Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation
In this paper, the initial stage of the pyrolysis process of phenolic resin has been simulated by ReaxFF (reactive force field) molecular dynamics simulation under various temperatures (3000 K, 3250 K, and 3500 K), to study the behavior of phenolic hydroxyl groups and to investigate the correlation...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Zhong, Yuhu [verfasserIn] |
|---|
| Format: |
E-Artikel |
|---|---|
| Sprache: |
Englisch |
| Erschienen: |
2016transfer abstract |
|---|
| Schlagwörter: |
|---|
| Umfang: |
8 |
|---|
| Übergeordnetes Werk: |
Enthalten in: Patient and Graft Survival After Pre-emptive Versus Non-pre-emptive Kidney Transplantation: A Single-Center Experience From Turkey - 2013, Amsterdam [u.a.] |
|---|---|
| Übergeordnetes Werk: |
volume:125 ; year:2016 ; pages:97-104 ; extent:8 |
| Links: |
|---|
| DOI / URN: |
10.1016/j.polymdegradstab.2015.11.017 |
|---|
| Katalog-ID: |
ELV029459567 |
|---|
| LEADER | 01000caa a22002652 4500 | ||
|---|---|---|---|
| 001 | ELV029459567 | ||
| 003 | DE-627 | ||
| 005 | 20230625173724.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 180603s2016 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1016/j.polymdegradstab.2015.11.017 |2 doi | |
| 028 | 5 | 2 | |a GBVA2016002000016.pica |
| 035 | |a (DE-627)ELV029459567 | ||
| 035 | |a (ELSEVIER)S0141-3910(15)30139-7 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 082 | 0 | |a 540 |a 660 | |
| 082 | 0 | 4 | |a 540 |q DE-600 |
| 082 | 0 | 4 | |a 660 |q DE-600 |
| 082 | 0 | 4 | |a 610 |q VZ |
| 082 | 0 | 4 | |a 550 |q VZ |
| 084 | |a 38.86 |2 bkl | ||
| 084 | |a 43.50 |2 bkl | ||
| 084 | |a 58.51 |2 bkl | ||
| 100 | 1 | |a Zhong, Yuhu |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation |
| 264 | 1 | |c 2016transfer abstract | |
| 300 | |a 8 | ||
| 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 In this paper, the initial stage of the pyrolysis process of phenolic resin has been simulated by ReaxFF (reactive force field) molecular dynamics simulation under various temperatures (3000 K, 3250 K, and 3500 K), to study the behavior of phenolic hydroxyl groups and to investigate the correlation between the production of small oxygen-containing molecules (including H2O, CO and CO2) and the quantity of hydroxyl radicals at different temperatures. We observed that the highly active phenolic hydroxyl groups would be easily turned into phenoxyl radicals and hydroxyl radicals in primary evolution. And also, both the phenoxyl radicals and hydroxyl radicals had remarkable impact on the following process of pyrolysis in secondary evolution: the formation of phenoxyl radicals reduced the stability of the benzene ring and damaged backbone of phenolic resin accompanying with the release of CO molecules, while the hydroxyl radicals increased the amount of CO molecules and converted them into CO2 molecules, to reduce the char yield of resin. We found that the amounts of small oxygen-containing molecules increased with the rise in the number of phenolic hydroxyl groups or the rise in the temperature. We also found that both the two evolution modes of phenolic hydroxyl groups (I. phenolic hydroxyl groups – phenoxyl radicals – small oxygen-containing molecules; II. phenolic hydroxyl groups – hydroxyl radicals – small oxygen-containing molecules) can reduce the thermal stability of the backbone of resin. The negative effect of phenolic hydroxyl groups on the thermal stability of cured PR is valuable to the understanding of the pyrolytic process and char forming mechanism, and also the enhancement of the thermal stability of resin. | ||
| 520 | |a In this paper, the initial stage of the pyrolysis process of phenolic resin has been simulated by ReaxFF (reactive force field) molecular dynamics simulation under various temperatures (3000 K, 3250 K, and 3500 K), to study the behavior of phenolic hydroxyl groups and to investigate the correlation between the production of small oxygen-containing molecules (including H2O, CO and CO2) and the quantity of hydroxyl radicals at different temperatures. We observed that the highly active phenolic hydroxyl groups would be easily turned into phenoxyl radicals and hydroxyl radicals in primary evolution. And also, both the phenoxyl radicals and hydroxyl radicals had remarkable impact on the following process of pyrolysis in secondary evolution: the formation of phenoxyl radicals reduced the stability of the benzene ring and damaged backbone of phenolic resin accompanying with the release of CO molecules, while the hydroxyl radicals increased the amount of CO molecules and converted them into CO2 molecules, to reduce the char yield of resin. We found that the amounts of small oxygen-containing molecules increased with the rise in the number of phenolic hydroxyl groups or the rise in the temperature. We also found that both the two evolution modes of phenolic hydroxyl groups (I. phenolic hydroxyl groups – phenoxyl radicals – small oxygen-containing molecules; II. phenolic hydroxyl groups – hydroxyl radicals – small oxygen-containing molecules) can reduce the thermal stability of the backbone of resin. The negative effect of phenolic hydroxyl groups on the thermal stability of cured PR is valuable to the understanding of the pyrolytic process and char forming mechanism, and also the enhancement of the thermal stability of resin. | ||
| 650 | 7 | |a Molecular simulation |2 Elsevier | |
| 650 | 7 | |a Pyrolysis |2 Elsevier | |
| 650 | 7 | |a Phenolic hydroxyl group |2 Elsevier | |
| 650 | 7 | |a Phenolic resin |2 Elsevier | |
| 650 | 7 | |a Phenoxyl radical |2 Elsevier | |
| 650 | 7 | |a Hydroxyl radical |2 Elsevier | |
| 700 | 1 | |a Jing, Xinli |4 oth | |
| 700 | 1 | |a Wang, Shujuan |4 oth | |
| 700 | 1 | |a Jia, Qin-Xiang |4 oth | |
| 773 | 0 | 8 | |i Enthalten in |n Elsevier Science |t Patient and Graft Survival After Pre-emptive Versus Non-pre-emptive Kidney Transplantation: A Single-Center Experience From Turkey |d 2013 |g Amsterdam [u.a.] |w (DE-627)ELV016597362 |
| 773 | 1 | 8 | |g volume:125 |g year:2016 |g pages:97-104 |g extent:8 |
| 856 | 4 | 0 | |u https://doi.org/10.1016/j.polymdegradstab.2015.11.017 |3 Volltext |
| 912 | |a GBV_USEFLAG_U | ||
| 912 | |a GBV_ELV | ||
| 912 | |a SYSFLAG_U | ||
| 912 | |a SSG-OPC-GGO | ||
| 936 | b | k | |a 38.86 |j Grundwasser |q VZ |
| 936 | b | k | |a 43.50 |j Umweltbelastungen |q VZ |
| 936 | b | k | |a 58.51 |j Abwassertechnik |j Wasseraufbereitung |q VZ |
| 951 | |a AR | ||
| 952 | |d 125 |j 2016 |h 97-104 |g 8 | ||
| 953 | |2 045F |a 540 | ||
| author_variant |
y z yz |
|---|---|
| matchkey_str |
zhongyuhujingxinliwangshujuanjiaqinxiang:2016----:eairnetgtoopeoihdoygopdrnteyoyiocrdhnlceiv |
| hierarchy_sort_str |
2016transfer abstract |
| bklnumber |
38.86 43.50 58.51 |
| publishDate |
2016 |
| allfields |
