Reaction Molecular Dynamics Study on the Mechanism of Alkali Metal Sodium at the Initial Stage of Naphthalene Pyrolysis Evolution

In order to study the role of metal sodium in the spray pyrolysis of biomass tar, this paper designs a sodium-containing naphthalene pyrolysis system (NSS) and a pure naphthalene pyrolysis system (PNS) using naphthalene as the carbon source and sodium chloride as the sodium metal donor for compariso...
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Autor*in:	Di Wu [verfasserIn] Heming Dong [verfasserIn] Jiyi Luan [verfasserIn] Qian Du [verfasserIn] Jianmin Gao [verfasserIn] Dongdong Feng [verfasserIn] Yu Zhang [verfasserIn] Ziqi Zhao [verfasserIn] Dun Li [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2023

Schlagwörter:	spray pyrolysis metallic sodium naphthalene soot ReaxFF MD

Übergeordnetes Werk:	In: Energies - MDPI AG, 2008, 16(2023), 17, p 6186
Übergeordnetes Werk:	volume:16 ; year:2023 ; number:17, p 6186

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3390/en16176186

Katalog-ID:	DOAJ093520409

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allfields	10.3390/en16176186 doi (DE-627)DOAJ093520409 (DE-599)DOAJe1a301110e184d38bb48716be22f8d86 DE-627 ger DE-627 rakwb eng Di Wu verfasserin aut Reaction Molecular Dynamics Study on the Mechanism of Alkali Metal Sodium at the Initial Stage of Naphthalene Pyrolysis Evolution 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In order to study the role of metal sodium in the spray pyrolysis of biomass tar, this paper designs a sodium-containing naphthalene pyrolysis system (NSS) and a pure naphthalene pyrolysis system (PNS) using naphthalene as the carbon source and sodium chloride as the sodium metal donor for comparison. This enables an exploration of the effect of sodium on the initial nucleation of carbon fumes formed by naphthalene pyrolysis using reaction molecular dynamics (ReaxFF MD). The simulation results show that NSS undergoes pyrolysis reactions earlier and faster than PNS at the same temperature. Simulated at 3250 K temperature for 2 ns, the naphthalene pyrolysis consumption rate of the NSS was faster than that of the PNS, and the addition of sodium atoms during the condensation process provided more active sites and accelerated the condensation of macromolecular products. Moreover, Na<sup<+</sup< and carbon rings form a Na<sup<+</sup<-π structure to promote the bending of graphite lamellae to facilitate the formation of carbon nuclei. Molecular dynamics simulations were used to simulate the formation of carbon nuclei during the initial stage of naphthalene pyrolysis, revealing that the mechanism of sodium salt catalyzed the acceleration of organic matter pyrolysis from a microscopic visualization perspective. spray pyrolysis metallic sodium naphthalene soot ReaxFF MD Technology T Heming Dong verfasserin aut Jiyi Luan verfasserin aut Qian Du verfasserin aut Jianmin Gao verfasserin aut Dongdong Feng verfasserin aut Yu Zhang verfasserin aut Ziqi Zhao verfasserin aut Dun Li verfasserin aut In Energies MDPI AG, 2008 16(2023), 17, p 6186 (DE-627)572083742 (DE-600)2437446-5 19961073 nnns volume:16 year:2023 number:17, p 6186 https://doi.org/10.3390/en16176186 kostenfrei https://doaj.org/article/e1a301110e184d38bb48716be22f8d86 kostenfrei https://www.mdpi.com/1996-1073/16/17/6186 kostenfrei https://doaj.org/toc/1996-1073 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2119 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 16 2023 17, p 6186
