The effect of the degree of substitution on the solubility of cellulose acetoacetates in water: A molecular dynamics simulation and density functional theory study
Wei Wu, Yang Yang, Bijia Wang, Liduo Rong, Hong Xu, Xiaofeng Sui, Yi Zhong, Linping Zhang, Zhize Chen, Xueling Feng, Zhiping Mao
Topics & Concepts
ChemistrySolvationSolubilityHydrogen bondMolecular dynamicsMoleculeDensity functional theoryAqueous solutionComputational chemistryvan der Waals forceSolvation shellCelluloseImplicit solvationSolvophobicOrganic chemistryCrystallographyAdvanced Cellulose Research StudiesLignin and Wood ChemistryMaterial Dynamics and Properties