10.1016/j.polymdegradstab.2015.11.017 doi GBVA2016002000016.pica (DE-627)ELV029459567 (ELSEVIER)S0141-3910(15)30139-7 DE-627 ger DE-627 rakwb eng 540 660 540 DE-600 660 DE-600 610 VZ 550 VZ 38.86 bkl 43.50 bkl 58.51 bkl Zhong, Yuhu verfasserin aut Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation 2016transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier In this paper, the initial stage of the pyrolysis process of phenolic resin has been simulated by ReaxFF (reactive force field) molecular dynamics simulation under various temperatures (3000 K, 3250 K, and 3500 K), to study the behavior of phenolic hydroxyl groups and to investigate the correlation between the production of small oxygen-containing molecules (including H2O, CO and CO2) and the quantity of hydroxyl radicals at different temperatures. We observed that the highly active phenolic hydroxyl groups would be easily turned into phenoxyl radicals and hydroxyl radicals in primary evolution. And also, both the phenoxyl radicals and hydroxyl radicals had remarkable impact on the following process of pyrolysis in secondary evolution: the formation of phenoxyl radicals reduced the stability of the benzene ring and damaged backbone of phenolic resin accompanying with the release of CO molecules, while the hydroxyl radicals increased the amount of CO molecules and converted them into CO2 molecules, to reduce the char yield of resin. We found that the amounts of small oxygen-containing molecules increased with the rise in the number of phenolic hydroxyl groups or the rise in the temperature. We also found that both the two evolution modes of phenolic hydroxyl groups (I. phenolic hydroxyl groups – phenoxyl radicals – small oxygen-containing molecules; II. phenolic hydroxyl groups – hydroxyl radicals – small oxygen-containing molecules) can reduce the thermal stability of the backbone of resin. The negative effect of phenolic hydroxyl groups on the thermal stability of cured PR is valuable to the understanding of the pyrolytic process and char forming mechanism, and also the enhancement of the thermal stability of resin. In this paper, the initial stage of the pyrolysis process of phenolic resin has been simulated by ReaxFF (reactive force field) molecular dynamics simulation under various temperatures (3000 K, 3250 K, and 3500 K), to study the behavior of phenolic hydroxyl groups and to investigate the correlation between the production of small oxygen-containing molecules (including H2O, CO and CO2) and the quantity of hydroxyl radicals at different temperatures. We observed that the highly active phenolic hydroxyl groups would be easily turned into phenoxyl radicals and hydroxyl radicals in primary evolution. And also, both the phenoxyl radicals and hydroxyl radicals had remarkable impact on the following process of pyrolysis in secondary evolution: the formation of phenoxyl radicals reduced the stability of the benzene ring and damaged backbone of phenolic resin accompanying with the release of CO molecules, while the hydroxyl radicals increased the amount of CO molecules and converted them into CO2 molecules, to reduce the char yield of resin. We found that the amounts of small oxygen-containing molecules increased with the rise in the number of phenolic hydroxyl groups or the rise in the temperature. We also found that both the two evolution modes of phenolic hydroxyl groups (I. phenolic hydroxyl groups – phenoxyl radicals – small oxygen-containing molecules; II. phenolic hydroxyl groups – hydroxyl radicals – small oxygen-containing molecules) can reduce the thermal stability of the backbone of resin. The negative effect of phenolic hydroxyl groups on the thermal stability of cured PR is valuable to the understanding of the pyrolytic process and char forming mechanism, and also the enhancement of the thermal stability of resin. Molecular simulation Elsevier Pyrolysis Elsevier Phenolic hydroxyl group Elsevier Phenolic resin Elsevier Phenoxyl radical Elsevier Hydroxyl radical Elsevier Jing, Xinli oth Wang, Shujuan oth Jia, Qin-Xiang oth Enthalten in Elsevier Science Patient and Graft Survival After Pre-emptive Versus Non-pre-emptive Kidney Transplantation: A Single-Center Experience From Turkey 2013 Amsterdam [u.a.] (DE-627)ELV016597362 volume:125 year:2016 pages:97-104 extent:8 https://doi.org/10.1016/j.polymdegradstab.2015.11.017 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OPC-GGO 38.86 Grundwasser VZ 43.50 Umweltbelastungen VZ 58.51 Abwassertechnik Wasseraufbereitung VZ AR 125 2016 97-104 8 045F 540 |
| spelling |
10.1016/j.polymdegradstab.2015.11.017 doi GBVA2016002000016.pica (DE-627)ELV029459567 (ELSEVIER)S0141-3910(15)30139-7 DE-627 ger DE-627 rakwb eng 540 660 540 DE-600 660 DE-600 610 VZ 550 VZ 38.86 bkl 43.50 bkl 58.51 bkl Zhong, Yuhu verfasserin aut Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation 2016transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier In this paper, the initial stage of the pyrolysis process of phenolic resin has been simulated by ReaxFF (reactive force field) molecular dynamics simulation under various temperatures (3000 K, 3250 K, and 3500 K), to study the behavior of phenolic hydroxyl groups and to investigate the correlation between the production of small oxygen-containing molecules (including H2O, CO and CO2) and the quantity of hydroxyl radicals at different temperatures. We observed that the highly active phenolic hydroxyl groups would be easily turned into phenoxyl radicals and hydroxyl radicals in primary evolution. And also, both the phenoxyl radicals and hydroxyl radicals had remarkable impact on the following process of pyrolysis in secondary evolution: the formation of phenoxyl radicals reduced the stability of the benzene ring and damaged backbone of phenolic resin accompanying with the release of CO molecules, while the hydroxyl radicals increased the amount of CO molecules and converted them into CO2 molecules, to reduce the char yield of resin. We found that the amounts of small oxygen-containing molecules increased with the rise in the number of phenolic hydroxyl groups or the rise in the temperature. We also found that both the two evolution modes of phenolic hydroxyl groups (I. phenolic hydroxyl groups – phenoxyl radicals – small oxygen-containing molecules; II. phenolic hydroxyl groups – hydroxyl radicals – small oxygen-containing molecules) can reduce the thermal stability of the backbone of resin. The negative effect of phenolic hydroxyl groups on the thermal stability of cured PR is valuable to the understanding of the pyrolytic process and char forming mechanism, and also the enhancement of the thermal stability of resin. In this paper, the initial stage of the pyrolysis process of phenolic resin has been simulated by ReaxFF (reactive force field) molecular dynamics simulation under various temperatures (3000 K, 3250 K, and 3500 