研究目的
Investigating the effect of the acetyl groups of cellulose acetate on its intrinsic birefringence and its wavelength dependence using density functional theory.
研究成果
The calculations suggest that the intrinsic birefringence of cellulose acetate films depends on the degree of substitution and the conformations of the acetyl group at C6. The results are in good qualitative agreement with experimental values, indicating that conformational variety and/or its control are important factors in the design of optical films using carbohydrate polymers.
研究不足
The study is limited to computational models and does not account for the effects of crystalline and amorphous parts in real films, solvent and/or moisture effects, and inter-chain hydrogen bonds between polymer molecules.
1：Experimental Design and Method Selection:
Density functional theory (DFT) was used to investigate the effect of acetyl groups on the intrinsic birefringence of cellulose acetate. Seven types of CA repeating-unit models differing in their degree of substitution (DS) and substitution sites were used.
2：Sample Selection and Data Sources:
The models were based on cellulose acetate with varying degrees of substitution and substitution sites.
3：List of Experimental Equipment and Materials:
Computational models of cellulose acetate with different degrees of substitution and substitution sites.
4：Experimental Procedures and Operational Workflow:
The intrinsic birefringence and its wavelength dependence were calculated using DFT. The models were optimized and their vibrational frequencies were calculated to confirm their stationary structure.
5：Data Analysis Methods:
The components of the polarizability tensor were calculated, and the intrinsic birefringence was evaluated using the Lorentz-Lorenz equation.
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