Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular design framework
Abstract Direct application of bio-oil from fast pyrolysis as a fuel has remained a challenge due to its undesirable attributes such as low heating value, high viscosity, high corrosiveness and storage instability. Solvent addition is a simple method for circumventing these disadvantages to allow fu...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Chong, Jia Wen [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2021 |
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| Schlagwörter: |
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| Anmerkung: |
© Higher Education Press 2021 |
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| Übergeordnetes Werk: |
Enthalten in: Frontiers of chemical engineering in China - Beijing : Higher Education Press, 2007, 16(2021), 2 vom: 18. Juni, Seite 168-182 |
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| Übergeordnetes Werk: |
volume:16 ; year:2021 ; number:2 ; day:18 ; month:06 ; pages:168-182 |
| Links: |
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| DOI / URN: |
10.1007/s11705-021-2056-8 |
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| 520 | |a Abstract Direct application of bio-oil from fast pyrolysis as a fuel has remained a challenge due to its undesirable attributes such as low heating value, high viscosity, high corrosiveness and storage instability. Solvent addition is a simple method for circumventing these disadvantages to allow further processing and storage. In this work, computer-aided molecular design tools were developed to design optimal solvents to upgrade bio-oil whilst having low environmental impact. Firstly, target solvent requirements were translated into measurable physical properties. As different property prediction models consist different levels of structural information, molecular signature descriptor was used as a common platform to formulate the design problem. Because of the differences in the required structural information of different property prediction models, signatures of different heights were needed in formulating the design problem. Due to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecular design problem increases with the height of signatures. Thus, a multi-stage framework was developed by developing consistency rules that restrict the number of higher-order signatures. Finally, phase stability analysis was conducted to evaluate the stability of the solvent-oil blend. As a result, optimal solvents that improve the solvent-oil blend properties while displaying low environmental impact were identified. | ||
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10.1007/s11705-021-2056-8 doi (DE-627)SPR050434020 (SPR)s11705-021-2056-8-e DE-627 ger DE-627 rakwb eng Chong, Jia Wen verfasserin aut Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular design framework 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Higher Education Press 2021 Abstract Direct application of bio-oil from fast pyrolysis as a fuel has remained a challenge due to its undesirable attributes such as low heating value, high viscosity, high corrosiveness and storage instability. Solvent addition is a simple method for circumventing these disadvantages to allow further processing and storage. In this work, computer-aided molecular design tools were developed to design optimal solvents to upgrade bio-oil whilst having low environmental impact. Firstly, target solvent requirements were translated into measurable physical properties. As different property prediction models consist different levels of structural information, molecular signature descriptor was used as a common platform to formulate the design problem. Because of the differences in the required structural information of different property prediction models, signatures of different heights were needed in formulating the design problem. Due to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecular design problem increases with the height of signatures. Thus, a multi-stage framework was developed by developing consistency rules that restrict the number of higher-order signatures. Finally, phase stability analysis was conducted to evaluate the stability of the solvent-oil blend. As a result, optimal solvents that improve the solvent-oil blend properties while displaying low environmental impact were identified. computer-aided molecular design (dpeaa)DE-He213 bio-oil additives (dpeaa)DE-He213 molecular signature descriptor (dpeaa)DE-He213 Thangalazhy-Gopakumar, Suchithra aut Muthoosamy, Kasturi aut Chemmangattuvalappil, Nishanth G. aut Enthalten in Frontiers of chemical engineering in China Beijing : Higher Education Press, 2007 16(2021), 2 vom: 18. Juni, Seite 168-182 (DE-627)545787602 (DE-600)2388862-3 1673-7474 nnns volume:16 year:2021 number:2 day:18 month:06 pages:168-182 https://dx.doi.org/10.1007/s11705-021-2056-8 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER 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_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_152 GBV_ILN_161 GBV_ILN_171 GBV_ILN_187 GBV_ILN_224 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 AR 16 2021 2 18 06 168-182 |
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10.1007/s11705-021-2056-8 doi (DE-627)SPR050434020 (SPR)s11705-021-2056-8-e DE-627 ger DE-627 rakwb eng Chong, Jia Wen verfasserin aut Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular design framework 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Higher Education Press 2021 Abstract Direct application of bio-oil from fast pyrolysis as a fuel has remained a challenge due to its undesirable attributes such as low heating value, high viscosity, high corrosiveness and storage instability. Solvent addition is a simple method for circumventing these disadvantages to allow further processing and storage. In this work, computer-aided molecular design tools were developed to design optimal solvents to upgrade bio-oil whilst having low environmental impact. Firstly, target solvent requirements were translated into measurable physical properties. As different property prediction models consist different levels of structural information, molecular signature descriptor was used as a common platform to formulate the design problem. Because of the differences in the required structural information of different property prediction models, signatures of different heights were needed in formulating the design problem. Due to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecular design problem increases with the height of signatures. Thus, a multi-stage framework was developed by developing consistency rules that restrict the number of higher-order signatures. Finally, phase stability analysis was conducted to evaluate the stability of the solvent-oil blend. As a result, optimal solvents that improve the solvent-oil blend properties while displaying low environmental impact were identified. computer-aided molecular design (dpeaa)DE-He213 bio-oil additives (dpeaa)DE-He213 molecular signature descriptor (dpeaa)DE-He213 Thangalazhy-Gopakumar, Suchithra aut Muthoosamy, Kasturi aut Chemmangattuvalappil, Nishanth G. aut Enthalten in Frontiers of chemical engineering in China Beijing : Higher Education Press, 2007 16(2021), 2 vom: 18. Juni, Seite 168-182 (DE-627)545787602 (DE-600)2388862-3 1673-7474 nnns volume:16 year:2021 number:2 day:18 month:06 pages:168-182 https://dx.doi.org/10.1007/s11705-021-2056-8 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER 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_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_152 GBV_ILN_161 GBV_ILN_171 GBV_ILN_187 GBV_ILN_224 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 AR 16 2021 2 18 06 168-182 |
