Interfacial Adhesion of Polylactic Acid on Cellulose Surface: A Molecular Dynamics Study

Abstract

Interfacial bonding and adhesion mechanisms are important in determining the final properties of the polymer composite. Molecular dynamics (MD) simulations have been used to characterize the interfacial structure and adhesion behavior of crystalline cellulose planes in contact with polylactic acid. The structure of the PLA at the interface exhibits a shape that can accommodate the structure of the cellulose surface. The adhesion between the PLA and the cellulose surface is affected by the polarity of the functional groups and the surface roughness. The improved adhesion is primarily due to hydrogen bonds formed between the cellulose and PLA molecular chains. Cellulose planes with higher molecular protrusions and greater surface roughness produce stronger adhesion to PLA due to enhanced hydrogen bonding. This study provides a basic insight into the interfacial mechanisms of PLA and cellulose surfaces at the molecular level.

Impacts of cellulose nanofibers on the morphological behavior and dynamic mechanical thermal properties of extruded polylactic acid/cellulose nanofibril nanocomposite foam

“…In order to predict and improve the overall properties of the nanocomposite, it is necessary to understand the structural and dynamic properties of the nanofiller and matrix in the interfacial region. According to Ren et al, 71 PLA tends to approach cellulose surfaces due to the presence of double‐bonded oxygen atoms in the ‐COO group.…”

Switchable Adhesion: On‐Demand Bonding and Debonding

“…Molecular dynamics is a class of computer simulation methods for statistical mechanical systems, which is suitable for characterizing the interfacial structure and interaction. [ 71 , 72 ] Considering the adhesion energy equaled to the interacting energy of adhesive and adhered, the adhesion energy can be evaluated by: …”

“…Molecular dynamics is a class of computer simulation methods for statistical mechanical systems, which is suitable for characterizing the interfacial structure and interaction. [ 71,72 ] Considering the adhesion energy equaled to the interacting energy of adhesive and adhered, the adhesion energy can be evaluated by: $$\begin{equation}{E_{{\rm{(adhesion)}}}}{\rm{ = }}{E_{{\rm{(total)}}}} - {\rm{ }}{E_{{\rm{(adhesive)}}}} - {\rm{ }}{E_{{\rm{(adherend)}}}}\end{equation}$$…”

Supramolecular Interactions in Hybrid Polylactide Blends—The Structures, Mechanisms and Properties

“…Various factors should be taken into account to predict the overall effect. Molecular dynamics simulations characterized the interfacial structure and adhesion behaviour of crystalline nanocellulose in contact with polylactic acid [ 78 ]. It was found that adhesion between PLA and the surface of cellulose nanofibers is affected not only by the polarity of the functional groups and hydrogen bonds between CNC and PLA but also the surface roughness.…”