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Parameterization of classical nonpolarizable force field for hydroxide toward the large‐scale molecular dynamics simulation of cellulose in pre‐cooled alkali/urea aqueous solution
Author(s) -
Chen Yu,
Fu Xiaotong,
Yu Shuxian,
Quan Kun,
Zhao Changjun,
Shao Ziqiang,
Ye Dongdong,
Qi Haisong,
Chen Pan
Publication year - 2021
Publication title -
journal of applied polymer science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.575
H-Index - 166
eISSN - 1097-4628
pISSN - 0021-8995
DOI - 10.1002/app.51477
Subject(s) - molecular dynamics , dissolution , aqueous solution , cellulose , alkali metal , force field (fiction) , hydroxide , urea , chemistry , thermodynamics , computational chemistry , materials science , chemical engineering , inorganic chemistry , organic chemistry , physics , quantum mechanics , engineering
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.