Citation: WANG Qing, CHENG Feng, PAN Shuo. Molecular dynamics-quantum model simulation of pyrolysis reactivity of kerogen in oil shale from Fushun[J]. Journal of Fuel Chemistry and Technology, ;2018, 46(8): 905-917. shu

Molecular dynamics-quantum model simulation of pyrolysis reactivity of kerogen in oil shale from Fushun

Engineering Research Center of Ministry of Education for Comprehensive Utilization of Oil Shale, Northeast Dianli University, Jilin 132012, China

Corresponding author: WANG Qing, rlx888@126.com
Received Date: 17 April 2018
Revised Date: 23 May 2018

Fund Project: the National Natural Science Foundation of China 51676032The project was supported by the National Natural Science Foundation of China(51676032)

Figures(10)

Using the Forcite module in MS (Materials Studio 2017) software, the energy minimization molecular dynamics simulation was performed on the self-constructed two-dimensional structural model of Fushun oil shale kerogen, and the initial optimized structure of kerogen was obtained through the energy optimization process. Then, molecular dynamics annealing simulations were performed to obtain a global energy optimization configuration, ie a three-dimensional structural model of oil shale kerogen molecules. Based on the density functional theory of quantum mechanics simulation method, a three-dimensional structural model of kerogen dynamics, bond energy, bond level, charge density and other parameters were calculated, and the chemical active sites were analyzed. The microchemical evolution mechanism of kerogen pyrolysis was discussed. And then, the reactivity was predicted.
- oil shale,
- kerogen,
- molecular simulation,
- structural model
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