An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids
A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In this study, an ionic fragment contribution COSMO (IFC-COSMO) method is developed to predict the σ-profiles, V COSMO and A COSMO of ILs which...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Tu, Wenhui [verfasserIn] |
|---|
| Format: |
E-Artikel |
|---|---|
| Sprache: |
Englisch |
| Erschienen: |
2019transfer abstract |
|---|
| Umfang: |
11 |
|---|
| Übergeordnetes Werk: |
Enthalten in: Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects - Moreno-Cabezali, Belen Maria ELSEVIER, 2020, an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids, New York, NY [u.a.] |
|---|---|
| Übergeordnetes Werk: |
volume:282 ; year:2019 ; day:15 ; month:05 ; pages:292-302 ; extent:11 |
| Links: |
|---|
| DOI / URN: |
10.1016/j.molliq.2019.03.004 |
|---|
| Katalog-ID: |
ELV046297286 |
|---|
| LEADER | 01000caa a22002652 4500 | ||
|---|---|---|---|
| 001 | ELV046297286 | ||
| 003 | DE-627 | ||
| 005 | 20230626013442.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 191021s2019 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1016/j.molliq.2019.03.004 |2 doi | |
| 028 | 5 | 2 | |a GBV00000000000571.pica |
| 035 | |a (DE-627)ELV046297286 | ||
| 035 | |a (ELSEVIER)S0167-7322(18)35345-5 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 082 | 0 | 4 | |a 004 |q VZ |
| 084 | |a 85.35 |2 bkl | ||
| 084 | |a 54.80 |2 bkl | ||
| 100 | 1 | |a Tu, Wenhui |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids |
| 264 | 1 | |c 2019transfer abstract | |
| 300 | |a 11 | ||
| 336 | |a nicht spezifiziert |b zzz |2 rdacontent | ||
| 337 | |a nicht spezifiziert |b z |2 rdamedia | ||
| 338 | |a nicht spezifiziert |b zu |2 rdacarrier | ||
| 520 | |a A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In this study, an ionic fragment contribution COSMO (IFC-COSMO) method is developed to predict the σ-profiles, V COSMO and A COSMO of ILs which are the basic parameters to calculate thermodynamic properties. In the IFC-COSMO method, the increments of σ-profiles, V COSMO and A COSMO of fragments are obtained through regressing the σ-profiles, V COSMO and A COSMO of cations and anions calculated by quantum chemistry COSMO (QC-COSMO) method. Based on the obtained increments of σ-profiles, V COSMO and A COSOM of fragments, the σ-profiles, V COSMO and A COSMO of ILs are calculated by linear summation. The results show that the predicted σ-profiles of ILs from the IFC-COSMO method are consistent with those from the QC-COSMO method in overall, and the predicted V COSMO and A COSMO agree well with those from the QC-COSMO method showing a low average absolute relative deviation (AARD) of 0.41% and 1.33%, respectively. Afterwards, the equilibrium pressures of binary IL-containing systems are calculated based on the results from IFC-COSMO method. Compared with experimental data, the accuracies of IFC-COSMO and QC-COSMO methods to predict equilibrium pressures are comparable, but the computational cost is much less using IFC-COSMO method due to its independence on the quantum chemistry. Thus, the proposed IFC-COSMO method is an effective method to calculate σ-profiles, V COSMO and A COSMO of ILs, then to predict the vapor-liquid phase equilibrium of systems containing ILs. | ||
| 520 | |a A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In this study, an ionic fragment contribution COSMO (IFC-COSMO) method is developed to predict the σ-profiles, V COSMO and A COSMO of ILs which are the basic parameters to calculate thermodynamic properties. In the IFC-COSMO method, the increments of σ-profiles, V COSMO and A COSMO of fragments are obtained through regressing the σ-profiles, V COSMO and A COSMO of cations and anions calculated by quantum chemistry COSMO (QC-COSMO) method. Based on the obtained increments of σ-profiles, V COSMO and A COSOM of fragments, the σ-profiles, V COSMO and A COSMO of ILs are calculated by linear summation. The results show that the predicted σ-profiles of ILs from the IFC-COSMO method are consistent with those from the QC-COSMO method in overall, and the predicted V COSMO and A COSMO agree well with those from the QC-COSMO method showing a low average absolute relative deviation (AARD) of 0.41% and 1.33%, respectively. Afterwards, the equilibrium pressures of binary IL-containing systems are calculated based on the results from IFC-COSMO method. Compared with experimental data, the accuracies of IFC-COSMO and QC-COSMO methods to predict equilibrium pressures are comparable, but the computational cost is much less using IFC-COSMO method due to its independence on the quantum chemistry. Thus, the proposed IFC-COSMO method is an effective method to calculate σ-profiles, V COSMO and A COSMO of ILs, then to predict the vapor-liquid phase equilibrium of systems containing ILs. | ||
| 700 | 1 | |a Bai, Lu |4 oth | |
| 700 | 1 | |a Zeng, Shaojuan |4 oth | |
| 700 | 1 | |a Gao, Hongshuai |4 oth | |
| 700 | 1 | |a Zhang, Suojiang |4 oth | |
| 700 | 1 | |a Zhang, Xiangping |4 oth | |
| 773 | 0 | 8 | |i Enthalten in |n Elsevier |a Moreno-Cabezali, Belen Maria ELSEVIER |t Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects |d 2020 |d an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids |g New York, NY [u.a.] |w (DE-627)ELV004280490 |
| 773 | 1 | 8 | |g volume:282 |g year:2019 |g day:15 |g month:05 |g pages:292-302 |g extent:11 |
| 856 | 4 | 0 | |u https://doi.org/10.1016/j.molliq.2019.03.004 |3 Volltext |
| 912 | |a GBV_USEFLAG_U | ||
| 912 | |a GBV_ELV | ||
| 912 | |a SYSFLAG_U | ||
| 936 | b | k | |a 85.35 |j Fertigung |q VZ |
| 936 | b | k | |a 54.80 |j Angewandte Informatik |q VZ |
| 951 | |a AR | ||
| 952 | |d 282 |j 2019 |b 15 |c 0515 |h 292-302 |g 11 | ||
| author_variant |
w t wt |
|---|---|
| matchkey_str |