spelling	10.3390/en16176186 doi (DE-627)DOAJ093520409 (DE-599)DOAJe1a301110e184d38bb48716be22f8d86 DE-627 ger DE-627 rakwb eng Di Wu verfasserin aut Reaction Molecular Dynamics Study on the Mechanism of Alkali Metal Sodium at the Initial Stage of Naphthalene Pyrolysis Evolution 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In order to study the role of metal sodium in the spray pyrolysis of biomass tar, this paper designs a sodium-containing naphthalene pyrolysis system (NSS) and a pure naphthalene pyrolysis system (PNS) using naphthalene as the carbon source and sodium chloride as the sodium metal donor for comparison. This enables an exploration of the effect of sodium on the initial nucleation of carbon fumes formed by naphthalene pyrolysis using reaction molecular dynamics (ReaxFF MD). The simulation results show that NSS undergoes pyrolysis reactions earlier and faster than PNS at the same temperature. Simulated at 3250 K temperature for 2 ns, the naphthalene pyrolysis consumption rate of the NSS was faster than that of the PNS, and the addition of sodium atoms during the condensation process provided more active sites and accelerated the condensation of macromolecular products. Moreover, Na<sup<+</sup< and carbon rings form a Na<sup<+</sup<-π structure to promote the bending of graphite lamellae to facilitate the formation of carbon nuclei. Molecular dynamics simulations were used to simulate the formation of carbon nuclei during the initial stage of naphthalene pyrolysis, revealing that the mechanism of sodium salt catalyzed the acceleration of organic matter pyrolysis from a microscopic visualization perspective. spray pyrolysis metallic sodium naphthalene soot ReaxFF MD Technology T Heming Dong verfasserin aut Jiyi Luan verfasserin aut Qian Du verfasserin aut Jianmin Gao verfasserin aut Dongdong Feng verfasserin aut Yu Zhang verfasserin aut Ziqi Zhao verfasserin aut Dun Li verfasserin aut In Energies MDPI AG, 2008 16(2023), 17, p 6186 (DE-627)572083742 (DE-600)2437446-5 19961073 nnns volume:16 year:2023 number:17, p 6186 https://doi.org/10.3390/en16176186 kostenfrei https://doaj.org/article/e1a301110e184d38bb48716be22f8d86 kostenfrei https://www.mdpi.com/1996-1073/16/17/6186 kostenfrei https://doaj.org/toc/1996-1073 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2119 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 16 2023 17, p 6186
allfields_unstemmed	10.3390/en16176186 doi (DE-627)DOAJ093520409 (DE-599)DOAJe1a301110e184d38bb48716be22f8d86 DE-627 ger DE-627 rakwb eng Di Wu verfasserin aut Reaction Molecular Dynamics Study on the Mechanism of Alkali Metal Sodium at the Initial Stage of Naphthalene Pyrolysis Evolution 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In order to study the role of metal sodium in the spray pyrolysis of biomass tar, this paper designs a sodium-containing naphthalene pyrolysis system (NSS) and a pure naphthalene pyrolysis system (PNS) using naphthalene as the carbon source and sodium chloride as the sodium metal donor for comparison. This enables an exploration of the effect of sodium on the initial nucleation of carbon fumes formed by naphthalene pyrolysis using reaction molecular dynamics (ReaxFF MD). The simulation results show that NSS undergoes pyrolysis reactions earlier and faster than PNS at the same temperature. Simulated at 3250 K temperature for 2 ns, the naphthalene pyrolysis consumption rate of the NSS was faster than that of the PNS, and the addition of sodium atoms during the condensation process provided more active sites and accelerated the condensation of macromolecular products. Moreover, Na<sup<+</sup< and carbon rings form a Na<sup<+</sup<-π structure to promote the bending of graphite lamellae to facilitate the formation of carbon nuclei. Molecular dynamics simulations were used to simulate the formation of carbon nuclei during the initial stage of naphthalene pyrolysis, revealing that the mechanism of sodium salt catalyzed the acceleration of organic matter pyrolysis from a microscopic visualization perspective. spray pyrolysis metallic sodium naphthalene soot ReaxFF MD Technology T Heming Dong verfasserin aut Jiyi Luan verfasserin aut Qian Du verfasserin aut Jianmin Gao verfasserin aut Dongdong Feng verfasserin aut Yu Zhang verfasserin aut Ziqi Zhao verfasserin aut Dun Li verfasserin aut In Energies MDPI AG, 2008 16(2023), 17, p 6186 (DE-627)572083742 (DE-600)2437446-5 19961073 nnns volume:16 year:2023 number:17, p 6186 https://doi.org/10.3390/en16176186 kostenfrei https://doaj.org/article/e1a301110e184d38bb48716be22f8d86 kostenfrei https://www.mdpi.com/1996-1073/16/17/6186 kostenfrei https://doaj.org/toc/1996-1073 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2119 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 16 2023 17, p 6186
