Mechanochemically functionalized and fibrillated microcrystalline cellulose as a filler in silicone foam: An integrated experimental and simulation investigation

Kyoungwon Lee; Yoo Lim Sim; Hyeonwoo Jeong; Asell Kim; Yongjin Lee; Sang Eun Shim; Yingjie Qian

doi:10.1016/j.carbpol.2023.121660

Mechanochemically functionalized and fibrillated microcrystalline cellulose as a filler in silicone foam: An integrated experimental and simulation investigation

Carbohydr Polym. 2024 Mar 1:327:121660. doi: 10.1016/j.carbpol.2023.121660. Epub 2023 Dec 11.

Authors

Kyoungwon Lee¹, Yoo Lim Sim², Hyeonwoo Jeong³, Asell Kim⁴, Yongjin Lee⁵, Sang Eun Shim⁶, Yingjie Qian⁷

Affiliations

¹ Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou 510640, PR China; Department of Chemistry and Chemical Engineering, Education and Research Center for Smart Energy and Materials, Inha University, Incheon 22212, South Korea. Electronic address: Kyoungwonlee@umass.edu.
² Department of Chemistry and Chemical Engineering, Education and Research Center for Smart Energy and Materials, Inha University, Incheon 22212, South Korea.
³ Department of Chemistry and Chemical Engineering, Education and Research Center for Smart Energy and Materials, Inha University, Incheon 22212, South Korea. Electronic address: 22201563@inha.edu.
⁴ Department of Chemistry and Chemical Engineering, Education and Research Center for Smart Energy and Materials, Inha University, Incheon 22212, South Korea. Electronic address: 22221488@inha.edu.
⁵ Department of Chemistry and Chemical Engineering, Education and Research Center for Smart Energy and Materials, Inha University, Incheon 22212, South Korea. Electronic address: yongjin.lee@inha.ac.kr.
⁶ Department of Chemistry and Chemical Engineering, Education and Research Center for Smart Energy and Materials, Inha University, Incheon 22212, South Korea. Electronic address: seshim@inha.ac.kr.
⁷ Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou 510640, PR China; Department of Chemistry and Chemical Engineering, Education and Research Center for Smart Energy and Materials, Inha University, Incheon 22212, South Korea. Electronic address: qianyj@ms.giec.ac.cn.

PMID: 38171679
DOI: 10.1016/j.carbpol.2023.121660

Abstract

Fibrillated celluloses have gained significant attention due to their exceptional mechanical properties and eco-friendly characteristics, which make them suitable for various applications. In this study, we designed a precise approach for producing highly fibrillated microcrystalline cellulose (MCC) via ball-milling treatment using four typical silane coupling agents. The empirical data demonstrate that the fibrillization of MCC and the properties of fibrillated MCC are largely affected by the size and geometry of the functional groups of the silanes. After ball-milling, most MCC displayed enhanced e-beam tolerance and thermal stability, whereas the silane loading amount, surface area, and morphology of fibrillated MCC appeared to be random, which was exemplified by the proportional and non-proportional relationship between the loading amount and surface area of methyl silane- and phenyl silane-treated MCC, respectively. Density functional theory calculations and molecular dynamics simulations were employed to obtain the intricate details. The simulation results were in agreement with the experimental results. Finally, fibrillated MCC was incorporated into silicone foams as an additive. The thermal stability of fibrillated MCC with added silicone was greatly improved, and the tensile strength of fibrillated MCC-containing silicone foam was 44.1 and 5.4 times higher than that of the neat and MCC-containing silicone foams, respectively.

Keywords: Ball-milling; DFT calculation; Mechanochemical reaction; Microcrystalline cellulose; Nano-fibrillation; Surface modification.