tuwenhuibailuzengshaojuangaohongshuaizha:2019----:noifamnsotiuinommtotpeithsraehrees |
| hierarchy_sort_str |
2019transfer abstract |
| bklnumber |
85.35 54.80 |
| publishDate |
2019 |
| allfields |
10.1016/j.molliq.2019.03.004 doi GBV00000000000571.pica (DE-627)ELV046297286 (ELSEVIER)S0167-7322(18)35345-5 DE-627 ger DE-627 rakwb eng 004 VZ 85.35 bkl 54.80 bkl Tu, Wenhui verfasserin aut An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids 2019transfer abstract 11 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In this study, an ionic fragment contribution COSMO (IFC-COSMO) method is developed to predict the σ-profiles, V COSMO and A COSMO of ILs which are the basic parameters to calculate thermodynamic properties. In the IFC-COSMO method, the increments of σ-profiles, V COSMO and A COSMO of fragments are obtained through regressing the σ-profiles, V COSMO and A COSMO of cations and anions calculated by quantum chemistry COSMO (QC-COSMO) method. Based on the obtained increments of σ-profiles, V COSMO and A COSOM of fragments, the σ-profiles, V COSMO and A COSMO of ILs are calculated by linear summation. The results show that the predicted σ-profiles of ILs from the IFC-COSMO method are consistent with those from the QC-COSMO method in overall, and the predicted V COSMO and A COSMO agree well with those from the QC-COSMO method showing a low average absolute relative deviation (AARD) of 0.41% and 1.33%, respectively. Afterwards, the equilibrium pressures of binary IL-containing systems are calculated based on the results from IFC-COSMO method. Compared with experimental data, the accuracies of IFC-COSMO and QC-COSMO methods to predict equilibrium pressures are comparable, but the computational cost is much less using IFC-COSMO method due to its independence on the quantum chemistry. Thus, the proposed IFC-COSMO method is an effective method to calculate σ-profiles, V COSMO and A COSMO of ILs, then to predict the vapor-liquid phase equilibrium of systems containing ILs. A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In this study, an ionic fragment contribution COSMO (IFC-COSMO) method is developed to predict the σ-profiles, V COSMO and A COSMO of ILs which are the basic parameters to calculate thermodynamic properties. In the IFC-COSMO method, the increments of σ-profiles, V COSMO and A COSMO of fragments are obtained through regressing the σ-profiles, V COSMO and A COSMO of cations and anions calculated by quantum chemistry COSMO (QC-COSMO) method. Based on the obtained increments of σ-profiles, V COSMO and A COSOM of fragments, the σ-profiles, V COSMO and A COSMO of ILs are calculated by linear summation. The results show that the predicted σ-profiles of ILs from the IFC-COSMO method are consistent with those from the QC-COSMO method in overall, and the predicted V COSMO and A COSMO agree well with those from the QC-COSMO method showing a low average absolute relative deviation (AARD) of 0.41% and 1.33%, respectively. Afterwards, the equilibrium pressures of binary IL-containing systems are calculated based on the results from IFC-COSMO method. Compared with experimental data, the accuracies of IFC-COSMO and QC-COSMO methods to predict equilibrium pressures are comparable, but the computational cost is much less using IFC-COSMO method due to its independence on the quantum chemistry. Thus, the proposed IFC-COSMO method is an effective method to calculate σ-profiles, V COSMO and A COSMO of ILs, then to predict the vapor-liquid phase equilibrium of systems containing ILs. Bai, Lu oth Zeng, Shaojuan oth Gao, Hongshuai oth Zhang, Suojiang oth Zhang, Xiangping oth Enthalten in Elsevier Moreno-Cabezali, Belen Maria ELSEVIER Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects 2020 an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids New York, NY [u.a.] (DE-627)ELV004280490 volume:282 year:2019 day:15 month:05 pages:292-302 extent:11 https://doi.org/10.1016/j.molliq.2019.03.004 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 85.35 Fertigung VZ 54.80 Angewandte Informatik VZ AR 282 2019 15 0515 292-302 11 |
| spelling |
10.1016/j.molliq.2019.03.004 doi GBV00000000000571.pica (DE-627)ELV046297286 (ELSEVIER)S0167-7322(18)35345-5 DE-627 ger DE-627 rakwb eng 004 VZ 85.35 bkl 54.80 bkl Tu, Wenhui verfasserin aut An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids 2019transfer abstract 11 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In this study, an ionic fragment contribution COSMO (IFC-COSMO) method is developed to predict the σ-profiles, V COSMO and A COSMO of ILs which are the basic parameters to calculate thermodynamic properties. In the IFC-COSMO method, the increments of σ-profiles, V COSMO and A COSMO of fragments are obtained through regressing the σ-profiles, V COSMO and A COSMO of cations and anions calculated by quantum chemistry COSMO (QC-COSMO) method. Based on the obtained increments of σ-profiles, V COSMO and A COSOM of fragments, the σ-profiles, V COSMO and A COSMO of ILs are calculated by linear summation. The results show that the predicted σ-profiles of ILs from the IFC-COSMO method are consistent with those from the QC-COSMO method in overall, and the predicted V COSMO and A COSMO agree well with those from the QC-COSMO method showing a low average absolute relative deviation (AARD) of 0.41% and 1.33%, respectively. Afterwards, the equilibrium pressures of binary IL-containing systems are calculated based on the results from IFC-COSMO method. Compared with experimental data, the accuracies of IFC-COSMO and QC-COSMO methods to predict equilibrium pressures are comparable, but the computational cost is much less using IFC-COSMO method due to its independence on the quantum chemistry. Thus, the proposed IFC-COSMO method is an effective method to calculate