K), to study the behavior of phenolic hydroxyl groups and to investigate the correlation between the production of small oxygen-containing molecules (including H2O, CO and CO2) and the quantity of hydroxyl radicals at different temperatures. We observed that the highly active phenolic hydroxyl groups would be easily turned into phenoxyl radicals and hydroxyl radicals in primary evolution. And also, both the phenoxyl radicals and hydroxyl radicals had remarkable impact on the following process of pyrolysis in secondary evolution: the formation of phenoxyl radicals reduced the stability of the benzene ring and damaged backbone of phenolic resin accompanying with the release of CO molecules, while the hydroxyl radicals increased the amount of CO molecules and converted them into CO2 molecules, to reduce the char yield of resin. We found that the amounts of small oxygen-containing molecules increased with the rise in the number of phenolic hydroxyl groups or the rise in the temperature. We also found that both the two evolution modes of phenolic hydroxyl groups (I. phenolic hydroxyl groups – phenoxyl radicals – small oxygen-containing molecules; II. phenolic hydroxyl groups – hydroxyl radicals – small oxygen-containing molecules) can reduce the thermal stability of the backbone of resin. The negative effect of phenolic hydroxyl groups on the thermal stability of cured PR is valuable to the understanding of the pyrolytic process and char forming mechanism, and also the enhancement of the thermal stability of resin. Molecular simulation Elsevier Pyrolysis Elsevier Phenolic hydroxyl group Elsevier Phenolic resin Elsevier Phenoxyl radical Elsevier Hydroxyl radical Elsevier Jing, Xinli oth Wang, Shujuan oth Jia, Qin-Xiang oth Enthalten in Elsevier Science Patient and Graft Survival After Pre-emptive Versus Non-pre-emptive Kidney Transplantation: A Single-Center Experience From Turkey 2013 Amsterdam [u.a.] (DE-627)ELV016597362 volume:125 year:2016 pages:97-104 extent:8 https://doi.org/10.1016/j.polymdegradstab.2015.11.017 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OPC-GGO 38.86 Grundwasser VZ 43.50 Umweltbelastungen VZ 58.51 Abwassertechnik Wasseraufbereitung VZ AR 125 2016 97-104 8 045F 540 |
| allfields_unstemmed |
10.1016/j.polymdegradstab.2015.11.017 doi GBVA2016002000016.pica (DE-627)ELV029459567 (ELSEVIER)S0141-3910(15)30139-7 DE-627 ger DE-627 rakwb eng 540 660 540 DE-600 660 DE-600 610 VZ 550 VZ 38.86 bkl 43.50 bkl 58.51 bkl Zhong, Yuhu verfasserin aut Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation 2016transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier In this paper, the initial stage of the pyrolysis process of phenolic resin has been simulated by ReaxFF (reactive force field) molecular dynamics simulation under various temperatures (3000 K, 3250 K, and 3500 K), to study the behavior of phenolic hydroxyl groups and to investigate the correlation between the production of small oxygen-containing molecules (including H2O, CO and CO2) and the quantity of hydroxyl radicals at different temperatures. We observed that the highly active phenolic hydroxyl groups would be easily turned into phenoxyl radicals and hydroxyl radicals in primary evolution. And also, both the phenoxyl radicals and hydroxyl radicals had remarkable impact on the following process of pyrolysis in secondary evolution: the formation of phenoxyl radicals reduced the stability of the benzene ring and damaged backbone of phenolic resin accompanying with the release of CO molecules, while the hydroxyl radicals increased the amount of CO molecules and converted them into CO2 molecules, to reduce the char yield of resin. We found that the amounts of small oxygen-containing molecules increased with the rise in the number of phenolic hydroxyl groups or the rise in the temperature. We also found that both the two evolution modes of phenolic hydroxyl groups (I. phenolic hydroxyl groups – phenoxyl radicals – small oxygen-containing molecules; II. phenolic hydroxyl groups – hydroxyl radicals – small oxygen-containing molecules) can reduce the thermal stability of the backbone of resin. The negative effect of phenolic hydroxyl groups on the thermal stability of cured PR is valuable to the understanding of the pyrolytic process and char forming mechanism, and also the enhancement of the thermal stability of resin. In this paper, the initial stage of the pyrolysis process of phenolic resin has been simulated by ReaxFF (reactive force field) molecular dynamics simulation under various temperatures (3000 K, 3250 K, and 3500 K), to study the behavior of phenolic hydroxyl groups and to investigate the correlation between the production of small oxygen-containing molecules (including H2O, CO and CO2) and the quantity of hydroxyl radicals at different temperatures. We observed that the highly active phenolic hydroxyl groups would be easily turned into phenoxyl radicals and hydroxyl radicals in primary evolution. And also, both the phenoxyl radicals and hydroxyl radicals had remarkable impact on the following process of pyrolysis in secondary evolution: the formation of phenoxyl radicals reduced the stability of the benzene ring and damaged backbone of phenolic resin accompanying with the release of CO molecules, while the hydroxyl radicals increased the amount of CO molecules and converted them into CO2 molecules, to reduce the char yield of resin. We found that the amounts of small oxygen-containing molecules increased with the rise in the number of phenolic hydroxyl groups or the rise in the temperature. We also found that both the two evolution modes of phenolic hydroxyl groups (I. phenolic hydroxyl groups – phenoxyl radicals – small oxygen-containing molecules; II. phenolic hydroxyl groups – hydroxyl radicals – small oxygen-containing molecules) can reduce the thermal stability of the backbone of resin. The negative effect of phenolic hydroxyl groups on the thermal stability of cured PR is valuable to the understanding of the pyrolytic process and char forming mechanism, and also the enhancement of the thermal stability of resin. Molecular simulation Elsevier Pyrolysis Elsevier Phenolic hydroxyl group Elsevier Phenolic resin Elsevier Phenoxyl radical Elsevier Hydroxyl radical Elsevier Jing, Xinli oth Wang, Shujuan oth Jia, Qin-Xiang oth Enthalten in Elsevier Science Patient and Graft Survival After Pre-emptive Versus Non-pre-emptive Kidney Transplantation: A Single-Center Experience From Turkey 2013 Amsterdam [u.a.] (DE-627)ELV016597362 volume:125 year:2016 pages:97-104 extent:8 https://doi.org/10.1016/j.polymdegradstab.2015.11.017 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OPC-GGO 38.86 Grundwasser VZ 43.50 Umweltbelastungen VZ 58.51 Abwassertechnik Wasseraufbereitung VZ AR 125 2016 97-104 8 045F 540 |
| allfieldsGer |
