The performance changes of cellulose I in the ammonia environment and non-ammonia environment were studied based on molecular dynamics simulation. The end-to-end distance of one cellulose chain

the diffusion behavior of ammonia in cellulose and hydrogen bonds between cellulose and ammonia were investigated. The results indicated that the end-to-end distance of the cellulose chain in ammonia environment got longer than that in non-ammonia condition with improving the flexibility of cellulose chain

which could reasonably interpret the common sense that The treatment of liquid ammonia can be used to improve fiber flexibility. The mean square displacements (MSDs) and diffusion coefficients of ammonia rose with increasing temperatures. When the temperature rose from 298 K to 398 K

the diffusion coefficients of ammonia increased by 87.8%. So the appropriate elevated temperature could reduce the soak time and thus the production efficiency in treatment of liquid ammonia could be improved. The total number of hydrogen bonds in ammonia environment increased due to the forming of hydrogen bonds between ammonia and cellulose I. By adding ammonia

the number of intrachain hydrogen bonds in a cellulose chain remained unchanged

but interchain hydrogen bonds among cellulose chains were weakened

contributing to the stronger movement of cellulose chains and showing a good swelling property of cellulose.