σ-profiles, V COSMO and A COSMO of ILs, then to predict the vapor-liquid phase equilibrium of systems containing ILs. A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In this study, an ionic fragment contribution COSMO (IFC-COSMO) method is developed to predict the σ-profiles, V COSMO and A COSMO of ILs which are the basic parameters to calculate thermodynamic properties. In the IFC-COSMO method, the increments of σ-profiles, V COSMO and A COSMO of fragments are obtained through regressing the σ-profiles, V COSMO and A COSMO of cations and anions calculated by quantum chemistry COSMO (QC-COSMO) method. Based on the obtained increments of σ-profiles, V COSMO and A COSOM of fragments, the σ-profiles, V COSMO and A COSMO of ILs are calculated by linear summation. The results show that the predicted σ-profiles of ILs from the IFC-COSMO method are consistent with those from the QC-COSMO method in overall, and the predicted V COSMO and A COSMO agree well with those from the QC-COSMO method showing a low average absolute relative deviation (AARD) of 0.41% and 1.33%, respectively. Afterwards, the equilibrium pressures of binary IL-containing systems are calculated based on the results from IFC-COSMO method. Compared with experimental data, the accuracies of IFC-COSMO and QC-COSMO methods to predict equilibrium pressures are comparable, but the computational cost is much less using IFC-COSMO method due to its independence on the quantum chemistry. Thus, the proposed IFC-COSMO method is an effective method to calculate σ-profiles, V COSMO and A COSMO of ILs, then to predict the vapor-liquid phase equilibrium of systems containing ILs. Bai, Lu oth Zeng, Shaojuan oth Gao, Hongshuai oth Zhang, Suojiang oth Zhang, Xiangping oth Enthalten in Elsevier Moreno-Cabezali, Belen Maria ELSEVIER Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects 2020 an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids New York, NY [u.a.] (DE-627)ELV004280490 volume:282 year:2019 day:15 month:05 pages:292-302 extent:11 https://doi.org/10.1016/j.molliq.2019.03.004 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 85.35 Fertigung VZ 54.80 Angewandte Informatik VZ AR 282 2019 15 0515 292-302 11 |
| allfields_unstemmed |
10.1016/j.molliq.2019.03.004 doi GBV00000000000571.pica (DE-627)ELV046297286 (ELSEVIER)S0167-7322(18)35345-5 DE-627 ger DE-627 rakwb eng 004 VZ 85.35 bkl 54.80 bkl Tu, Wenhui verfasserin aut An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids 2019transfer abstract 11 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In this study, an ionic fragment contribution COSMO (IFC-COSMO) method is developed to predict the σ-profiles, V COSMO and A COSMO of ILs which are the basic parameters to calculate thermodynamic properties. In the IFC-COSMO method, the increments of σ-profiles, V COSMO and A COSMO of fragments are obtained through regressing the σ-profiles, V COSMO and A COSMO of cations and anions calculated by quantum chemistry COSMO (QC-COSMO) method. Based on the obtained increments of σ-profiles, V COSMO and A COSOM of fragments, the σ-profiles, V COSMO and A COSMO of ILs are calculated by linear summation. The results show that the predicted σ-profiles of ILs from the IFC-COSMO method are consistent with those from the QC-COSMO method in overall, and the predicted V COSMO and A COSMO agree well with those from the QC-COSMO method showing a low average absolute relative deviation (AARD) of 0.41% and 1.33%, respectively. Afterwards, the equilibrium pressures of binary IL-containing systems are calculated based on the results from IFC-COSMO method. Compared with experimental data, the accuracies of IFC-COSMO and QC-COSMO methods to predict equilibrium pressures are comparable, but the computational cost is much less using IFC-COSMO method due to its independence on the quantum chemistry. Thus, the proposed IFC-COSMO method is an effective method to calculate σ-profiles, V COSMO and A COSMO of ILs, then to predict the vapor-liquid phase equilibrium of systems containing ILs. A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In this study, an ionic fragment contribution COSMO (IFC-COSMO) method is developed to predict the σ-profiles, V COSMO and A COSMO of ILs which are the basic parameters to calculate thermodynamic properties. In the IFC-COSMO method, the increments of σ-profiles, V COSMO and A COSMO of fragments are obtained through regressing the σ-profiles, V COSMO and A COSMO of cations and anions calculated by quantum chemistry COSMO (QC-COSMO) method. Based on the obtained increments of σ-profiles, V COSMO and A COSOM of fragments, the σ-profiles, V COSMO and A COSMO of ILs are calculated by linear summation. The results show that the predicted σ-profiles of ILs from the IFC-COSMO method are consistent with those from the QC-COSMO method in overall, and the predicted V COSMO and A COSMO agree well with those from the QC-COSMO method showing a low average absolute relative deviation (AARD) of 0.41% and 1.33%, respectively. Afterwards, the equilibrium pressures of binary IL-containing systems are calculated based on the results from IFC-COSMO method. Compared with experimental data, the accuracies of IFC-COSMO and QC-COSMO methods to predict equilibrium pressures are comparable, but the computational cost is much less using IFC-COSMO method due to its independence on the quantum chemistry. Thus, the proposed IFC-COSMO method is an effective method to calculate σ-profiles, V COSMO and A COSMO of ILs, then to predict the vapor-liquid phase equilibrium of systems containing ILs. Bai, Lu oth Zeng, Shaojuan oth Gao, Hongshuai oth Zhang, Suojiang oth Zhang, Xiangping oth Enthalten in Elsevier Moreno-Cabezali, Belen Maria ELSEVIER Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects 2020 an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids New York, NY [u.a.] (DE-627)ELV004280490 volume:282 year:2019 day:15 month:05 pages:292-302 extent:11 https://doi.org/10.1016/j.molliq.2019.03.004 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 85.35 Fertigung VZ 54.80 Angewandte Informatik VZ AR 282 2019 15 0515 292-302 11 |