10.1016/j.polymdegradstab.2015.11.017 doi GBVA2016002000016.pica (DE-627)ELV029459567 (ELSEVIER)S0141-3910(15)30139-7 DE-627 ger DE-627 rakwb eng 540 660 540 DE-600 660 DE-600 610 VZ 550 VZ 38.86 bkl 43.50 bkl 58.51 bkl Zhong, Yuhu verfasserin aut Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation 2016transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier In this paper, the initial stage of the pyrolysis process of phenolic resin has been simulated by ReaxFF (reactive force field) molecular dynamics simulation under various temperatures (3000 K, 3250 K, and 3500 K), to study the behavior of phenolic hydroxyl groups and to investigate the correlation between the production of small oxygen-containing molecules (including H2O, CO and CO2) and the quantity of hydroxyl radicals at different temperatures. We observed that the highly active phenolic hydroxyl groups would be easily turned into phenoxyl radicals and hydroxyl radicals in primary evolution. And also, both the phenoxyl radicals and hydroxyl radicals had remarkable impact on the following process of pyrolysis in secondary evolution: the formation of phenoxyl radicals reduced the stability of the benzene ring and damaged backbone of phenolic resin accompanying with the release of CO molecules, while the hydroxyl radicals increased the amount of CO molecules and converted them into CO2 molecules, to reduce the char yield of resin. We found that the amounts of small oxygen-containing molecules increased with the rise in the number of phenolic hydroxyl groups or the rise in the temperature. We also found that both the two evolution modes of phenolic hydroxyl groups (I. phenolic hydroxyl groups – phenoxyl radicals – small oxygen-containing molecules; II. phenolic hydroxyl groups – hydroxyl radicals – small oxygen-containing molecules) can reduce the thermal stability of the backbone of resin. The negative effect of phenolic hydroxyl groups on the thermal stability of cured PR is valuable to the understanding of the pyrolytic process and char forming mechanism, and also the enhancement of the thermal stability of resin. In this paper, the initial stage of the pyrolysis process of phenolic resin has been simulated by ReaxFF (reactive force field) molecular dynamics simulation under various temperatures (3000 K, 3250 K, and 3500 K), to study the behavior of phenolic hydroxyl groups and to investigate the correlation between the production of small oxygen-containing molecules (including H2O, CO and CO2) and the quantity of hydroxyl radicals at different temperatures. We observed that the highly active phenolic hydroxyl groups would be easily turned into phenoxyl radicals and hydroxyl radicals in primary evolution. And also, both the phenoxyl radicals and hydroxyl radicals had remarkable impact on the following process of pyrolysis in secondary evolution: the formation of phenoxyl radicals reduced the stability of the benzene ring and damaged backbone of phenolic resin accompanying with the release of CO molecules, while the hydroxyl radicals increased the amount of CO molecules and converted them into CO2 molecules, to reduce the char yield of resin. We found that the amounts of small oxygen-containing molecules increased with the rise in the number of phenolic hydroxyl groups or the rise in the temperature. We also found that both the two evolution modes of phenolic hydroxyl groups (I. phenolic hydroxyl groups – phenoxyl radicals – small oxygen-containing molecules; II. phenolic hydroxyl groups – hydroxyl radicals – small oxygen-containing molecules) can reduce the thermal stability of the backbone of resin. The negative effect of phenolic hydroxyl groups on the thermal stability of cured PR is valuable to the understanding of the pyrolytic process and char forming mechanism, and also the enhancement of the thermal stability of resin. Molecular simulation Elsevier Pyrolysis Elsevier Phenolic hydroxyl group Elsevier Phenolic resin Elsevier Phenoxyl radical Elsevier Hydroxyl radical Elsevier Jing, Xinli oth Wang, Shujuan oth Jia, Qin-Xiang oth Enthalten in Elsevier Science Patient and Graft Survival After Pre-emptive Versus Non-pre-emptive Kidney Transplantation: A Single-Center Experience From Turkey 2013 Amsterdam [u.a.] (DE-627)ELV016597362 volume:125 year:2016 pages:97-104 extent:8 https://doi.org/10.1016/j.polymdegradstab.2015.11.017 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OPC-GGO 38.86 Grundwasser VZ 43.50 Umweltbelastungen VZ 58.51 Abwassertechnik Wasseraufbereitung VZ AR 125 2016 97-104 8 045F 540 |
| allfieldsSound |
10.1016/j.polymdegradstab.2015.11.017 doi GBVA2016002000016.pica (DE-627)ELV029459567 (ELSEVIER)S0141-3910(15)30139-7 DE-627 ger DE-627 rakwb eng 540 660 540 DE-600 660 DE-600 610 VZ 550 VZ 38.86 bkl 43.50 bkl 58.51 bkl Zhong, Yuhu verfasserin aut Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation 2016transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier In this paper, the initial stage of the pyrolysis process of phenolic resin has been simulated by ReaxFF (reactive force field) molecular dynamics simulation under various temperatures (3000 K, 3250 K, and 3500 K), to study the behavior of phenolic hydroxyl groups and to investigate the correlation between the production of small oxygen-containing molecules (including H2O, CO and CO2) and the quantity of hydroxyl radicals at different temperatures. We observed that the highly active phenolic hydroxyl groups would be easily turned into phenoxyl radicals and hydroxyl radicals in primary evolution. And also, both the phenoxyl radicals and hydroxyl radicals had remarkable impact on the following process of pyrolysis in secondary evolution: the formation of phenoxyl radicals reduced the stability of the benzene ring and damaged backbone of phenolic resin accompanying with the release of CO molecules, while the hydroxyl radicals increased the amount of CO molecules and converted them into CO2 molecules, to reduce the char yield of resin. We found that the amounts of small oxygen-containing molecules increased with the rise in the number of phenolic hydroxyl groups or the rise in the temperature. We also found that both the two evolution modes of phenolic hydroxyl groups (I. phenolic hydroxyl groups – phenoxyl radicals – small oxygen-containing molecules; II. phenolic hydroxyl groups – hydroxyl radicals – small oxygen-containing molecules) can reduce the thermal stability of the backbone of resin. The negative effect of phenolic hydroxyl groups on the thermal stability of cured PR is valuable to the understanding of the pyrolytic process and char forming mechanism, and also the enhancement of the thermal stability of resin. In this paper, the initial stage of the pyrolysis process of phenolic resin has been simulated by ReaxFF (reactive force field) molecular dynamics simulation under various temperatures (3000 K, 3250 K, and 3500 K), to study the behavior of phenolic