Study on explosion mechanism of peroxide with quantum chemistry

Xinming Qian; Chen Ling; Hong Guo

Study on explosion mechanism of peroxide with quantum chemistry

Xinming Qian^*, Chen Ling, Hong Guo

^*Corresponding author for this work

School of Mechatronical Engineering

Beijing Institute of Technology

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

The thermal decomposition of peroxides caused serious accidents in chemical industries. Experimental research on the decomposition of peroxides indicated the critical conditions in macro level. There is few research on the explosion mechanism was carried out in the past decades. By means of quantum chemistry calculation, this paper discussed the five possible decomposition courses of the Benzoyl Peroxide BPO. With Gaussian98 program, the decomposition of BPO was fixed based on quantum chemistry criterion.

Original language	English
Title of host publication	Progress in Safety Science and Technology Volume 4
Subtitle of host publication	Proceedings of the 2004 International Symposium on Safety Science and Technology
Editors	W. Yajun, H. Ping, L. Shengcai
Pages	1685-1690
Number of pages	6
Edition	PART A
Publication status	Published - 2004
Event	Progress in Safety Science and Technology Volume 4: Proceedings of the 2004 International Symposium on Safety Science and Technology - Shanghai, China Duration: 25 Oct 2004 → 28 Oct 2004

Publication series

Name	Progress in Safety Science and Technology Volume 4:Proceedings of the 2004 International Symposium on Safety Science and Technology
Number	PART A

Conference

Conference	Progress in Safety Science and Technology Volume 4: Proceedings of the 2004 International Symposium on Safety Science and Technology
Country/Territory	China
City	Shanghai
Period	25/10/04 → 28/10/04

Keywords

Benzoyl peroxide
Gaussian 98
Quantum chemistry
Thermal decomposition

Cite this

Qian, X., Ling, C., & Guo, H. (2004). Study on explosion mechanism of peroxide with quantum chemistry. In W. Yajun, H. Ping, & L. Shengcai (Eds.), Progress in Safety Science and Technology Volume 4: Proceedings of the 2004 International Symposium on Safety Science and Technology (PART A ed., pp. 1685-1690). (Progress in Safety Science and Technology Volume 4:Proceedings of the 2004 International Symposium on Safety Science and Technology; No. PART A).

Qian, Xinming ; Ling, Chen ; Guo, Hong. / Study on explosion mechanism of peroxide with quantum chemistry. Progress in Safety Science and Technology Volume 4: Proceedings of the 2004 International Symposium on Safety Science and Technology. editor / W. Yajun ; H. Ping ; L. Shengcai. PART A. ed. 2004. pp. 1685-1690 (Progress in Safety Science and Technology Volume 4:Proceedings of the 2004 International Symposium on Safety Science and Technology; PART A).

@inproceedings{490e8ac229f347e2a18f896a3081bb64,

title = "Study on explosion mechanism of peroxide with quantum chemistry",

abstract = "The thermal decomposition of peroxides caused serious accidents in chemical industries. Experimental research on the decomposition of peroxides indicated the critical conditions in macro level. There is few research on the explosion mechanism was carried out in the past decades. By means of quantum chemistry calculation, this paper discussed the five possible decomposition courses of the Benzoyl Peroxide BPO. With Gaussian98 program, the decomposition of BPO was fixed based on quantum chemistry criterion.",

keywords = "Benzoyl peroxide, Gaussian 98, Quantum chemistry, Thermal decomposition",

author = "Xinming Qian and Chen Ling and Hong Guo",

year = "2004",

language = "English",

isbn = "7030143868",

series = "Progress in Safety Science and Technology Volume 4:Proceedings of the 2004 International Symposium on Safety Science and Technology",

number = "PART A",

pages = "1685--1690",

editor = "W. Yajun and H. Ping and L. Shengcai",

booktitle = "Progress in Safety Science and Technology Volume 4",

edition = "PART A",

note = "Progress in Safety Science and Technology Volume 4: Proceedings of the 2004 International Symposium on Safety Science and Technology ; Conference date: 25-10-2004 Through 28-10-2004",

}

Qian, X, Ling, C & Guo, H 2004, Study on explosion mechanism of peroxide with quantum chemistry. in W Yajun, H Ping & L Shengcai (eds), Progress in Safety Science and Technology Volume 4: Proceedings of the 2004 International Symposium on Safety Science and Technology. PART A edn, Progress in Safety Science and Technology Volume 4:Proceedings of the 2004 International Symposium on Safety Science and Technology, no. PART A, pp. 1685-1690, Progress in Safety Science and Technology Volume 4: Proceedings of the 2004 International Symposium on Safety Science and Technology, Shanghai, China, 25/10/04.

Study on explosion mechanism of peroxide with quantum chemistry. / Qian, Xinming; Ling, Chen; Guo, Hong.
Progress in Safety Science and Technology Volume 4: Proceedings of the 2004 International Symposium on Safety Science and Technology. ed. / W. Yajun; H. Ping; L. Shengcai. PART A. ed. 2004. p. 1685-1690 (Progress in Safety Science and Technology Volume 4:Proceedings of the 2004 International Symposium on Safety Science and Technology; No. PART A).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

T1 - Study on explosion mechanism of peroxide with quantum chemistry

AU - Qian, Xinming

AU - Ling, Chen

AU - Guo, Hong

PY - 2004

Y1 - 2004

N2 - The thermal decomposition of peroxides caused serious accidents in chemical industries. Experimental research on the decomposition of peroxides indicated the critical conditions in macro level. There is few research on the explosion mechanism was carried out in the past decades. By means of quantum chemistry calculation, this paper discussed the five possible decomposition courses of the Benzoyl Peroxide BPO. With Gaussian98 program, the decomposition of BPO was fixed based on quantum chemistry criterion.

AB - The thermal decomposition of peroxides caused serious accidents in chemical industries. Experimental research on the decomposition of peroxides indicated the critical conditions in macro level. There is few research on the explosion mechanism was carried out in the past decades. By means of quantum chemistry calculation, this paper discussed the five possible decomposition courses of the Benzoyl Peroxide BPO. With Gaussian98 program, the decomposition of BPO was fixed based on quantum chemistry criterion.

KW - Benzoyl peroxide

KW - Gaussian 98

KW - Quantum chemistry

KW - Thermal decomposition

UR - http://www.scopus.com/inward/record.url?scp=12344295868&partnerID=8YFLogxK

M3 - Conference contribution

AN - SCOPUS:12344295868

SN - 7030143868

SN - 9787030143860

T3 - Progress in Safety Science and Technology Volume 4:Proceedings of the 2004 International Symposium on Safety Science and Technology

SP - 1685

EP - 1690

BT - Progress in Safety Science and Technology Volume 4

A2 - Yajun, W.

A2 - Ping, H.

A2 - Shengcai, L.

T2 - Progress in Safety Science and Technology Volume 4: Proceedings of the 2004 International Symposium on Safety Science and Technology

Y2 - 25 October 2004 through 28 October 2004

ER -

Qian X, Ling C, Guo H. Study on explosion mechanism of peroxide with quantum chemistry. In Yajun W, Ping H, Shengcai L, editors, Progress in Safety Science and Technology Volume 4: Proceedings of the 2004 International Symposium on Safety Science and Technology. PART A ed. 2004. p. 1685-1690. (Progress in Safety Science and Technology Volume 4:Proceedings of the 2004 International Symposium on Safety Science and Technology; PART A).

Study on explosion mechanism of peroxide with quantum chemistry

Abstract

Publication series

Conference

Keywords

Other files and links

Fingerprint

Cite this