| allfieldsGer |
10.1016/j.molliq.2019.03.004 doi GBV00000000000571.pica (DE-627)ELV046297286 (ELSEVIER)S0167-7322(18)35345-5 DE-627 ger DE-627 rakwb eng 004 VZ 85.35 bkl 54.80 bkl Tu, Wenhui verfasserin aut An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids 2019transfer abstract 11 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In this study, an ionic fragment contribution COSMO (IFC-COSMO) method is developed to predict the σ-profiles, V COSMO and A COSMO of ILs which are the basic parameters to calculate thermodynamic properties. In the IFC-COSMO method, the increments of σ-profiles, V COSMO and A COSMO of fragments are obtained through regressing the σ-profiles, V COSMO and A COSMO of cations and anions calculated by quantum chemistry COSMO (QC-COSMO) method. Based on the obtained increments of σ-profiles, V COSMO and A COSOM of fragments, the σ-profiles, V COSMO and A COSMO of ILs are calculated by linear summation. The results show that the predicted σ-profiles of ILs from the IFC-COSMO method are consistent with those from the QC-COSMO method in overall, and the predicted V COSMO and A COSMO agree well with those from the QC-COSMO method showing a low average absolute relative deviation (AARD) of 0.41% and 1.33%, respectively. Afterwards, the equilibrium pressures of binary IL-containing systems are calculated based on the results from IFC-COSMO method. Compared with experimental data, the accuracies of IFC-COSMO and QC-COSMO methods to predict equilibrium pressures are comparable, but the computational cost is much less using IFC-COSMO method due to its independence on the quantum chemistry. Thus, the proposed IFC-COSMO method is an effective method to calculate σ-profiles, V COSMO and A COSMO of ILs, then to predict the vapor-liquid phase equilibrium of systems containing ILs. A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In this study, an ionic fragment contribution COSMO (IFC-COSMO) method is developed to predict the σ-profiles, V COSMO and A COSMO of ILs which are the basic parameters to calculate thermodynamic properties. In the IFC-COSMO method, the increments of σ-profiles, V COSMO and A COSMO of fragments are obtained through regressing the σ-profiles, V COSMO and A COSMO of cations and anions calculated by quantum chemistry COSMO (QC-COSMO) method. Based on the obtained increments of σ-profiles, V COSMO and A COSOM of fragments, the σ-profiles, V COSMO and A COSMO of ILs are calculated by linear summation. The results show that the predicted σ-profiles of ILs from the IFC-COSMO method are consistent with those from the QC-COSMO method in overall, and the predicted V COSMO and A COSMO agree well with those from the QC-COSMO method showing a low average absolute relative deviation (AARD) of 0.41% and 1.33%, respectively. Afterwards, the equilibrium pressures of binary IL-containing systems are calculated based on the results from IFC-COSMO method. Compared with experimental data, the accuracies of IFC-COSMO and QC-COSMO methods to predict equilibrium pressures are comparable, but the computational cost is much less using IFC-COSMO method due to its independence on the quantum chemistry. Thus, the proposed IFC-COSMO method is an effective method to calculate σ-profiles, V COSMO and A COSMO of ILs, then to predict the vapor-liquid phase equilibrium of systems containing ILs. Bai, Lu oth Zeng, Shaojuan oth Gao, Hongshuai oth Zhang, Suojiang oth Zhang, Xiangping oth Enthalten in Elsevier Moreno-Cabezali, Belen Maria ELSEVIER Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects 2020 an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids New York, NY [u.a.] (DE-627)ELV004280490 volume:282 year:2019 day:15 month:05 pages:292-302 extent:11 https://doi.org/10.1016/j.molliq.2019.03.004 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 85.35 Fertigung VZ 54.80 Angewandte Informatik VZ AR 282 2019 15 0515 292-302 11 |
| allfieldsSound |
10.1016/j.molliq.2019.03.004 doi GBV00000000000571.pica (DE-627)ELV046297286 (ELSEVIER)S0167-7322(18)35345-5 DE-627 ger DE-627 rakwb eng 004 VZ 85.35 bkl 54.80 bkl Tu, Wenhui verfasserin aut An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids 2019transfer abstract 11 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In this study, an ionic fragment contribution COSMO (IFC-COSMO) method is developed to predict the σ-profiles, V COSMO and A COSMO of ILs which are the basic parameters to calculate thermodynamic properties. In the IFC-COSMO method, the increments of σ-profiles, V COSMO and A COSMO of fragments are obtained through regressing the σ-profiles, V COSMO and A COSMO of cations and anions calculated by quantum chemistry COSMO (QC-COSMO) method. Based on the obtained increments of σ-profiles, V COSMO and A COSOM of fragments, the σ-profiles, V COSMO and A COSMO of ILs are calculated by linear summation. The results show that the predicted σ-profiles of ILs from the IFC-COSMO method are consistent with those from the QC-COSMO method in overall, and the predicted V COSMO and A COSMO agree well with those from the QC-COSMO method showing a low average absolute relative deviation (AARD) of 0.41% and 1.33%, respectively. Afterwards, the equilibrium pressures of binary IL-containing systems are calculated based on the results from IFC-COSMO method. Compared with experimental data, the accuracies of IFC-COSMO and QC-COSMO methods to predict equilibrium pressures are comparable, but the computational cost is much less using IFC-COSMO