hydroxyl groups and to investigate the correlation between the production of small oxygen-containing molecules (including H2O, CO and CO2) and the quantity of hydroxyl radicals at different temperatures. We observed that the highly active phenolic hydroxyl groups would be easily turned into phenoxyl radicals and hydroxyl radicals in primary evolution. And also, both the phenoxyl radicals and hydroxyl radicals had remarkable impact on the following process of pyrolysis in secondary evolution: the formation of phenoxyl radicals reduced the stability of the benzene ring and damaged backbone of phenolic resin accompanying with the release of CO molecules, while the hydroxyl radicals increased the amount of CO molecules and converted them into CO2 molecules, to reduce the char yield of resin. We found that the amounts of small oxygen-containing molecules increased with the rise in the number of phenolic hydroxyl groups or the rise in the temperature. We also found that both the two evolution modes of phenolic hydroxyl groups (I. phenolic hydroxyl groups – phenoxyl radicals – small oxygen-containing molecules; II. phenolic hydroxyl groups – hydroxyl radicals – small oxygen-containing molecules) can reduce the thermal stability of the backbone of resin. The negative effect of phenolic hydroxyl groups on the thermal stability of cured PR is valuable to the understanding of the pyrolytic process and char forming mechanism, and also the enhancement of the thermal stability of resin. Molecular simulation Elsevier Pyrolysis Elsevier Phenolic hydroxyl group Elsevier Phenolic resin Elsevier Phenoxyl radical Elsevier Hydroxyl radical Elsevier Jing, Xinli oth Wang, Shujuan oth Jia, Qin-Xiang oth Enthalten in Elsevier Science Patient and Graft Survival After Pre-emptive Versus Non-pre-emptive Kidney Transplantation: A Single-Center Experience From Turkey 2013 Amsterdam [u.a.] (DE-627)ELV016597362 volume:125 year:2016 pages:97-104 extent:8 https://doi.org/10.1016/j.polymdegradstab.2015.11.017 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OPC-GGO 38.86 Grundwasser VZ 43.50 Umweltbelastungen VZ 58.51 Abwassertechnik Wasseraufbereitung VZ AR 125 2016 97-104 8 045F 540 |
| language |
English |
| source |
Enthalten in Patient and Graft Survival After Pre-emptive Versus Non-pre-emptive Kidney Transplantation: A Single-Center Experience From Turkey Amsterdam [u.a.] volume:125 year:2016 pages:97-104 extent:8 |
| sourceStr |
Enthalten in Patient and Graft Survival After Pre-emptive Versus Non-pre-emptive Kidney Transplantation: A Single-Center Experience From Turkey Amsterdam [u.a.] volume:125 year:2016 pages:97-104 extent:8 |
| format_phy_str_mv |
Article |
| bklname |
Grundwasser Umweltbelastungen Abwassertechnik Wasseraufbereitung |
| institution |
findex.gbv.de |
| topic_facet |
Molecular simulation Pyrolysis Phenolic hydroxyl group Phenolic resin Phenoxyl radical Hydroxyl radical |
| dewey-raw |
540 |
| isfreeaccess_bool |
false |
| container_title |
Patient and Graft Survival After Pre-emptive Versus Non-pre-emptive Kidney Transplantation: A Single-Center Experience From Turkey |
| authorswithroles_txt_mv |
Zhong, Yuhu @@aut@@ Jing, Xinli @@oth@@ Wang, Shujuan @@oth@@ Jia, Qin-Xiang @@oth@@ |
| publishDateDaySort_date |
2016-01-01T00:00:00Z |
| hierarchy_top_id |
ELV016597362 |
| dewey-sort |
3540 |
| id |
ELV029459567 |
| 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">ELV029459567</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230625173724.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">180603s2016 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1016/j.polymdegradstab.2015.11.017</subfield><subfield code="2">doi</subfield></datafield><datafield tag="028" ind1="5" ind2="2"><subfield code="a">GBVA2016002000016.pica</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)ELV029459567</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(ELSEVIER)S0141-3910(15)30139-7</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=" "><subfield code="a">540</subfield><subfield code="a">660</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">540</subfield><subfield code="q">DE-600</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">660</subfield><subfield code="q">DE-600</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">610</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">550</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">38.86</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">43.50</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">58.51</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Zhong, Yuhu</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2016transfer abstract</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">8</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">In this paper, the initial stage of the pyrolysis process of phenolic resin has been simulated by ReaxFF (reactive force field) molecular dynamics simulation under various temperatures (3000 K, 3250 K, and 3500 K), to study the behavior of phenolic hydroxyl groups and to investigate the correlation between the production of small oxygen-containing molecules (including H2O, CO and CO2) and the quantity of hydroxyl radicals at different temperatures. We observed that the highly active phenolic hydroxyl groups would be easily turned into phenoxyl radicals and hydroxyl radicals in primary evolution. And also, both the phenoxyl radicals and hydroxyl radicals had remarkable impact on the following process of pyrolysis in secondary evolution: the formation of phenoxyl radicals reduced the stability of the benzene ring and damaged backbone of phenolic resin accompanying with the release of CO molecules, while the hydroxyl radicals increased the amount of CO molecules and converted them into CO2 molecules, to reduce the char yield of resin. We found that the amounts of small oxygen-containing molecules increased with the rise in the number of phenolic hydroxyl groups or the rise in the temperature. We also found that both the two evolution modes of phenolic hydroxyl groups (I. phenolic hydroxyl groups – phenoxyl radicals – small oxygen-containing molecules; II. phenolic hydroxyl groups – hydroxyl radicals – small oxygen-containing molecules) can reduce the thermal stability of the backbone of resin. The negative effect of phenolic hydroxyl groups on the thermal stability of cured PR is valuable to the understanding of the pyrolytic process and char forming mechanism, and also the enhancement of the thermal stability of resin.