High Temperature Pyrolysis of Toluene under Electromagnetic Fields at Different Frequencies

Yiming Zhang, Jia-Lin Li, Jian Peng Wang, Bing Zhong Wang

Research output: Contribution to journalJournal articleResearchpeer-review

2 Citations (Scopus)

Abstract

To investigate the influence of electromagnetic (EM) fields on toluene decomposition, ReaxFF molecular dynamics simulations have been performed. With Arrhenius analysis, it is observed that Arrhenius parameters can be influenced by EM fields, characterizing a microwave frequency selectivity. On the basis of the collision theory, it is found that the frequency selectivity is due to the perturbation of the orientation factor and collision frequency of a related reaction caused by the polarization effect of electric fields. The rotation performance of toluene dipoles has been studied under microwaves at different frequencies. The normalized amplitude of time evolution of toluene dipoles under microwave conditions is independent of microwave frequency, while the phase lag between the EM field and the time evolution increases along with the rising frequency. Compared with the condition without microwave, introducing EM fields can reduce the total population of C–C bonds and restrain carbon buildup of pyrolysis residue. Finally, a combined EM field with rotation angle of 90° was constructed. It is shown that the combined EM field introduces less influence than a conventional EM field with a rotation angle of 180°.
Original languageEnglish
JournalACS Sustainable Chemistry & Engineering
Volume4
Issue number9
Pages (from-to)4573-4581
Number of pages9
DOIs
Publication statusPublished - 12 Jul 2016
Externally publishedYes

Fingerprint

Toluene
electromagnetic field
toluene
Electromagnetic fields
pyrolysis
Pyrolysis
Microwave frequencies
Microwaves
Temperature
collision
Molecular dynamics
electric field
Carbon
polarization
Electric fields
perturbation
microwave
decomposition
Polarization
Decomposition

Cite this

Zhang, Yiming ; Li, Jia-Lin ; Wang, Jian Peng ; Wang, Bing Zhong . / High Temperature Pyrolysis of Toluene under Electromagnetic Fields at Different Frequencies. In: ACS Sustainable Chemistry & Engineering. 2016 ; Vol. 4, No. 9. pp. 4573-4581.
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abstract = "To investigate the influence of electromagnetic (EM) fields on toluene decomposition, ReaxFF molecular dynamics simulations have been performed. With Arrhenius analysis, it is observed that Arrhenius parameters can be influenced by EM fields, characterizing a microwave frequency selectivity. On the basis of the collision theory, it is found that the frequency selectivity is due to the perturbation of the orientation factor and collision frequency of a related reaction caused by the polarization effect of electric fields. The rotation performance of toluene dipoles has been studied under microwaves at different frequencies. The normalized amplitude of time evolution of toluene dipoles under microwave conditions is independent of microwave frequency, while the phase lag between the EM field and the time evolution increases along with the rising frequency. Compared with the condition without microwave, introducing EM fields can reduce the total population of C–C bonds and restrain carbon buildup of pyrolysis residue. Finally, a combined EM field with rotation angle of 90° was constructed. It is shown that the combined EM field introduces less influence than a conventional EM field with a rotation angle of 180°.",
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High Temperature Pyrolysis of Toluene under Electromagnetic Fields at Different Frequencies. / Zhang, Yiming; Li, Jia-Lin; Wang, Jian Peng; Wang, Bing Zhong .

In: ACS Sustainable Chemistry & Engineering, Vol. 4, No. 9, 12.07.2016, p. 4573-4581.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - High Temperature Pyrolysis of Toluene under Electromagnetic Fields at Different Frequencies

AU - Zhang, Yiming

AU - Li, Jia-Lin

AU - Wang, Jian Peng

AU - Wang, Bing Zhong

PY - 2016/7/12

Y1 - 2016/7/12

N2 - To investigate the influence of electromagnetic (EM) fields on toluene decomposition, ReaxFF molecular dynamics simulations have been performed. With Arrhenius analysis, it is observed that Arrhenius parameters can be influenced by EM fields, characterizing a microwave frequency selectivity. On the basis of the collision theory, it is found that the frequency selectivity is due to the perturbation of the orientation factor and collision frequency of a related reaction caused by the polarization effect of electric fields. The rotation performance of toluene dipoles has been studied under microwaves at different frequencies. The normalized amplitude of time evolution of toluene dipoles under microwave conditions is independent of microwave frequency, while the phase lag between the EM field and the time evolution increases along with the rising frequency. Compared with the condition without microwave, introducing EM fields can reduce the total population of C–C bonds and restrain carbon buildup of pyrolysis residue. Finally, a combined EM field with rotation angle of 90° was constructed. It is shown that the combined EM field introduces less influence than a conventional EM field with a rotation angle of 180°.

AB - To investigate the influence of electromagnetic (EM) fields on toluene decomposition, ReaxFF molecular dynamics simulations have been performed. With Arrhenius analysis, it is observed that Arrhenius parameters can be influenced by EM fields, characterizing a microwave frequency selectivity. On the basis of the collision theory, it is found that the frequency selectivity is due to the perturbation of the orientation factor and collision frequency of a related reaction caused by the polarization effect of electric fields. The rotation performance of toluene dipoles has been studied under microwaves at different frequencies. The normalized amplitude of time evolution of toluene dipoles under microwave conditions is independent of microwave frequency, while the phase lag between the EM field and the time evolution increases along with the rising frequency. Compared with the condition without microwave, introducing EM fields can reduce the total population of C–C bonds and restrain carbon buildup of pyrolysis residue. Finally, a combined EM field with rotation angle of 90° was constructed. It is shown that the combined EM field introduces less influence than a conventional EM field with a rotation angle of 180°.

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JO - ACS Sustainable Chemistry & Engineering

JF - ACS Sustainable Chemistry & Engineering

SN - 2168-0485

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