method due to its independence on the quantum chemistry. Thus, the proposed IFC-COSMO method is an effective method to calculate σ-profiles, V COSMO and A COSMO of ILs, then to predict the vapor-liquid phase equilibrium of systems containing ILs. A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In this study, an ionic fragment contribution COSMO (IFC-COSMO) method is developed to predict the σ-profiles, V COSMO and A COSMO of ILs which are the basic parameters to calculate thermodynamic properties. In the IFC-COSMO method, the increments of σ-profiles, V COSMO and A COSMO of fragments are obtained through regressing the σ-profiles, V COSMO and A COSMO of cations and anions calculated by quantum chemistry COSMO (QC-COSMO) method. Based on the obtained increments of σ-profiles, V COSMO and A COSOM of fragments, the σ-profiles, V COSMO and A COSMO of ILs are calculated by linear summation. The results show that the predicted σ-profiles of ILs from the IFC-COSMO method are consistent with those from the QC-COSMO method in overall, and the predicted V COSMO and A COSMO agree well with those from the QC-COSMO method showing a low average absolute relative deviation (AARD) of 0.41% and 1.33%, respectively. Afterwards, the equilibrium pressures of binary IL-containing systems are calculated based on the results from IFC-COSMO method. Compared with experimental data, the accuracies of IFC-COSMO and QC-COSMO methods to predict equilibrium pressures are comparable, but the computational cost is much less using IFC-COSMO method due to its independence on the quantum chemistry. Thus, the proposed IFC-COSMO method is an effective method to calculate σ-profiles, V COSMO and A COSMO of ILs, then to predict the vapor-liquid phase equilibrium of systems containing ILs. Bai, Lu oth Zeng, Shaojuan oth Gao, Hongshuai oth Zhang, Suojiang oth Zhang, Xiangping oth Enthalten in Elsevier Moreno-Cabezali, Belen Maria ELSEVIER Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects 2020 an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids New York, NY [u.a.] (DE-627)ELV004280490 volume:282 year:2019 day:15 month:05 pages:292-302 extent:11 https://doi.org/10.1016/j.molliq.2019.03.004 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 85.35 Fertigung VZ 54.80 Angewandte Informatik VZ AR 282 2019 15 0515 292-302 11 |
| language |
English |
| source |
Enthalten in Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects New York, NY [u.a.] volume:282 year:2019 day:15 month:05 pages:292-302 extent:11 |
| sourceStr |
Enthalten in Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects New York, NY [u.a.] volume:282 year:2019 day:15 month:05 pages:292-302 extent:11 |
| format_phy_str_mv |
Article |
| bklname |
Fertigung Angewandte Informatik |
| institution |
findex.gbv.de |
| dewey-raw |
004 |
| isfreeaccess_bool |
false |
| container_title |
Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects |
| authorswithroles_txt_mv |
Tu, Wenhui @@aut@@ Bai, Lu @@oth@@ Zeng, Shaojuan @@oth@@ Gao, Hongshuai @@oth@@ Zhang, Suojiang @@oth@@ Zhang, Xiangping @@oth@@ |
| publishDateDaySort_date |
2019-01-15T00:00:00Z |
| hierarchy_top_id |
ELV004280490 |
| dewey-sort |
14 |
| id |
ELV046297286 |
| language_de |
englisch |
| fullrecord |
<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">ELV046297286</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230626013442.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">191021s2019 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1016/j.molliq.2019.03.004</subfield><subfield code="2">doi</subfield></datafield><datafield tag="028" ind1="5" ind2="2"><subfield code="a">GBV00000000000571.pica</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)ELV046297286</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(ELSEVIER)S0167-7322(18)35345-5</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">004</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">85.35</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">54.80</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Tu, Wenhui</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2019transfer abstract</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">11</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">zzz</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">z</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">zu</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In this study, an ionic fragment contribution COSMO (IFC-COSMO) method is developed to predict the σ-profiles, V COSMO and A COSMO of ILs which are the basic parameters to calculate thermodynamic properties. In the IFC-COSMO method, the increments of σ-profiles, V COSMO and A COSMO of fragments are obtained through regressing the σ-profiles, V COSMO and A COSMO of cations and anions calculated by quantum chemistry COSMO (QC-COSMO) method. Based on the obtained increments of σ-profiles, V COSMO and A COSOM of fragments, the σ-profiles, V COSMO and A COSMO of ILs are calculated by linear summation. The results show that the predicted σ-profiles of ILs from the IFC-COSMO method are consistent with those from the QC-COSMO method in overall, and the predicted V COSMO and A COSMO agree well with those from the QC-COSMO method showing a low average absolute relative deviation (AARD) of 0.41% and 1.33%, respectively. Afterwards, the equilibrium pressures of binary IL-containing systems are calculated based on the results from IFC-COSMO method. Compared with experimental data, the accuracies of IFC-COSMO and QC-COSMO methods to predict equilibrium pressures are comparable, but the computational cost is much less using IFC-COSMO method due to its independence on the quantum chemistry. Thus, the proposed IFC-COSMO method is an effective method to calculate σ-profiles, V COSMO and A COSMO of ILs, then to predict the vapor-liquid phase equilibrium of systems containing ILs.