</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">In this paper, the initial stage of the pyrolysis process of phenolic resin has been simulated by ReaxFF (reactive force field) molecular dynamics simulation under various temperatures (3000 K, 3250 K, and 3500 K), to study the behavior of phenolic hydroxyl groups and to investigate the correlation between the production of small oxygen-containing molecules (including H2O, CO and CO2) and the quantity of hydroxyl radicals at different temperatures. We observed that the highly active phenolic hydroxyl groups would be easily turned into phenoxyl radicals and hydroxyl radicals in primary evolution. And also, both the phenoxyl radicals and hydroxyl radicals had remarkable impact on the following process of pyrolysis in secondary evolution: the formation of phenoxyl radicals reduced the stability of the benzene ring and damaged backbone of phenolic resin accompanying with the release of CO molecules, while the hydroxyl radicals increased the amount of CO molecules and converted them into CO2 molecules, to reduce the char yield of resin. We found that the amounts of small oxygen-containing molecules increased with the rise in the number of phenolic hydroxyl groups or the rise in the temperature. We also found that both the two evolution modes of phenolic hydroxyl groups (I. phenolic hydroxyl groups – phenoxyl radicals – small oxygen-containing molecules; II. phenolic hydroxyl groups – hydroxyl radicals – small oxygen-containing molecules) can reduce the thermal stability of the backbone of resin. The negative effect of phenolic hydroxyl groups on the thermal stability of cured PR is valuable to the understanding of the pyrolytic process and char forming mechanism, and also the enhancement of the thermal stability of resin.</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Molecular simulation</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Pyrolysis</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Phenolic hydroxyl group</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Phenolic resin</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Phenoxyl radical</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Hydroxyl radical</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Jing, Xinli</subfield><subfield code="4">oth</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Wang, Shujuan</subfield><subfield code="4">oth</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Jia, Qin-Xiang</subfield><subfield code="4">oth</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="n">Elsevier Science</subfield><subfield code="t">Patient and Graft Survival After Pre-emptive Versus Non-pre-emptive Kidney Transplantation: A Single-Center Experience From Turkey</subfield><subfield code="d">2013</subfield><subfield code="g">Amsterdam [u.a.]</subfield><subfield code="w">(DE-627)ELV016597362</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:125</subfield><subfield code="g">year:2016</subfield><subfield code="g">pages:97-104</subfield><subfield code="g">extent:8</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://doi.org/10.1016/j.polymdegradstab.2015.11.017</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="912" ind1=" " ind2=" "><subfield code="a">SSG-OPC-GGO</subfield></datafield><datafield tag="936" ind1="b" ind2="k"><subfield code="a">38.86</subfield><subfield code="j">Grundwasser</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="936" ind1="b" ind2="k"><subfield code="a">43.50</subfield><subfield code="j">Umweltbelastungen</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="936" ind1="b" ind2="k"><subfield code="a">58.51</subfield><subfield code="j">Abwassertechnik</subfield><subfield code="j">Wasseraufbereitung</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">125</subfield><subfield code="j">2016</subfield><subfield code="h">97-104</subfield><subfield code="g">8</subfield></datafield><datafield tag="953" ind1=" " ind2=" "><subfield code="2">045F</subfield><subfield code="a">540</subfield></datafield></record></collection>
|
| author |
Zhong, Yuhu |
| spellingShingle |
Zhong, Yuhu ddc 540 ddc 660 ddc 610 ddc 550 bkl 38.86 bkl 43.50 bkl 58.51 Elsevier Molecular simulation Elsevier Pyrolysis Elsevier Phenolic hydroxyl group Elsevier Phenolic resin Elsevier Phenoxyl radical Elsevier Hydroxyl radical Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation |
| authorStr |
Zhong, Yuhu |
| ppnlink_with_tag_str_mv |
@@773@@(DE-627)ELV016597362 |
| format |
electronic Article |
| dewey-ones |
540 - Chemistry & allied sciences 660 - Chemical engineering 610 - Medicine & health 550 - Earth sciences |
| delete_txt_mv |
keep |
| author_role |
aut |
| collection |
elsevier |
| remote_str |
true |
| illustrated |
Not Illustrated |
| topic_title |
540 660 540 DE-600 660 DE-600 610 VZ 550 VZ 38.86 bkl 43.50 bkl 58.51 bkl Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation Molecular simulation Elsevier Pyrolysis Elsevier Phenolic hydroxyl group Elsevier Phenolic resin Elsevier Phenoxyl radical Elsevier Hydroxyl radical Elsevier |
| topic |
ddc 540 ddc 660 ddc 610 ddc 550 bkl 38.86 bkl 43.50 bkl 58.51 Elsevier Molecular simulation Elsevier Pyrolysis Elsevier Phenolic hydroxyl group Elsevier Phenolic resin Elsevier Phenoxyl radical Elsevier Hydroxyl radical |
| topic_unstemmed |
ddc 540 ddc 660 ddc 610 ddc 550 bkl 38.86 bkl 43.50 bkl 58.51 Elsevier Molecular simulation Elsevier Pyrolysis Elsevier Phenolic hydroxyl group Elsevier Phenolic resin Elsevier Phenoxyl radical Elsevier Hydroxyl radical |
| topic_browse |
ddc 540 ddc 660 ddc 610 ddc 550 bkl 38.86 bkl 43.50 bkl 58.51 Elsevier Molecular simulation Elsevier Pyrolysis Elsevier Phenolic hydroxyl group Elsevier Phenolic resin Elsevier Phenoxyl radical Elsevier Hydroxyl radical |
| format_facet |
Elektronische Aufsätze Aufsätze Elektronische Ressource |
| format_main_str_mv |
Text Zeitschrift/Artikel |
| carriertype_str_mv |
zu |
| author2_variant |
x j xj s w sw q x j qxj |
| hierarchy_parent_title |
Patient and Graft Survival After Pre-emptive Versus Non-pre-emptive Kidney Transplantation: A Single-Center Experience From Turkey |
| hierarchy_parent_id |
ELV016597362 |
| dewey-tens |
540 - Chemistry 660 - Chemical engineering 610 - Medicine & health 550 - Earth sciences & geology |
| hierarchy_top_title |
Patient and Graft Survival After Pre-emptive Versus Non-pre-emptive Kidney Transplantation: A Single-Center Experience From Turkey |
| isfreeaccess_txt |
false |
| familylinks_str_mv |
(DE-627)ELV016597362 |
| title |
Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation |
| ctrlnum |
(DE-627)ELV029459567 (ELSEVIER)S0141-3910(15)30139-7 |
| title_full |
Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation |
| author_sort |
Zhong, Yuhu |
| journal |
Patient and Graft Survival After Pre-emptive Versus Non-pre-emptive Kidney Transplantation: A Single-Center Experience From Turkey |
| journalStr |
Patient and Graft Survival After Pre-emptive Versus Non-pre-emptive Kidney Transplantation: A Single-Center Experience From Turkey |
| lang_code |
eng |
| isOA_bool |
false |
| dewey-hundreds |
500 - Science 600 - Technology |
| recordtype |
marc |
