Effects of amino silicone oil modification on properties of ramie fiber and ramie fiber/polypropylene composites

•Ramie fiber (RF) changed to be hydrophobic after amino silicone oil modification.•Mechanical properties of RF/PP composites improved after fiber being modified.•NHO and OHN hydrogen bonds formed at the interface of modifier and fiber.•Amino silicone molecular interacts with cellulose in a preferred orientation.

The effects of amino silicone oil modification on the properties of ramie fiber and ramie/polypropylene composites were investigated with experiments and molecular dynamics simulation. First, the effects of amino silicone oil treatments on the properties of ramie and ramie/polypropylene composites were investigated by experiments. The results indicated that the amino silicone oil modification can change the surface properties of ramie fiber from hydrophilic to hydrophobic and improve the mechanical properties of ramie/polypropylene composites. And then, the amino silicone oil modification mechanism at atomic and molecular levels was investigated by the molecular dynamics simulation. The simulation work elucidate that the surface modification mechanism can be described as: the amino silicone oil can interact with cellulose by the intermolecular forces, and the molecular chain of amino silicone oil tends to be an orientation that the hydrophobic alkyl groups project outward and the polar amino groups point to the surface of cellulose. Therefore, the surface of ramie fiber was covered with amino silicone oil, and the surface property of ramie fiber was changed from hydrophilic to hydrophobic. So the surface modification with amino silicone oil can improve the interfacial compatibility between ramie fiber and polymer.

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