</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In this study, an ionic fragment contribution COSMO (IFC-COSMO) method is developed to predict the σ-profiles, V COSMO and A COSMO of ILs which are the basic parameters to calculate thermodynamic properties. In the IFC-COSMO method, the increments of σ-profiles, V COSMO and A COSMO of fragments are obtained through regressing the σ-profiles, V COSMO and A COSMO of cations and anions calculated by quantum chemistry COSMO (QC-COSMO) method. Based on the obtained increments of σ-profiles, V COSMO and A COSOM of fragments, the σ-profiles, V COSMO and A COSMO of ILs are calculated by linear summation. The results show that the predicted σ-profiles of ILs from the IFC-COSMO method are consistent with those from the QC-COSMO method in overall, and the predicted V COSMO and A COSMO agree well with those from the QC-COSMO method showing a low average absolute relative deviation (AARD) of 0.41% and 1.33%, respectively. Afterwards, the equilibrium pressures of binary IL-containing systems are calculated based on the results from IFC-COSMO method. Compared with experimental data, the accuracies of IFC-COSMO and QC-COSMO methods to predict equilibrium pressures are comparable, but the computational cost is much less using IFC-COSMO method due to its independence on the quantum chemistry. Thus, the proposed IFC-COSMO method is an effective method to calculate σ-profiles, V COSMO and A COSMO of ILs, then to predict the vapor-liquid phase equilibrium of systems containing ILs.</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Bai, Lu</subfield><subfield code="4">oth</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Zeng, Shaojuan</subfield><subfield code="4">oth</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Gao, Hongshuai</subfield><subfield code="4">oth</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Zhang, Suojiang</subfield><subfield code="4">oth</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Zhang, Xiangping</subfield><subfield code="4">oth</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="n">Elsevier</subfield><subfield code="a">Moreno-Cabezali, Belen Maria ELSEVIER</subfield><subfield code="t">Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects</subfield><subfield code="d">2020</subfield><subfield code="d">an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids</subfield><subfield code="g">New York, NY [u.a.]</subfield><subfield code="w">(DE-627)ELV004280490</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:282</subfield><subfield code="g">year:2019</subfield><subfield code="g">day:15</subfield><subfield code="g">month:05</subfield><subfield code="g">pages:292-302</subfield><subfield code="g">extent:11</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://doi.org/10.1016/j.molliq.2019.03.004</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ELV</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_U</subfield></datafield><datafield tag="936" ind1="b" ind2="k"><subfield code="a">85.35</subfield><subfield code="j">Fertigung</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="936" ind1="b" ind2="k"><subfield code="a">54.80</subfield><subfield code="j">Angewandte Informatik</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">282</subfield><subfield code="j">2019</subfield><subfield code="b">15</subfield><subfield code="c">0515</subfield><subfield code="h">292-302</subfield><subfield code="g">11</subfield></datafield></record></collection>
|
| author |
Tu, Wenhui |
| spellingShingle |
Tu, Wenhui ddc 004 bkl 85.35 bkl 54.80 An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids |
| authorStr |
Tu, Wenhui |
| ppnlink_with_tag_str_mv |
@@773@@(DE-627)ELV004280490 |
| format |
electronic Article |
| dewey-ones |
004 - Data processing & computer science |
| delete_txt_mv |
keep |
| author_role |
aut |
| collection |
elsevier |
| remote_str |
true |
| illustrated |
Not Illustrated |
| topic_title |
004 VZ 85.35 bkl 54.80 bkl An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids |
| topic |
ddc 004 bkl 85.35 bkl 54.80 |
| topic_unstemmed |
ddc 004 bkl 85.35 bkl 54.80 |
| topic_browse |
ddc 004 bkl 85.35 bkl 54.80 |
| format_facet |
Elektronische Aufsätze Aufsätze Elektronische Ressource |
| format_main_str_mv |
Text Zeitschrift/Artikel |
| carriertype_str_mv |
zu |
| author2_variant |
l b lb s z sz h g hg s z sz x z xz |
| hierarchy_parent_title |
Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects |
| hierarchy_parent_id |
ELV004280490 |
| dewey-tens |
000 - Computer science, knowledge & systems |
| hierarchy_top_title |
Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects |
| isfreeaccess_txt |
false |
| familylinks_str_mv |
(DE-627)ELV004280490 |
| title |
An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids |
| ctrlnum |
(DE-627)ELV046297286 (ELSEVIER)S0167-7322(18)35345-5 |
| title_full |
An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids |
| author_sort |
Tu, Wenhui |
| journal |
Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects |
| journalStr |
Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects |
| lang_code |
eng |
| isOA_bool |
false |
| dewey-hundreds |
000 - Computer science, information & general works |
| recordtype |
marc |
| publishDateSort |
2019 |
| contenttype_str_mv |
zzz |
| container_start_page |
292 |
| author_browse |
Tu, Wenhui |
| container_volume |
282 |
| physical |
11 |
| class |
004 VZ 85.35 bkl 54.80 bkl |
| format_se |
Elektronische Aufsätze |
| author-letter |
Tu, Wenhui |
| doi_str_mv |
10.1016/j.molliq.2019.03.004 |
| dewey-full |
004 |
| title_sort |
an ionic fragments contribution-cosmo method to predict the surface charge density profiles of ionic liquids |
