Parameterization of classical nonpolarizable force field for hydroxide toward the large-scale molecular dynamics simulation of cellulose in pre-cooled alkali/urea aqueous solution

作者：Chen, Yu; Fu, Xiaotong; Yu, Shuxian; Quan, Kun; Zhao, Changjun; Shao, Ziqiang; Ye, Dongdong^*; Qi, Haisong; Chen, Pan^*

来源：Journal of Applied Polymer Science, 2021, 138(48): e51477.

DOI：10.1002/app.51477

• cellulose and other wood products
• polysaccharides
• structure-property relationships
• theory and modeling

The empirical force fields (FFs) based on molecular dynamics (MD) simulation studying the dissolution mechanism of cellulose in cold alkali solution suffers the lacking of reliable classical FFs for hydroxide. By a simple adjustment, we transferred one available polarizable force field (FF) of hydroxide into a nonpolarizable one and combined it with GORMOS FF. Simulation based on these parameters provided accurate hydration spheres and solution structure of hydroxide that is comparable to the polarizable one, providing an opportunity for the large-scale MD simulation of the long cellulose chain in alkali/urea system for the study of dissolution and regeneration as well as mercerization process.

• 单位
  江南大学; 北京理工大学