Coarse-grained model of the native cellulose $$\hbox {I}\alpha$$ I α and the transformation pathways to the $$\hbox {I}\beta$$ I β allomorph

摘要: All-atom simulations are used to derive effective parameters for a coarse-grained description of the crystalline cellulose $$\hbox {I}\alpha$$ . In this description, glucose monomers represented by C4 atoms and non-bonded interactions within sheets between Lennard-Jones interactions. The determined two methods: Boltzmann inversion through monitoring energies associated with changes degrees freedom. We find that stiffness-related nearly same as {I}\beta$$ allomorph. However, terms placed differently weaker leading an overall lower energy, free compared apply determine amorphous transition states room-temperature conversion process allomorphs characterize interface forms allomorphs.