| publishDateSort |
2016 |
| contenttype_str_mv |
zzz |
| container_start_page |
97 |
| author_browse |
Zhong, Yuhu |
| container_volume |
125 |
| physical |
8 |
| class |
540 660 540 DE-600 660 DE-600 610 VZ 550 VZ 38.86 bkl 43.50 bkl 58.51 bkl |
| format_se |
Elektronische Aufsätze |
| author-letter |
Zhong, Yuhu |
| doi_str_mv |
10.1016/j.polymdegradstab.2015.11.017 |
| dewey-full |
540 660 610 550 |
| title_sort |
behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation |
| title_auth |
Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation |
| abstract |
In this paper, the initial stage of the pyrolysis process of phenolic resin has been simulated by ReaxFF (reactive force field) molecular dynamics simulation under various temperatures (3000 K, 3250 K, and 3500 K), to study the behavior of phenolic hydroxyl groups and to investigate the correlation between the production of small oxygen-containing molecules (including H2O, CO and CO2) and the quantity of hydroxyl radicals at different temperatures. We observed that the highly active phenolic hydroxyl groups would be easily turned into phenoxyl radicals and hydroxyl radicals in primary evolution. And also, both the phenoxyl radicals and hydroxyl radicals had remarkable impact on the following process of pyrolysis in secondary evolution: the formation of phenoxyl radicals reduced the stability of the benzene ring and damaged backbone of phenolic resin accompanying with the release of CO molecules, while the hydroxyl radicals increased the amount of CO molecules and converted them into CO2 molecules, to reduce the char yield of resin. We found that the amounts of small oxygen-containing molecules increased with the rise in the number of phenolic hydroxyl groups or the rise in the temperature. We also found that both the two evolution modes of phenolic hydroxyl groups (I. phenolic hydroxyl groups – phenoxyl radicals – small oxygen-containing molecules; II. phenolic hydroxyl groups – hydroxyl radicals – small oxygen-containing molecules) can reduce the thermal stability of the backbone of resin. The negative effect of phenolic hydroxyl groups on the thermal stability of cured PR is valuable to the understanding of the pyrolytic process and char forming mechanism, and also the enhancement of the thermal stability of resin. |
| abstractGer |
In this paper, the initial stage of the pyrolysis process of phenolic resin has been simulated by ReaxFF (reactive force field) molecular dynamics simulation under various temperatures (3000 K, 3250 K, and 3500 K), to study the behavior of phenolic hydroxyl groups and to investigate the correlation between the production of small oxygen-containing molecules (including H2O, CO and CO2) and the quantity of hydroxyl radicals at different temperatures. We observed that the highly active phenolic hydroxyl groups would be easily turned into phenoxyl radicals and hydroxyl radicals in primary evolution. And also, both the phenoxyl radicals and hydroxyl radicals had remarkable impact on the following process of pyrolysis in secondary evolution: the formation of phenoxyl radicals reduced the stability of the benzene ring and damaged backbone of phenolic resin accompanying with the release of CO molecules, while the hydroxyl radicals increased the amount of CO molecules and converted them into CO2 molecules, to reduce the char yield of resin. We found that the amounts of small oxygen-containing molecules increased with the rise in the number of phenolic hydroxyl groups or the rise in the temperature. We also found that both the two evolution modes of phenolic hydroxyl groups (I. phenolic hydroxyl groups – phenoxyl radicals – small oxygen-containing molecules; II. phenolic hydroxyl groups – hydroxyl radicals – small oxygen-containing molecules) can reduce the thermal stability of the backbone of resin. The negative effect of phenolic hydroxyl groups on the thermal stability of cured PR is valuable to the understanding of the pyrolytic process and char forming mechanism, and also the enhancement of the thermal stability of resin. |
| abstract_unstemmed |
In this paper, the initial stage of the pyrolysis process of phenolic resin has been simulated by ReaxFF (reactive force field) molecular dynamics simulation under various temperatures (3000 K, 3250 K, and 3500 K), to study the behavior of phenolic hydroxyl groups and to investigate the correlation between the production of small oxygen-containing molecules (including H2O, CO and CO2) and the quantity of hydroxyl radicals at different temperatures. We observed that the highly active phenolic hydroxyl groups would be easily turned into phenoxyl radicals and hydroxyl radicals in primary evolution. And also, both the phenoxyl radicals and hydroxyl radicals had remarkable impact on the following process of pyrolysis in secondary evolution: the formation of phenoxyl radicals reduced the stability of the benzene ring and damaged backbone of phenolic resin accompanying with the release of CO molecules, while the hydroxyl radicals increased the amount of CO molecules and converted them into CO2 molecules, to reduce the char yield of resin. We found that the amounts of small oxygen-containing molecules increased with the rise in the number of phenolic hydroxyl groups or the rise in the temperature. We also found that both the two evolution modes of phenolic hydroxyl groups (I. phenolic hydroxyl groups – phenoxyl radicals – small oxygen-containing molecules; II. phenolic hydroxyl groups – hydroxyl radicals – small oxygen-containing molecules) can reduce the thermal stability of the backbone of resin. The negative effect of phenolic hydroxyl groups on the thermal stability of cured PR is valuable to the understanding of the pyrolytic process and char forming mechanism, and also the enhancement of the thermal stability of resin. |
| collection_details |
GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OPC-GGO |
| title_short |
Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation |
| url |
https://doi.org/10.1016/j.polymdegradstab.2015.11.017 |
| remote_bool |
true |
| author2 |
Jing, Xinli Wang, Shujuan Jia, Qin-Xiang |
| author2Str |
Jing, Xinli Wang, Shujuan Jia, Qin-Xiang |
| ppnlink |
ELV016597362 |
| mediatype_str_mv |
z |
| isOA_txt |
false |
| hochschulschrift_bool |
false |
| author2_role |
oth oth oth |
| doi_str |
10.1016/j.polymdegradstab.2015.11.017 |
| up_date |
2024-07-06T21:31:25.731Z |
| _version_ |
1803866850702917632 |