| title_auth |
An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids |
| abstract |
A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In this study, an ionic fragment contribution COSMO (IFC-COSMO) method is developed to predict the σ-profiles, V COSMO and A COSMO of ILs which are the basic parameters to calculate thermodynamic properties. In the IFC-COSMO method, the increments of σ-profiles, V COSMO and A COSMO of fragments are obtained through regressing the σ-profiles, V COSMO and A COSMO of cations and anions calculated by quantum chemistry COSMO (QC-COSMO) method. Based on the obtained increments of σ-profiles, V COSMO and A COSOM of fragments, the σ-profiles, V COSMO and A COSMO of ILs are calculated by linear summation. The results show that the predicted σ-profiles of ILs from the IFC-COSMO method are consistent with those from the QC-COSMO method in overall, and the predicted V COSMO and A COSMO agree well with those from the QC-COSMO method showing a low average absolute relative deviation (AARD) of 0.41% and 1.33%, respectively. Afterwards, the equilibrium pressures of binary IL-containing systems are calculated based on the results from IFC-COSMO method. Compared with experimental data, the accuracies of IFC-COSMO and QC-COSMO methods to predict equilibrium pressures are comparable, but the computational cost is much less using IFC-COSMO method due to its independence on the quantum chemistry. Thus, the proposed IFC-COSMO method is an effective method to calculate σ-profiles, V COSMO and A COSMO of ILs, then to predict the vapor-liquid phase equilibrium of systems containing ILs. |
| abstractGer |
A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In this study, an ionic fragment contribution COSMO (IFC-COSMO) method is developed to predict the σ-profiles, V COSMO and A COSMO of ILs which are the basic parameters to calculate thermodynamic properties. In the IFC-COSMO method, the increments of σ-profiles, V COSMO and A COSMO of fragments are obtained through regressing the σ-profiles, V COSMO and A COSMO of cations and anions calculated by quantum chemistry COSMO (QC-COSMO) method. Based on the obtained increments of σ-profiles, V COSMO and A COSOM of fragments, the σ-profiles, V COSMO and A COSMO of ILs are calculated by linear summation. The results show that the predicted σ-profiles of ILs from the IFC-COSMO method are consistent with those from the QC-COSMO method in overall, and the predicted V COSMO and A COSMO agree well with those from the QC-COSMO method showing a low average absolute relative deviation (AARD) of 0.41% and 1.33%, respectively. Afterwards, the equilibrium pressures of binary IL-containing systems are calculated based on the results from IFC-COSMO method. Compared with experimental data, the accuracies of IFC-COSMO and QC-COSMO methods to predict equilibrium pressures are comparable, but the computational cost is much less using IFC-COSMO method due to its independence on the quantum chemistry. Thus, the proposed IFC-COSMO method is an effective method to calculate σ-profiles, V COSMO and A COSMO of ILs, then to predict the vapor-liquid phase equilibrium of systems containing ILs. |
| abstract_unstemmed |
A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In this study, an ionic fragment contribution COSMO (IFC-COSMO) method is developed to predict the σ-profiles, V COSMO and A COSMO of ILs which are the basic parameters to calculate thermodynamic properties. In the IFC-COSMO method, the increments of σ-profiles, V COSMO and A COSMO of fragments are obtained through regressing the σ-profiles, V COSMO and A COSMO of cations and anions calculated by quantum chemistry COSMO (QC-COSMO) method. Based on the obtained increments of σ-profiles, V COSMO and A COSOM of fragments, the σ-profiles, V COSMO and A COSMO of ILs are calculated by linear summation. The results show that the predicted σ-profiles of ILs from the IFC-COSMO method are consistent with those from the QC-COSMO method in overall, and the predicted V COSMO and A COSMO agree well with those from the QC-COSMO method showing a low average absolute relative deviation (AARD) of 0.41% and 1.33%, respectively. Afterwards, the equilibrium pressures of binary IL-containing systems are calculated based on the results from IFC-COSMO method. Compared with experimental data, the accuracies of IFC-COSMO and QC-COSMO methods to predict equilibrium pressures are comparable, but the computational cost is much less using IFC-COSMO method due to its independence on the quantum chemistry. Thus, the proposed IFC-COSMO method is an effective method to calculate σ-profiles, V COSMO and A COSMO of ILs, then to predict the vapor-liquid phase equilibrium of systems containing ILs. |
| collection_details |
GBV_USEFLAG_U GBV_ELV SYSFLAG_U |
| title_short |
An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids |
| url |
https://doi.org/10.1016/j.molliq.2019.03.004 |
| remote_bool |
true |
| author2 |
Bai, Lu Zeng, Shaojuan Gao, Hongshuai Zhang, Suojiang Zhang, Xiangping |
| author2Str |
Bai, Lu Zeng, Shaojuan Gao, Hongshuai Zhang, Suojiang Zhang, Xiangping |
| ppnlink |
ELV004280490 |
| mediatype_str_mv |
z |
| isOA_txt |
false |
| hochschulschrift_bool |
false |
| author2_role |
oth oth oth oth oth |
| doi_str |
10.1016/j.molliq.2019.03.004 |
| up_date |
2024-07-06T19:51:48.320Z |
| _version_ |
1803860582932152320 |
| fullrecord_marcxml |
