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

Abstract

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-CH 2 -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.

Polyoxometalate Immobilized on Graphene via Click Reaction for Simultaneous Dismutation of H2O2 and Oxidation of Sulfur Mustard Simulant

“…For GO–CCH, the peak located at 289 eV corresponding to O–CO disappears completely, and new peaks were observed at 286.7 and 284.9 eV due to C–N and CC after the hydroxylamine condensation reaction between −COOH of GO–COOH and −NH 2 of APPE. After the “click reaction” with SiW 10 Cu 2 (N 3 ) 2 , the peak at 285.4 eV corresponding to C–N–NN was observed in the C 1s spectrum, and this peak is due to the “click reaction” between −CCH of APPE and −NN + =N – – (−N 3 ) of SiW 10 Cu 2 (N 3 ) 2 . , Moreover, in the N 1s spectrum (Figure b), GO–CO–NH–CCH results in one peak at 399.8 eV, corresponding to −CO–NH– . The SiW 10 Cu 2 /GO­(15) spectrum contains peaks at 398.4, 399.4, and 400.1 eV corresponding to −NN–, −CO–NH–, and −N– (sp 3 N), respectively. , Furthermore, the Si 2p, W 4f, and Cu 2p peaks for SiW 10 Cu 2 /GO are located at 101.8, ∼35, and ∼934 eV, respectively, indicating the existence of SiW 10 Cu 2 on graphene (Figure S5d).…”

“…After the "click reaction" with SiW 10 Cu 2 (N 3 ) 2 , the peak at 285.4 eV corresponding to C−N−NN was observed in the C 1s spectrum, and this peak is due to the "click reaction" between −CCH of APPE and −N N + =N − − (−N 3 ) of SiW 10 Cu 2 (N 3 ) 2 . 32,33 Moreover, in the N 1s spectrum (Figure 4b), GO−CO−NH−CCH results in one peak at 399.8 eV, corresponding to −CO−NH−. 34 The SiW 10 Cu 2 /GO (15) spectrum contains peaks at 398.4, 399.4, and 400.1 eV corresponding to −NN−, −CO−NH−, and −N− (sp 3 N), respectively.…”

Compatibility and mechanical properties of gelatin‐filled polybutylene succinate composites

“…X‐ray photoelectron spectroscopy is an advanced analytical technique for studying elemental composition and content, chemical state, and chemical bond information . The further characterization of the composite films was conducted by applying X‐ray photoelectron spectroscopy.…”