Thermal decomposition mechanism of some hydrocarbons by ReaxFF-based molecular dynamics and density functional theory study
作者： Liyong Xin , Chao Liu , Yang Liu , Erguang Huo , Qibin Li
DOI: 10.1016/J.FUEL.2020.117885
关键词:
摘要: … In order to investigate the decomposition … thermal decomposition rates of branched-chain hydrocarbons are faster than that of straight-chain hydrocarbons. The thermal decomposition …
sci-hub.st 参考文章(43)
Kimberly Chenoweth, Adri C. T. van Duin, William A. Goddard, ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation Journal of Physical Chemistry A. ,vol. 112, pp. 1040- 1053 ,(2008) , 10.1021/JP709896W
Quan-De Wang, Jing-Bo Wang, Juan-Qin Li, Ning-Xin Tan, Xiang-Yuan Li, Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane Combustion and Flame. ,vol. 158, pp. 217- 226 ,(2011) , 10.1016/J.COMBUSTFLAME.2010.08.010
Carlo Carcasci, Riccardo Ferraro, Edoardo Miliotti, Thermodynamic analysis of an organic Rankine cycle for waste heat recovery from gas turbines Energy. ,vol. 65, pp. 91- 100 ,(2014) , 10.1016/J.ENERGY.2013.11.080
Marco Pasetti, Costante M. Invernizzi, Paolo Iora, Thermal stability of working fluids for organic Rankine cycles: An improved survey method and experimental results for cyclopentane, isopentane and n -butane Applied Thermal Engineering. ,vol. 73, pp. 764- 774 ,(2014) , 10.1016/J.APPLTHERMALENG.2014.08.017
A. Schuster, S. Karellas, R. Aumann, Efficiency optimization potential in supercritical Organic Rankine Cycles Energy. ,vol. 35, pp. 1033- 1039 ,(2010) , 10.1016/J.ENERGY.2009.06.019
Xu Lu, Xuelei Wang, Qingmin Li, Xuwei Huang, Shuai Han, Gaoyong Wang, A ReaxFF-based molecular dynamics study of the pyrolysis mechanism of polyimide Polymer Degradation and Stability. ,vol. 114, pp. 72- 80 ,(2015) , 10.1016/J.POLYMDEGRADSTAB.2015.02.004
Adri C. T. van Duin, Yehuda Zeiri, Faina Dubnikova, Ronnie Kosloff, William A. Goddard, Atomistic-Scale Simulations of the Initial Chemical Events in the Thermal Initiation of Triacetonetriperoxide Journal of the American Chemical Society. ,vol. 127, pp. 11053- 11062 ,(2005) , 10.1021/JA052067Y
Qiang Liu, Yuanyuan Duan, Zhen Yang, Performance analyses of geothermal organic Rankine cycles with selected hydrocarbon working fluids Energy. ,vol. 63, pp. 123- 132 ,(2013) , 10.1016/J.ENERGY.2013.10.035
Shurong Wang, Xiujuan Guo, Tao Liang, Yan Zhou, Zhongyang Luo, Mechanism research on cellulose pyrolysis by Py-GC/MS and subsequent density functional theory studies. Bioresource Technology. ,vol. 104, pp. 722- 728 ,(2012) , 10.1016/J.BIORTECH.2011.10.078
Alejandro Strachan, Edward M. Kober, Adri C. T. van Duin, Jonas Oxgaard, William A. Goddard, Thermal decomposition of RDX from reactive molecular dynamics Journal of Chemical Physics. ,vol. 122, pp. 054502- 054502 ,(2005) , 10.1063/1.1831277