Macromolecular structural response of Wender coal under tensile stress via molecular dynamics

Abstract

Forty Wender coal macromolecular structures were constructed into a polymer cell, which was stretched with the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), and Gaussian was used to determine the dissociation energies. The following was learned: the coal macromolecular structure gradually breaks down to form free radicals under tensile stress and micromolecule shedding. Connected and crackable bonds restrict each other, as the breaking of one bond results in the attached bond no longer breaking. The bond breaking sequence was determined according to the chemical bond dissociation energies as aliphatic ether > alkane side chain > aromatic ether > aromatic side chain. The order in which bonds break in each molecule is not consistent with dissociation energy since it is controlled by both the dissociation energy and the angle between the bond length direction and tensile stress direction. As a result, bonds can overcome the energy barrier at certain angles.