allfieldsGer	10.3390/en16176186 doi (DE-627)DOAJ093520409 (DE-599)DOAJe1a301110e184d38bb48716be22f8d86 DE-627 ger DE-627 rakwb eng Di Wu verfasserin aut Reaction Molecular Dynamics Study on the Mechanism of Alkali Metal Sodium at the Initial Stage of Naphthalene Pyrolysis Evolution 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In order to study the role of metal sodium in the spray pyrolysis of biomass tar, this paper designs a sodium-containing naphthalene pyrolysis system (NSS) and a pure naphthalene pyrolysis system (PNS) using naphthalene as the carbon source and sodium chloride as the sodium metal donor for comparison. This enables an exploration of the effect of sodium on the initial nucleation of carbon fumes formed by naphthalene pyrolysis using reaction molecular dynamics (ReaxFF MD). The simulation results show that NSS undergoes pyrolysis reactions earlier and faster than PNS at the same temperature. Simulated at 3250 K temperature for 2 ns, the naphthalene pyrolysis consumption rate of the NSS was faster than that of the PNS, and the addition of sodium atoms during the condensation process provided more active sites and accelerated the condensation of macromolecular products. Moreover, Na<sup<+</sup< and carbon rings form a Na<sup<+</sup<-π structure to promote the bending of graphite lamellae to facilitate the formation of carbon nuclei. Molecular dynamics simulations were used to simulate the formation of carbon nuclei during the initial stage of naphthalene pyrolysis, revealing that the mechanism of sodium salt catalyzed the acceleration of organic matter pyrolysis from a microscopic visualization perspective. spray pyrolysis metallic sodium naphthalene soot ReaxFF MD Technology T Heming Dong verfasserin aut Jiyi Luan verfasserin aut Qian Du verfasserin aut Jianmin Gao verfasserin aut Dongdong Feng verfasserin aut Yu Zhang verfasserin aut Ziqi Zhao verfasserin aut Dun Li verfasserin aut In Energies MDPI AG, 2008 16(2023), 17, p 6186 (DE-627)572083742 (DE-600)2437446-5 19961073 nnns volume:16 year:2023 number:17, p 6186 https://doi.org/10.3390/en16176186 kostenfrei https://doaj.org/article/e1a301110e184d38bb48716be22f8d86 kostenfrei https://www.mdpi.com/1996-1073/16/17/6186 kostenfrei https://doaj.org/toc/1996-1073 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2119 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 16 2023 17, p 6186
allfieldsSound	10.3390/en16176186 doi (DE-627)DOAJ093520409 (DE-599)DOAJe1a301110e184d38bb48716be22f8d86 DE-627 ger DE-627 rakwb eng Di Wu verfasserin aut Reaction Molecular Dynamics Study on the Mechanism of Alkali Metal Sodium at the Initial Stage of Naphthalene Pyrolysis Evolution 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In order to study the role of metal sodium in the spray pyrolysis of biomass tar, this paper designs a sodium-containing naphthalene pyrolysis system (NSS) and a pure naphthalene pyrolysis system (PNS) using naphthalene as the carbon source and sodium chloride as the sodium metal donor for comparison. This enables an exploration of the effect of sodium on the initial nucleation of carbon fumes formed by naphthalene pyrolysis using reaction molecular dynamics (ReaxFF MD). The simulation results show that NSS undergoes pyrolysis reactions earlier and faster than PNS at the same temperature. Simulated at 3250 K temperature for 2 ns, the naphthalene pyrolysis consumption rate of the NSS was faster than that of the PNS, and the addition of sodium atoms during the condensation process provided more active sites and accelerated the condensation of macromolecular products. Moreover, Na<sup<+</sup< and carbon rings form a Na<sup<+</sup<-π structure to promote the bending of graphite lamellae to facilitate the formation of