| 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">ELV029459567</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230625173724.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">180603s2016 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1016/j.polymdegradstab.2015.11.017</subfield><subfield code="2">doi</subfield></datafield><datafield tag="028" ind1="5" ind2="2"><subfield code="a">GBVA2016002000016.pica</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)ELV029459567</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(ELSEVIER)S0141-3910(15)30139-7</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=" "><subfield code="a">540</subfield><subfield code="a">660</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">540</subfield><subfield code="q">DE-600</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">660</subfield><subfield code="q">DE-600</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">610</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">550</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">38.86</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">43.50</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">58.51</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Zhong, Yuhu</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2016transfer abstract</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">8</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">In this paper, the initial stage of the pyrolysis process of phenolic resin has been simulated by ReaxFF (reactive force field) molecular dynamics simulation under various temperatures (3000 K, 3250 K, and 3500 K), to study the behavior of phenolic hydroxyl groups and to investigate the correlation between the production of small oxygen-containing molecules (including H2O, CO and CO2) and the quantity of hydroxyl radicals at different temperatures. We observed that the highly active phenolic hydroxyl groups would be easily turned into phenoxyl radicals and hydroxyl radicals in primary evolution. And also, both the phenoxyl radicals and hydroxyl radicals had remarkable impact on the following process of pyrolysis in secondary evolution: the formation of phenoxyl radicals reduced the stability of the benzene ring and damaged backbone of phenolic resin accompanying with the release of CO molecules, while the hydroxyl radicals increased the amount of CO molecules and converted them into CO2 molecules, to reduce the char yield of resin. We found that the amounts of small oxygen-containing molecules increased with the rise in the number of phenolic hydroxyl groups or the rise in the temperature. We also found that both the two evolution modes of phenolic hydroxyl groups (I. phenolic hydroxyl groups – phenoxyl radicals – small oxygen-containing molecules; II. phenolic hydroxyl groups – hydroxyl radicals – small oxygen-containing molecules) can reduce the thermal stability of the backbone of resin. The negative effect of phenolic hydroxyl groups on the thermal stability of cured PR is valuable to the understanding of the pyrolytic process and char forming mechanism, and also the enhancement of the thermal stability of resin.</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">In this paper, the initial stage of the pyrolysis process of phenolic resin has been simulated by ReaxFF (reactive force field) molecular dynamics simulation under various temperatures (3000 K, 3250 K, and 3500 K), to study the behavior of phenolic hydroxyl groups and to investigate the correlation between the production of small oxygen-containing molecules (including H2O, CO and CO2) and the quantity of hydroxyl radicals at different temperatures. We observed that the highly active phenolic hydroxyl groups would be easily turned into phenoxyl radicals and hydroxyl radicals in primary evolution. And also, both the phenoxyl radicals and hydroxyl radicals had remarkable impact on the following process of pyrolysis in secondary evolution: the formation of phenoxyl radicals reduced the stability of the benzene ring and damaged backbone of phenolic resin accompanying with the release of CO molecules, while the hydroxyl radicals increased the amount of CO molecules and converted them into CO2 molecules, to reduce the char yield of resin. We found that the amounts of small oxygen-containing molecules increased with the rise in the number of phenolic hydroxyl groups or the rise in the temperature. We also found that both the two evolution modes of phenolic hydroxyl groups (I. phenolic hydroxyl groups – phenoxyl radicals – small oxygen-containing molecules; II. phenolic hydroxyl groups – hydroxyl radicals – small oxygen-containing molecules) can reduce the thermal stability of the backbone of resin. The negative effect of phenolic hydroxyl groups on the thermal stability of cured PR is valuable to the understanding of the pyrolytic process and char forming mechanism, and also the enhancement of the thermal stability of resin.</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Molecular simulation</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Pyrolysis</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Phenolic hydroxyl group</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Phenolic resin</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Phenoxyl radical</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Hydroxyl radical</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Jing, Xinli</subfield><subfield code="4">oth</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Wang, Shujuan</subfield><subfield code="4">oth</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Jia, Qin-Xiang</subfield><subfield code="4">oth</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="n">Elsevier Science</subfield><subfield code="t">Patient and Graft Survival After Pre-emptive Versus Non-pre-emptive Kidney Transplantation: A Single-Center Experience From Turkey</subfield><subfield code="d">2013</subfield><subfield code="g">Amsterdam [u.a.]</subfield><subfield code="w">(DE-627)ELV016597362</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:125</subfield><subfield code="g">year:2016</subfield><subfield code="g">pages:97-104</subfield><subfield code="g">extent:8</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://doi.org/10.1016/j.polymdegradstab.2015.11.017</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="912" ind1=" " ind2=" "><subfield code="a">SSG-OPC-GGO</subfield></datafield><datafield tag="936" ind1="b" ind2="k"><subfield code="a">38.86</subfield><subfield code="j">Grundwasser</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="936" ind1="b" ind2="k"><subfield code="a">43.50</subfield><subfield code="j">Umweltbelastungen</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="936" ind1="b" ind2="k"><subfield code="a">58.51</subfield><subfield code="j">Abwassertechnik</subfield><subfield code="j">Wasseraufbereitung</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">125</subfield><subfield code="j">2016</subfield><subfield code="h">97-104</subfield><subfield code="g">8</subfield></datafield><datafield tag="953" ind1=" " ind2=" "><subfield code="2">045F</subfield><subfield code="a">540</subfield></datafield></record></collection>
|
| score |
7.40226 |