO membrane. He, Zhongjin oth Gupta, Krishna M. oth Shi, Qi oth Lu, Ruifeng oth Enthalten in Elsevier Science Zhao, Zhi-Dan ELSEVIER Dynamic patterns of open review process 2021 an international journal sponsored by the American Carbon Society Amsterdam [u.a.] (DE-627)ELV006580718 volume:116 year:2017 pages:120-127 extent:8 https://doi.org/10.1016/j.carbon.2017.01.099 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OPC-MAT 33.25 Thermodynamik statistische Physik VZ 31.00 Mathematik: Allgemeines VZ AR 116 2017 120-127 8 |
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10.1016/j.carbon.2017.01.099 doi GBV00000000000368.pica (DE-627)ELV020520751 (ELSEVIER)S0008-6223(17)30104-5 DE-627 ger DE-627 rakwb eng 500 VZ 33.25 bkl 31.00 bkl Wang, Yunhui verfasserin aut Molecular dynamics study on water desalination through functionalized nanoporous graphene 2017transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Molecular dynamics simulations were employed to investigate water desalination through functionalized nanoporous graphene membranes. Six graphene membranes were considered in which the carbon atoms of the pores were terminated by hydrogen or hydroxyl functional groups. The results demonstrate that water desalination occurs under external pressure and water flux permeating the membranes scales linearly with external pressure and pore diameter. The hierarchy of water flux through the functionalized graphene membranes was explained by potential of mean force. The salt rejection from smallest pore was 100% and decreases as pore diameter increases. Both Na+ and Cl− ions permeate through membrane with the largest pore, and the selectivity of the ions permeating exhibits a significant correlation with functional group. The designed graphene membrane shows excellent performance in terms of both salt rejection and water transport. Ultrahigh water permeance of 785.6 L per m2·h·bar obtained is two or three orders of magnitude higher than current commercially available reverse osmosis (RO) and nanofiltration membranes. This simulation study provides a microscopic insight into water desalination in various functionalized graphene membranes and reveals governing factor for water flux and also suggests a potential candidate as a RO membrane. Molecular dynamics simulations were employed to investigate water desalination through functionalized nanoporous graphene membranes. Six graphene membranes were considered in which the carbon atoms of the pores were terminated by hydrogen or hydroxyl functional groups. The results demonstrate that water desalination occurs under external pressure and water flux permeating the membranes scales linearly with external pressure and pore diameter. The hierarchy of water flux through the functionalized graphene membranes was explained by potential of mean force. The salt rejection from smallest pore was 100% and decreases as pore diameter increases. Both Na+ and Cl− ions permeate through membrane with the largest pore, and the selectivity of the ions permeating exhibits a significant correlation with functional group. The designed graphene membrane shows excellent performance in terms of both salt rejection and water transport. Ultrahigh water permeance of 785.6 L per m2·h·bar obtained is two or three orders of magnitude higher than current commercially available reverse osmosis (RO) and nanofiltration membranes. This simulation study provides a microscopic insight into water desalination in various functionalized graphene membranes and reveals governing factor for water flux and also suggests a potential candidate as a RO membrane. He, Zhongjin oth Gupta, Krishna M. oth Shi, Qi oth Lu, Ruifeng oth Enthalten in Elsevier Science Zhao, Zhi-Dan ELSEVIER Dynamic patterns of open review process 2021 an international journal sponsored by the American Carbon Society Amsterdam [u.a.] (DE-627)ELV006580718 volume:116 year:2017 pages:120-127 extent:8 https://doi.org/10.1016/j.carbon.2017.01.099 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OPC-MAT 33.25 Thermodynamik statistische Physik VZ 31.00 Mathematik: Allgemeines VZ AR 116 2017 120-127 8 |
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Six graphene membranes were considered in which the carbon atoms of the pores were terminated by hydrogen or hydroxyl functional groups. The results demonstrate that water desalination occurs under external pressure and water flux permeating the membranes scales linearly with external pressure and pore diameter. The hierarchy of water flux through the functionalized graphene membranes was explained by potential of mean force. The salt rejection from smallest pore was 100% and decreases as pore diameter increases. Both Na+ and Cl− ions permeate through membrane with the largest pore, and the selectivity of the ions permeating exhibits a significant correlation with functional group. The designed graphene membrane shows excellent performance in terms of both salt rejection and water transport. Ultrahigh water permeance of 785.6 L per m2·h·bar obtained is two or three orders of magnitude higher than current commercially available reverse osmosis (RO) and nanofiltration membranes. 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Molecular dynamics simulations were employed to investigate water desalination through functionalized nanoporous graphene membranes. Six graphene membranes were considered in which the carbon atoms of the pores were terminated by hydrogen or hydroxyl functional groups. The results demonstrate that water desalination occurs under external pressure and water flux permeating the membranes scales linearly with external pressure and pore diameter. The hierarchy of water flux through the functionalized graphene membranes was explained by potential of mean force. The salt rejection from smallest pore was 100% and decreases as pore diameter increases. Both Na+ and Cl− ions permeate through membrane with the largest pore, and the selectivity of the ions permeating exhibits a significant correlation with functional group. The designed graphene membrane shows excellent performance in terms of both salt rejection and water transport. Ultrahigh water permeance of 785.6 L per m2·h·bar obtained is two or three orders of magnitude higher than current commercially available reverse osmosis (RO) and nanofiltration membranes. This simulation study provides a microscopic insight into water desalination in various functionalized graphene membranes and reveals governing factor for water flux and also suggests a potential candidate as a RO membrane. |
| abstractGer |
Molecular dynamics simulations were employed to investigate water desalination through functionalized nanoporous graphene membranes. Six graphene membranes were considered in which the carbon atoms of the pores were terminated by hydrogen or hydroxyl functional groups. The results demonstrate that water desalination occurs under external pressure and water flux permeating the membranes scales linearly with external pressure and pore diameter. The hierarchy of water flux through the functionalized graphene membranes was explained by potential of mean force. The salt rejection from smallest pore was 100% and decreases as pore diameter increases. Both Na+ and Cl− ions permeate through membrane with the largest pore, and the selectivity of the ions permeating exhibits a significant correlation with functional group. The designed graphene membrane shows excellent performance in terms of both salt rejection and water transport. Ultrahigh water permeance of 785.6 L per m2·h·bar obtained is two or three orders of magnitude higher than current commercially available reverse osmosis (RO) and nanofiltration membranes. This simulation study provides a microscopic insight into water desalination in various functionalized graphene membranes and reveals governing factor for water flux and also suggests a potential candidate as a RO membrane. |
| abstract_unstemmed |
Molecular dynamics simulations were employed to investigate water desalination through functionalized nanoporous graphene membranes. Six graphene membranes were considered in which the carbon atoms of the pores were terminated by hydrogen or hydroxyl functional groups. The results demonstrate that water desalination occurs under external pressure and water flux permeating the membranes scales linearly with external pressure and pore diameter. The hierarchy of water flux through the functionalized graphene membranes was explained by potential of mean force. The salt rejection from smallest pore was 100% and decreases as pore diameter increases. Both Na+ and Cl− ions permeate through membrane with the largest pore, and the selectivity of the ions permeating exhibits a significant correlation with functional group. The designed graphene membrane shows excellent performance in terms of both salt rejection and water transport. Ultrahigh water permeance of 785.6 L per m2·h·bar obtained is two or three orders of magnitude higher than current commercially available reverse osmosis (RO) and nanofiltration membranes. This simulation study provides a microscopic insight into water desalination in various functionalized graphene membranes and reveals governing factor for water flux and also suggests a potential candidate as a RO membrane. |
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