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10.1007/s11705-021-2056-8 doi (DE-627)SPR050434020 (SPR)s11705-021-2056-8-e DE-627 ger DE-627 rakwb eng Chong, Jia Wen verfasserin aut Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular design framework 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Higher Education Press 2021 Abstract Direct application of bio-oil from fast pyrolysis as a fuel has remained a challenge due to its undesirable attributes such as low heating value, high viscosity, high corrosiveness and storage instability. Solvent addition is a simple method for circumventing these disadvantages to allow further processing and storage. In this work, computer-aided molecular design tools were developed to design optimal solvents to upgrade bio-oil whilst having low environmental impact. Firstly, target solvent requirements were translated into measurable physical properties. As different property prediction models consist different levels of structural information, molecular signature descriptor was used as a common platform to formulate the design problem. Because of the differences in the required structural information of different property prediction models, signatures of different heights were needed in formulating the design problem. Due to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecular design problem increases with the height of signatures. Thus, a multi-stage framework was developed by developing consistency rules that restrict the number of higher-order signatures. Finally, phase stability analysis was conducted to evaluate the stability of the solvent-oil blend. As a result, optimal solvents that improve the solvent-oil blend properties while displaying low environmental impact were identified. computer-aided molecular design (dpeaa)DE-He213 bio-oil additives (dpeaa)DE-He213 molecular signature descriptor (dpeaa)DE-He213 Thangalazhy-Gopakumar, Suchithra aut Muthoosamy, Kasturi aut Chemmangattuvalappil, Nishanth G. aut Enthalten in Frontiers of chemical engineering in China Beijing : Higher Education Press, 2007 16(2021), 2 vom: 18. Juni, Seite 168-182 (DE-627)545787602 (DE-600)2388862-3 1673-7474 nnns volume:16 year:2021 number:2 day:18 month:06 pages:168-182 https://dx.doi.org/10.1007/s11705-021-2056-8 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER 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_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_152 GBV_ILN_161 GBV_ILN_171 GBV_ILN_187 GBV_ILN_224 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 AR 16 2021 2 18 06 168-182 |
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10.1007/s11705-021-2056-8 doi (DE-627)SPR050434020 (SPR)s11705-021-2056-8-e DE-627 ger DE-627 rakwb eng Chong, Jia Wen verfasserin aut Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular design framework 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Higher Education Press 2021 Abstract Direct application of bio-oil from fast pyrolysis as a fuel has remained a challenge due to its undesirable attributes such as low heating value, high viscosity, high corrosiveness and storage instability. Solvent addition is a simple method for circumventing these disadvantages to allow further processing and storage. In this work, computer-aided molecular design tools were developed to design optimal solvents to upgrade bio-oil whilst having low environmental impact. Firstly, target solvent requirements were translated into measurable physical properties. As different property prediction models consist different levels of structural information, molecular signature descriptor was used as a common platform to formulate the design problem. Because of the differences in the required structural information of different property prediction models, signatures of different heights were needed in formulating the design problem. Due to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecular design problem increases with the height of signatures. Thus, a multi-stage framework was developed by developing consistency rules that restrict the number of higher-order signatures. Finally, phase stability analysis was conducted to evaluate the stability of the solvent-oil blend. As a result, optimal solvents that improve the solvent-oil blend properties while displaying low environmental impact were identified. computer-aided molecular design (dpeaa)DE-He213 bio-oil additives (dpeaa)DE-He213 molecular signature descriptor (dpeaa)DE-He213 Thangalazhy-Gopakumar, Suchithra aut Muthoosamy, Kasturi aut Chemmangattuvalappil, Nishanth G. aut Enthalten in Frontiers of chemical engineering in China Beijing : Higher Education Press, 2007 16(2021), 2 vom: 18. Juni, Seite 168-182 (DE-627)545787602 (DE-600)2388862-3 1673-7474 nnns volume:16 year:2021 number:2 day:18 month:06 pages:168-182 https://dx.doi.org/10.1007/s11705-021-2056-8 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER 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_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_152 GBV_ILN_161 GBV_ILN_171 GBV_ILN_187 GBV_ILN_224 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 AR 16 2021 2 18 06 168-182 |