carbon nuclei. Molecular dynamics simulations were used to simulate the formation of carbon nuclei during the initial stage of naphthalene pyrolysis, revealing that the mechanism of sodium salt catalyzed the acceleration of organic matter pyrolysis from a microscopic visualization perspective. spray pyrolysis metallic sodium naphthalene soot ReaxFF MD Technology T Heming Dong verfasserin aut Jiyi Luan verfasserin aut Qian Du verfasserin aut Jianmin Gao verfasserin aut Dongdong Feng verfasserin aut Yu Zhang verfasserin aut Ziqi Zhao verfasserin aut Dun Li verfasserin aut In Energies MDPI AG, 2008 16(2023), 17, p 6186 (DE-627)572083742 (DE-600)2437446-5 19961073 nnns volume:16 year:2023 number:17, p 6186 https://doi.org/10.3390/en16176186 kostenfrei https://doaj.org/article/e1a301110e184d38bb48716be22f8d86 kostenfrei https://www.mdpi.com/1996-1073/16/17/6186 kostenfrei https://doaj.org/toc/1996-1073 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2119 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 16 2023 17, p 6186
language	English
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authorswithroles_txt_mv	Di Wu @@aut@@ Heming Dong @@aut@@ Jiyi Luan @@aut@@ Qian Du @@aut@@ Jianmin Gao @@aut@@ Dongdong Feng @@aut@@ Yu Zhang @@aut@@ Ziqi Zhao @@aut@@ Dun Li @@aut@@
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author	Di Wu
spellingShingle	Di Wu misc spray pyrolysis misc metallic sodium misc naphthalene misc soot misc ReaxFF MD misc Technology misc T Reaction Molecular Dynamics Study on the Mechanism of Alkali Metal Sodium at the Initial Stage of Naphthalene Pyrolysis Evolution
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topic_title	Reaction Molecular Dynamics Study on the Mechanism of Alkali Metal Sodium at the Initial Stage of Naphthalene Pyrolysis Evolution spray pyrolysis metallic sodium naphthalene soot ReaxFF MD
topic	misc spray pyrolysis misc metallic sodium misc naphthalene misc soot misc ReaxFF MD misc Technology misc T
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title	Reaction Molecular Dynamics Study on the Mechanism of Alkali Metal Sodium at the Initial Stage of Naphthalene Pyrolysis Evolution
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title_full	Reaction Molecular Dynamics Study on the Mechanism of Alkali Metal Sodium at the Initial Stage of Naphthalene Pyrolysis Evolution
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title_sort	reaction molecular dynamics study on the mechanism of alkali metal sodium at the initial stage of naphthalene pyrolysis evolution
title_auth	Reaction Molecular Dynamics Study on the Mechanism of Alkali Metal Sodium at the Initial Stage of Naphthalene Pyrolysis Evolution
abstract	In order to study the role of metal sodium in the spray pyrolysis of biomass tar, this paper designs a sodium-containing naphthalene pyrolysis system (NSS) and a pure naphthalene pyrolysis system (PNS) using naphthalene as the carbon source and sodium chloride as the sodium metal donor for comparison. This enables an exploration of the effect of sodium on the initial nucleation of carbon fumes formed by naphthalene pyrolysis using reaction molecular dynamics (ReaxFF MD). The simulation results show that NSS undergoes pyrolysis reactions earlier and faster than PNS at the same temperature. Simulated at 3250 K temperature for 2 ns, the naphthalene pyrolysis consumption rate of the NSS was faster than that of the PNS, and the addition of sodium atoms during the condensation process provided more active sites and accelerated the condensation of macromolecular products. Moreover, Na<sup<+</sup< and carbon rings form a Na<sup<+</sup<-π structure to promote the bending of graphite lamellae to facilitate the formation of carbon nuclei. Molecular dynamics simulations were used to simulate the formation of carbon nuclei during the initial stage of naphthalene pyrolysis, revealing that the mechanism of sodium salt catalyzed the acceleration of organic matter pyrolysis from a microscopic visualization perspective.
