Stress degradation mechanism of coal macromolecular structure: Insights from molecular dynamics simulation and quantum chemistry calculations

Fuel ◽  
2021 ◽  
Vol 303 ◽  
pp. 121258
Author(s):  
Yanhui Yang ◽  
Jienan Pan ◽  
Quanlin Hou ◽  
Kai Wang ◽  
Xianglong Wang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Quantum Chemistry ◽  
Degradation Mechanism ◽  
Dynamics Simulation ◽  
Macromolecular Structure ◽  
Quantum Chemistry Calculations ◽  
Stress Degradation

Conformations of 2,4-Diphenylpentane:  A Quantum Chemistry and Gas-Phase Molecular Dynamics Simulation Study

1998 ◽  
Vol 102 (24) ◽  
pp. 4694-4702 ◽  
Author(s):  
Grant D. Smith ◽  
Chakravarthy Ayyagari ◽  
Richard L. Jaffe ◽  
Matthew Pekny ◽  
Aaron Bernarbo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Simulation Study ◽  
Dynamics Simulation
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