Supervisor:
Southwest Ordnance Industry Bureau
Organizer:
Chongqing Ordnance Industry Society
Chongqing University of Technology
Chongqing University of Technology
MD simulation of mechanics and pyrolysis mechanism of GAP/N 100 crosslinking system
| DOI: | 10.11809/bqzbgcxb2024.05.002 |
| Keywords: | glycidyl azide polymer; multi functional isocyanate; crosslinking; molecular dynamics; mechanical properties; pyrolysis mechanism |
| Abstract: | In order to investigate the mechanical properties, thermal decomposition mechanism and main product information of a three dimensional reticulated polymer formed by crosslinking multi functional isocyanate (N 100) with glycidyl azide polymer (GAP) , this work firstly used the perl language in combination with molecular dynamics simulation software to write a script that can realize the crosslinking of GAP and N 100, established models of GAP/N 100 with different crosslinking conversions and predicted the mechanical properties of crosslinked system, and then the reactive molecular dynamics was used to simulate the pyrolysis mechanism and product information. The results demonstrated thata series of crosslinking models with different crosslinking conversions can be obtained by the self programmed script, and the final crosslinking conversion is 96.7%; with the increase of crosslinking conversion, the young’s modulus, shear modulus, and bulk modulus of the GAP/N 100 system all gradually enhanced. Regarding the initial decomposition mechanism during the pyrolysis of the GAP/N 100 system, it involved the shedding of azide groups and the decomposition of the carbon skeleton. The activation energy (Ea) for the pyrolysis reaction was found to be 13.411 kJ/mol, and the pre exponential factor A was calculated to be 0099 1/ps -1 . The primary products of the pyrolysis were N2, H2, H2O, and NH3, with the main intermediate product being CH2O. |
| Published: | 2024-05-31 |