abstractGer	In order to study the role of metal sodium in the spray pyrolysis of biomass tar, this paper designs a sodium-containing naphthalene pyrolysis system (NSS) and a pure naphthalene pyrolysis system (PNS) using naphthalene as the carbon source and sodium chloride as the sodium metal donor for comparison. This enables an exploration of the effect of sodium on the initial nucleation of carbon fumes formed by naphthalene pyrolysis using reaction molecular dynamics (ReaxFF MD). The simulation results show that NSS undergoes pyrolysis reactions earlier and faster than PNS at the same temperature. Simulated at 3250 K temperature for 2 ns, the naphthalene pyrolysis consumption rate of the NSS was faster than that of the PNS, and the addition of sodium atoms during the condensation process provided more active sites and accelerated the condensation of macromolecular products. Moreover, Na<sup<+</sup< and carbon rings form a Na<sup<+</sup<-π structure to promote the bending of graphite lamellae to facilitate the formation of carbon nuclei. Molecular dynamics simulations were used to simulate the formation of carbon nuclei during the initial stage of naphthalene pyrolysis, revealing that the mechanism of sodium salt catalyzed the acceleration of organic matter pyrolysis from a microscopic visualization perspective.
abstract_unstemmed	In order to study the role of metal sodium in the spray pyrolysis of biomass tar, this paper designs a sodium-containing naphthalene pyrolysis system (NSS) and a pure naphthalene pyrolysis system (PNS) using naphthalene as the carbon source and sodium chloride as the sodium metal donor for comparison. This enables an exploration of the effect of sodium on the initial nucleation of carbon fumes formed by naphthalene pyrolysis using reaction molecular dynamics (ReaxFF MD). The simulation results show that NSS undergoes pyrolysis reactions earlier and faster than PNS at the same temperature. Simulated at 3250 K temperature for 2 ns, the naphthalene pyrolysis consumption rate of the NSS was faster than that of the PNS, and the addition of sodium atoms during the condensation process provided more active sites and accelerated the condensation of macromolecular products. Moreover, Na<sup<+</sup< and carbon rings form a Na<sup<+</sup<-π structure to promote the bending of graphite lamellae to facilitate the formation of carbon nuclei. Molecular dynamics simulations were used to simulate the formation of carbon nuclei during the initial stage of naphthalene pyrolysis, revealing that the mechanism of sodium salt catalyzed the acceleration of organic matter pyrolysis from a microscopic visualization perspective.
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title_short	Reaction Molecular Dynamics Study on the Mechanism of Alkali Metal Sodium at the Initial Stage of Naphthalene Pyrolysis Evolution
url	https://doi.org/10.3390/en16176186 https://doaj.org/article/e1a301110e184d38bb48716be22f8d86 https://www.mdpi.com/1996-1073/16/17/6186 https://doaj.org/toc/1996-1073
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Reaction Molecular Dynamics Study on the Mechanism of Alkali Metal Sodium at the Initial Stage of Naphthalene Pyrolysis Evolution

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