Molecular dynamics studies on the aggregating behaviors of cellulose molecules in NaOH/urea aqueous solution

Gang Liu,Wei Li,Liangliang Chen,Xin Zhang, Dechuang Niu,Yuyan Chen,Shiling Yuan,Yiling Bei,Qingzeng Zhu

Colloids and Surfaces A: Physicochemical and Engineering Aspects（2020）

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摘要

•A MD simulation was used to study the cellulose dissolution in NaOH/urea solution.•All components, including cellulose, NaOH and urea were combined into one model.•The evolution of cellulose aggregated structure in NaOH/urea solution was studied.•The aggregation behaves of solvent particles around cellulose was well revealed.

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关键词

MD simulation,Cellulose,Dissolution,NaOH/urea aqueous solution

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