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

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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

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

Journal of applied polymer science, December 20, 2021, Letnik: 138, Številka: 48

Journal Article

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.

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Dostop do baze podatkov JCR je dovoljen samo uporabnikom iz Slovenije. Vaš trenutni IP-naslov ni na seznamu dovoljenih za dostop, zato je potrebna avtentikacija z ustreznim računom AAI.

Leto	Faktor vpliva		Izdaja		Kategorija		Razvrstitev
Leto	JCR	SNIP	JCR	SNIP	JCR	SNIP	JCR	SNIP

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Vnos na polico

Dodajanje gradiva na polico je uspelo.

Dodajanje gradiva na polico je spodletelo.

Dodajanje gradiva na polico ni bilo potrebno.

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