Development and molecular dynamics simulation of green natural rubber composites with modified sisal microcrystalline cellulose

Abstract

In this study, green composites were prepared using natural rubber (NR) as the matrix and the sisal microcrystalline cellulose (MCC) as the filler. Three modifying agents oleic acid (OA), γ-aminopropyltriethoxylsilane (KH550), and bis-γ-(triethoxysilylpropyl)-tetrasulfide (Si69) were individually tested to modify the MCC to improve the interfacial compatibility of the NR and MCC. Combined with modern instrumental analysis technology and molecular dynamics simulation, the reinforcing effect and microscopic mechanism of modified MCC on NR were analyzed. The structure-activity relationship of NR and MCC composites was further revealed, and the interaction between the two components was clarified. At the same time, the reinforcing and compatibilizing effect of three kinds of modified MCC in NR matrix were also revealed. The results showed that the properties of NR/Mod-MCC composites were better than those of NR/MCC composites, where NR/OA-MCC presented the highest tensile strength, followed by NR/Si69-MCC. In addition, NR/Si69-MCC exhibited higher elongation at break and NR/KH550-MCC exhibited higher vulcanization characteristics. Molecular model systems were constructed through molecular dynamics simulation to investigate the interactions between the three modified cellulose molecules and the NR molecules.OA-cellulose has a better interaction with NR than KH550-cellulose and Si69-cellulose, The simulation results were consistent with the experimental results.

Mapping the progress in natural fiber reinforced composites: Preparation, mechanical properties, and applications

“…[4,5,[120][121][122][123] Cellulose based fibers consist excellent aspect ratio, good strength also their size is nanoscale label with vast surface area. [124][125][126] Table 2 shows the chemical composition of numerous NFs. Figure 3 shows different chemical structures of NFs.…”

Recent progress in thermal and acoustic properties of natural fiber reinforced polymer composites: Preparation, characterization, and data analysis

“…The three main components of natural fiber are cellulose, hemicellulose, and lignin, along with a few auxiliary elements like extractives (i.e., pectin, wax, ash). [162][163][164][165] The cellulose, which is extremely crystalline and contains glucose molecules linked together in linear chains, and the hemicellulose is a polysaccharide, serve as a binding matrix connecting micro cellulose fibrils and make the primary structural element of the fiber cell, respectively. It is generally known that the chemical composition of natural fibers varies greatly as a result of the variety of their sources and types.…”

Performance of thermally conductive NR composites reinforced with stearic acid‐modified microcrystalline cellulose: A combined experimental and molecular dynamic simulation study

“…When choosing a suitable polymerization degree of the cellulose molecular chain model, it has a certain randomness. [24][25][26][27][28] According to the relevant literature, 22 in this work, the degree of cellulose polymerization was set to 10. In view of no stripping treatment was performed on BN in the actual experiments, a square double-layer two-dimensional hexagonal layered structure of h-BN with dimensions of 25 Å was employed (Figures 3 and 4A).…”

“…40 This theory distinguishes between the volume occupied by the internal molecules and the free volume between molecules. 22 The FFV can be calculated using Equation ( 6) 41 FFV ¼ where V free represents the free volume of the composite system, and V occupy represents the occupied volume of the composite component (Figure 9A,B). The Fractional free volume of a material generally depends on the interactions between molecules.…”