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以纤维素Iβ为研究对象,通过分子模拟的方法,分别对其在有氨环境和无氨环境下的性能变化进行了仿真分析,主要包括对纤维素末端距、氨分子的扩散运动及氨分子与纤维素的氢键作用的研究.结果表明:氨分子的加入使得纤维素链的末端距增大,改善了纤维素链的柔顺性,合理的解释了“液氨整理可以用来改善棉麻纤维的柔顺性”的普遍共识;氨分子在纤维素中的均方位移和扩散系数随着温度的提高而变大,温度从298 K升高到398 K,氨分子的扩散系数增大87.8%,所以液氨整理过程中相应升高温度可以减少浸泡时间,提高生产效率;氨分子与纤维素形成的氢键,使得系统内的氢键总数增加,纤维素链内氢键数基本不变,但削弱了纤维素链间的氢键作用,加剧了纤维素链的运动,体现出良好的溶胀性能.
Taking cellulose Iβ as the research object, the molecular simulation method was used to simulate the changes of the properties of the cellulose Iβ in ammonia-free environment and ammonia-free environment respectively. The main conclusions are as follows: cellulose terminal distance, ammonia diffusion and ammonia molecule The results showed that the addition of ammonia molecules increased the terminal distance of cellulose chains and improved the flexibility of the cellulose chains. It is reasonable to explain that liquid ammonia finishing can be used to improve cotton The flexibility of hemp fibers "; the mean square displacement and diffusion coefficient of ammonia molecules in cellulose become larger as the temperature increases, the temperature increases from 298 K to 398 K, the diffusion coefficient of ammonia molecules increases 87.8%, so the liquid ammonia finishing the corresponding increase in temperature can reduce the soaking time, improve production efficiency; ammonia molecules formed with cellulose and hydrogen bonds, making the total number of hydrogen bonds within the system increases, the number of hydrogen bonds within the cellulose chain is basically not Change, but weakened the hydrogen bonding between the cellulose chains, exacerbating the movement of the cellulose chain, showing good swelling properties.