<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">ELV046297286</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230626013442.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">191021s2019 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1016/j.molliq.2019.03.004</subfield><subfield code="2">doi</subfield></datafield><datafield tag="028" ind1="5" ind2="2"><subfield code="a">GBV00000000000571.pica</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)ELV046297286</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(ELSEVIER)S0167-7322(18)35345-5</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">004</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">85.35</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">54.80</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Tu, Wenhui</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2019transfer abstract</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">11</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">zzz</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">z</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">zu</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In this study, an ionic fragment contribution COSMO (IFC-COSMO) method is developed to predict the σ-profiles, V COSMO and A COSMO of ILs which are the basic parameters to calculate thermodynamic properties. In the IFC-COSMO method, the increments of σ-profiles, V COSMO and A COSMO of fragments are obtained through regressing the σ-profiles, V COSMO and A COSMO of cations and anions calculated by quantum chemistry COSMO (QC-COSMO) method. Based on the obtained increments of σ-profiles, V COSMO and A COSOM of fragments, the σ-profiles, V COSMO and A COSMO of ILs are calculated by linear summation. The results show that the predicted σ-profiles of ILs from the IFC-COSMO method are consistent with those from the QC-COSMO method in overall, and the predicted V COSMO and A COSMO agree well with those from the QC-COSMO method showing a low average absolute relative deviation (AARD) of 0.41% and 1.33%, respectively. Afterwards, the equilibrium pressures of binary IL-containing systems are calculated based on the results from IFC-COSMO method. Compared with experimental data, the accuracies of IFC-COSMO and QC-COSMO methods to predict equilibrium pressures are comparable, but the computational cost is much less using IFC-COSMO method due to its independence on the quantum chemistry. Thus, the proposed IFC-COSMO method is an effective method to calculate σ-profiles, V COSMO and A COSMO of ILs, then to predict the vapor-liquid phase equilibrium of systems containing ILs.</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In this study, an ionic fragment contribution COSMO (IFC-COSMO) method is developed to predict the σ-profiles, V COSMO and A COSMO of ILs which are the basic parameters to calculate thermodynamic properties. In the IFC-COSMO method, the increments of σ-profiles, V COSMO and A COSMO of fragments are obtained through regressing the σ-profiles, V COSMO and A COSMO of cations and anions calculated by quantum chemistry COSMO (QC-COSMO) method. Based on the obtained increments of σ-profiles, V COSMO and A COSOM of fragments, the σ-profiles, V COSMO and A COSMO of ILs are calculated by linear summation. The results show that the predicted σ-profiles of ILs from the IFC-COSMO method are consistent with those from the QC-COSMO method in overall, and the predicted V COSMO and A COSMO agree well with those from the QC-COSMO method showing a low average absolute relative deviation (AARD) of 0.41% and 1.33%, respectively. Afterwards, the equilibrium pressures of binary IL-containing systems are calculated based on the results from IFC-COSMO method. Compared with experimental data, the accuracies of IFC-COSMO and QC-COSMO methods to predict equilibrium pressures are comparable, but the computational cost is much less using IFC-COSMO method due to its independence on the quantum chemistry. Thus, the proposed IFC-COSMO method is an effective method to calculate σ-profiles, V COSMO and A COSMO of ILs, then to predict the vapor-liquid phase equilibrium of systems containing ILs.</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Bai, Lu</subfield><subfield code="4">oth</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Zeng, Shaojuan</subfield><subfield code="4">oth</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Gao, Hongshuai</subfield><subfield code="4">oth</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Zhang, Suojiang</subfield><subfield code="4">oth</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Zhang, Xiangping</subfield><subfield code="4">oth</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="n">Elsevier</subfield><subfield code="a">Moreno-Cabezali, Belen Maria ELSEVIER</subfield><subfield code="t">Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects</subfield><subfield code="d">2020</subfield><subfield code="d">an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids</subfield><subfield code="g">New York, NY [u.a.]</subfield><subfield code="w">(DE-627)ELV004280490</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:282</subfield><subfield code="g">year:2019</subfield><subfield code="g">day:15</subfield><subfield code="g">month:05</subfield><subfield code="g">pages:292-302</subfield><subfield code="g">extent:11</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://doi.org/10.1016/j.molliq.2019.03.004</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ELV</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_U</subfield></datafield><datafield tag="936" ind1="b" ind2="k"><subfield code="a">85.35</subfield><subfield code="j">Fertigung</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="936" ind1="b" ind2="k"><subfield code="a">54.80</subfield><subfield code="j">Angewandte Informatik</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">282</subfield><subfield code="j">2019</subfield><subfield code="b">15</subfield><subfield code="c">0515</subfield><subfield code="h">292-302</subfield><subfield code="g">11</subfield></datafield></record></collection>
|
| score |
7.4010057 |