Molecular Simulation of Oxygen Sorption and Diffusion in the Poly (lactic acid)

摘要: Abstract Grand canonical Monte Carlo and molecular dynamics simulation methods are used to simulate oxygen sorption diffusion in amorphous poly(lactic acid) (PLA). The simulated solubility coefficient of is close experimental data obtained from the quartz crystal microbalance but much higher than those time-lag method. This discrepancy explained by using dual-mode model. It found that PLA predominantly Langmuir type controlled, i.e. , through process filling holes. method only takes into account molecules participate whereas a large proportion trapped void have little chance execute hopping due glassy nature at room temperature. reasonably decreases linearly with increasing relative humidity while its firstly then increases as function humidity.