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

Abstract

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.

Aesthetic Cellulose Filaments with Water-Triggered Switchable Internal Stress and Customizable Polarized Iridescence Toward Green Fashion Innovation

“…An aqueous alkali–urea solution was used to dissolve the cotton linter pulp and prepare the regenerated cellulose solution. Typically, dissolution involves the formation of solvent complexes that wrap the cellulose molecular chains and destroy the noncovalent bond interactions between these chains . Subsequently, the cellulose solution was precross-linked using epichlorohydrin and injected into wet spinning equipment (Figure a; Supporting Information (SI), Figure S1) for the continuous spinning of the ACFs.…”

“…Typically, dissolution involves the formation of solvent complexes that wrap the cellulose molecular chains and destroy the noncovalent bond interactions between these chains. 38 Subsequently, the cellulose solution was precross-linked using epichlorohydrin and injected into wet spinning equipment (Figure 1a; Supporting Information (SI), Figure S1) for the continuous spinning of the ACFs. The ACFs had dual-cross-linking networks and exhibited high light transmission under brightfield illumination (SI, Figure S2).…”

One-Step Treatment for Upgrading Bleached Bamboo Pulp to Dissolving Pulp High Solvency in Green Alkali/Urea Aqueous Solution

“…However, cellulose is difficult to dissolve in common solvents, resulting from its unique microcrystal structures and strong hydrogen-bonding networks of an intra- and intermolecular nature [ 6 , 7 , 8 ]. Currently, numerous dissolution systems of cellulose have been reported, such as NaOH/CS 2 [ 9 ], N-methylmorpholine-N-oxide (NMMO) [ 10 ], ionic liquids (ILs) [ 11 , 12 ], alkali/urea [ 13 , 14 ], and lithium chloride/dimethylacetamide (LiCl/DMA C ) [ 15 , 16 ]. Even though NaOH/CS 2 is widely used to produce viscose, the process is time-consuming, has high energy consumption, and produces toxic by-products [ 17 ].…”