Microscopic Mechanism of Cellulose Bond Breaking and Bonding Based on Molecular Dynamics Simulation
The ReaxFF molecular dynamics simulation and Monte Carlo method were adopted to analyze the pyrolysis process of cellulose in insulating papers from the perspective of microscopic atom. Molecular dynamics failed to continuously describe the motion behavior of an atom. According to this principle, th...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
IEEE
2019-01-01
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| Series: | IEEE Access |
| Subjects: | |
| Online Access: | https://ieeexplore.ieee.org/document/8928537/ |