Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 117, 2019 - Issue 13: Atoms, Molecules, and Clusters in Motion
Submit an article Journal homepage
283
Views
18
CrossRef citations to date
0
Altmetric
Atoms, Molecules and Clusters in Motion

Influence of water on HFO-1234yf oxidation pyrolysis via ReaxFF molecular dynamics simulation

Yu CaoKey Laboratory of Low-Grade Energy Utilization Technologies and Systems, Ministry of Education, College of Power Engineering, Chongqing University, Chongqing, People’s Republic of China;Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang, People’s Republic of ChinaView further author information
,
Chao LiuKey Laboratory of Low-Grade Energy Utilization Technologies and Systems, Ministry of Education, College of Power Engineering, Chongqing University, Chongqing, People’s Republic of ChinaCorrespondence[email protected]
View further author information
,
Xiaoxiao XuKey Laboratory of Low-Grade Energy Utilization Technologies and Systems, Ministry of Education, College of Power Engineering, Chongqing University, Chongqing, People’s Republic of ChinaView further author information
,
Erguang HuoKey Laboratory of Low-Grade Energy Utilization Technologies and Systems, Ministry of Education, College of Power Engineering, Chongqing University, Chongqing, People’s Republic of ChinaView further author information
&
Yu PuKey Laboratory of Low-Grade Energy Utilization Technologies and Systems, Ministry of Education, College of Power Engineering, Chongqing University, Chongqing, People’s Republic of ChinaView further author information
Pages 1768-1780 | Received 25 Dec 2018, Accepted 04 Mar 2019, Published online: 22 Mar 2019

Citations (18)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (2)

Yu Cao, Yanyun Chu, Zhen Wang, Jianmin Qi, Lin Zhou & Zhenghong Li. (2021) Thermophysical properties of low-density polystyrene under extreme conditions using ReaxFF molecular dynamics. Molecular Physics 119:8.
Read now
Attila G. Császár & Majdi Hochlaf. (2019) Special issue: atoms, molecules, and clusters in motion. Molecular Physics 117:13, pages 1587-1588.
Read now

Articles from other publishers (16)

Chongchong She, Manman Wang, Jiaming Gao, Zhi Wang, Shaohua Jin, Minglei Chen, Liang Song, Pengwan Chen & Kun Chen. (2024) Study on combustion mechanism of methanol/nitromethane based on reactive molecular dynamics simulation. International Journal of Hydrogen Energy 63, pages 1197-1211.
Crossref
Mengna Bai, Erguang Huo, Wenjing Zhang, Leitong Kou, Shukun Wang, Shouyin Cai & Shijie Zhang. (2024) Supercritical water gasification of waste R410A refrigerant mixture for the resource utilization: ReaxFF reactive molecular dynamic simulation and density functional theory calculation study. International Journal of Refrigeration 158, pages 25-34.
Crossref
Erguang Huo, Dong Xu, Shukun Wang & Yongping Chen. (2023) Thermal decomposition mechanism and thermal stability prediction of n-pentane/n-butane mixture. Energy 284, pages 128585.
Crossref
Rui Zhai, Siwei Tan, Yuan Zhuang, Bin Ye & Yongjie Shi. (2023) High-temperature oxidation and a comprehensive kinetic mechanism of HFO-1234yf. International Journal of Refrigeration 154, pages 395-405.
Crossref
Yue Tian, Mingqi Bai, Yuxiao Li, Meng Qi, Chi-Min Shu & Yi Liu. (2023) Effects of N2 and CO2 on the flammability of 2,3,3,3-tetrafluoropropene at elevated temperatures. Journal of Loss Prevention in the Process Industries 83, pages 105024.
Crossref
Jianming Yang, Yuanbo Zheng, Jian Shi, Yifan Jia, Jialin Li, Qian Zhang, Weiqiang Wang & Qinwei Yu. (2023) Molecular Dynamic Simulation of Ni–Al Alloy–H 2 O Reactions Using the ReaxFF Reactive Force Field . ACS Omega 8:11, pages 9807-9814.
Crossref
Yuan-Bo Zheng, Qian Zhang, Su-Ning Mei, Wei-Qiang Wang, Jian Shi, Qin-Wei Yu, Gao-Hong Zhai & Jian-Ming Yang. (2023) Molecular dynamic simulation of LiH–H2O reactions using the ReaxFF reactive force field. International Journal of Hydrogen Energy 48:11, pages 4329-4338.
Crossref
Neng Tao, Yuan Cheng, Haoran Xing, Siuming Lo, Song Lu & Heping Zhang. (2022) Thermal decomposition and fire‐extinguishing mechanism of N( CF 2 CF 3 ) 3 by ReaxFF ‐based molecular dynamics simulation and density functional theory calculation . International Journal of Quantum Chemistry 122:12.
Crossref
Erguang Huo, Shijie Zhang, Liyong Xin, Shukun Wang, Shouyin Cai, Lu Zhang & Mengna Bai. (2022) Pyrolysis mechanism study of n-heptane as an endothermic hydrocarbon fuel: A reactive molecular dynamic simulation and density functional theory calculation study. Computational and Theoretical Chemistry 1211, pages 113696.
Crossref
Mengna Bai, Jiu Chen, Zhitao Feng, Yanyan Sun, Yingyuan Hu & Xin Zhao. (2022) Density functional theory study on the decomposition mechanism of HFC-32 on a Cu(1 1 1) surface: The impact of H2O and O2. Journal of Molecular Liquids 348, pages 118027.
Crossref
Erguang Huo, Liyong Xin, Shukun Wang, Qibin Li & Chao Liu. (2022) The impact of H2O on the combustion of n-pentane: A reactive molecular dynamic simulation study. Journal of Molecular Liquids 345, pages 117036.
Crossref
Neng Tao, Yuan Cheng, Song Lu, Haoran Xing, Muhammad Usman Shahid, Siuming Lo & Heping Zhang. (2021) Experimental and ReaxFF ‐based molecular dynamics studies of the reaction of oxygen with DR ‐2 as a low global warming potential working fluid . International Journal of Quantum Chemistry 121:23.
Crossref
Xin Wei, Jie Yu, Jiaxing Du & Lushi Sun. (2021) New Insights into the Pyrolysis Behavior of Polycarbonates: A Study Based on DFT and ReaxFF-MD Simulation under Nonisothermal and Isothermal Conditions. Energy & Fuels 35:6, pages 5026-5038.
Crossref
M. Xiao, X. M. Feng, Q. Han, Y. A. Wang, B. X. Du, Y. X. Zuo, K. L. Fan & Q. L. Wangs. (2020) Decomposition characteristics of C3F7CN under the presence of H2O and O2 based on molecular dynamics. Decomposition characteristics of C3F7CN under the presence of H2O and O2 based on molecular dynamics.
Yiyi Zhang, Yi Li, Hanbo Zheng, Mengzhao Zhu, Jiefeng Liu, Tao Yang, Chaohai Zhang & Yang Li. (2020) Microscopic reaction mechanism of the production of methanol during the thermal aging of cellulosic insulating paper. Cellulose 27:5, pages 2455-2467.
Crossref
Xi Wu, Chaobin Dang, Shiming Xu & Eiji Hihara. (2019) State of the art on the flammability of hydrofluoroolefin (HFO) refrigerants. International Journal of Refrigeration 108, pages 209-223.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.