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10.1007/s11705-021-2056-8 doi (DE-627)SPR050434020 (SPR)s11705-021-2056-8-e DE-627 ger DE-627 rakwb eng Chong, Jia Wen verfasserin aut Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular design framework 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Higher Education Press 2021 Abstract Direct application of bio-oil from fast pyrolysis as a fuel has remained a challenge due to its undesirable attributes such as low heating value, high viscosity, high corrosiveness and storage instability. Solvent addition is a simple method for circumventing these disadvantages to allow further processing and storage. In this work, computer-aided molecular design tools were developed to design optimal solvents to upgrade bio-oil whilst having low environmental impact. Firstly, target solvent requirements were translated into measurable physical properties. As different property prediction models consist different levels of structural information, molecular signature descriptor was used as a common platform to formulate the design problem. Because of the differences in the required structural information of different property prediction models, signatures of different heights were needed in formulating the design problem. Due to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecular design problem increases with the height of signatures. Thus, a multi-stage framework was developed by developing consistency rules that restrict the number of higher-order signatures. Finally, phase stability analysis was conducted to evaluate the stability of the solvent-oil blend. As a result, optimal solvents that improve the solvent-oil blend properties while displaying low environmental impact were identified. computer-aided molecular design (dpeaa)DE-He213 bio-oil additives (dpeaa)DE-He213 molecular signature descriptor (dpeaa)DE-He213 Thangalazhy-Gopakumar, Suchithra aut Muthoosamy, Kasturi aut Chemmangattuvalappil, Nishanth G. aut Enthalten in Frontiers of chemical engineering in China Beijing : Higher Education Press, 2007 16(2021), 2 vom: 18. Juni, Seite 168-182 (DE-627)545787602 (DE-600)2388862-3 1673-7474 nnns volume:16 year:2021 number:2 day:18 month:06 pages:168-182 https://dx.doi.org/10.1007/s11705-021-2056-8 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER 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_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_152 GBV_ILN_161 GBV_ILN_171 GBV_ILN_187 GBV_ILN_224 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 AR 16 2021 2 18 06 168-182 |
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design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular design framework |
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Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular design framework |
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Abstract Direct application of bio-oil from fast pyrolysis as a fuel has remained a challenge due to its undesirable attributes such as low heating value, high viscosity, high corrosiveness and storage instability. Solvent addition is a simple method for circumventing these disadvantages to allow further processing and storage. In this work, computer-aided molecular design tools were developed to design optimal solvents to upgrade bio-oil whilst having low environmental impact. Firstly, target solvent requirements were translated into measurable physical properties. As different property prediction models consist different levels of structural information, molecular signature descriptor was used as a common platform to formulate the design problem. Because of the differences in the required structural information of different property prediction models, signatures of different heights were needed in formulating the design problem. Due to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecular design problem increases with the height of signatures. Thus, a multi-stage framework was developed by developing consistency rules that restrict the number of higher-order signatures. Finally, phase stability analysis was conducted to evaluate the stability of the solvent-oil blend. As a result, optimal solvents that improve the solvent-oil blend properties while displaying low environmental impact were identified. © Higher Education Press 2021 |
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Abstract Direct application of bio-oil from fast pyrolysis as a fuel has remained a challenge due to its undesirable attributes such as low heating value, high viscosity, high corrosiveness and storage instability. Solvent addition is a simple method for circumventing these disadvantages to allow further processing and storage. In this work, computer-aided molecular design tools were developed to design optimal solvents to upgrade bio-oil whilst having low environmental impact. Firstly, target solvent requirements were translated into measurable physical properties. As different property prediction models consist different levels of structural information, molecular signature descriptor was used as a common platform to formulate the design problem. Because of the differences in the required structural information of different property prediction models, signatures of different heights were needed in formulating the design problem. Due to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecular design problem increases with the height of signatures. Thus, a multi-stage framework was developed by developing consistency rules that restrict the number of higher-order signatures. Finally, phase stability analysis was conducted to evaluate the stability of the solvent-oil blend. As a result, optimal solvents that improve the solvent-oil blend properties while displaying low environmental impact were identified. © Higher Education Press 2021 |
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Abstract Direct application of bio-oil from fast pyrolysis as a fuel has remained a challenge due to its undesirable attributes such as low heating value, high viscosity, high corrosiveness and storage instability. Solvent addition is a simple method for circumventing these disadvantages to allow further processing and storage. In this work, computer-aided molecular design tools were developed to design optimal solvents to upgrade bio-oil whilst having low environmental impact. Firstly, target solvent requirements were translated into measurable physical properties. As different property prediction models consist different levels of structural information, molecular signature descriptor was used as a common platform to formulate the design problem. Because of the differences in the required structural information of different property prediction models, signatures of different heights were needed in formulating the design problem. Due to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecular design problem increases with the height of signatures. Thus, a multi-stage framework was developed by developing consistency rules that restrict the number of higher-order signatures. Finally, phase stability analysis was conducted to evaluate the stability of the solvent-oil blend. As a result, optimal solvents that improve the solvent-oil blend properties while displaying low environmental impact were identified. © Higher Education Press 2021 |
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