Comparative study on interaction of N-PBS and cellulose derivatives by dynamic simulation

Novel liquid bio-composites were successfully prepared by blending the N-methyl diethanolamine (N-MDEA) modified poly (butylene succinate) (N-PBS) and carboxy-methylated cellulose (CMC) or hydroxyl-ethyl cellulose (HEC) in solution. In order to reveal the interaction mechanism between N-PBS and cellulose derivatives, the mixing energy and interaction parameter of (N-PBS)-CMC and (N-PBS)-HEC were calculated using molecular dynamics simulation. In addition, the interaction mechanism of composites was explained using Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), and scanning electron microscopy (SEM). The molecular dynamics simulation results indicated that the hydrogen bonding, physical absorption, and electrostatic interaction produced between –OH, –OCO–, –COOH, and –N–CH2– functional groups. The (N-PBS)-HEC composite displayed more stable system than that of (N-PBS)-CMC composite. The results were explained using absorption peak of functional groups in FTIR and the binding energy distribution change of C1s, O1s, and N1s elements in XPS and smooth surface between N-PBS and HEC.