2023
DOI: 10.1021/acs.langmuir.3c01601
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Effect of Modified Cellulose Nanocrystals on the Structure of Calcium Silicate Hydrate Studied by Molecular Dynamics Simulation and Experiment

Qichang Fan,
Yuanyuan Zheng,
Yiming Liu
et al.

Abstract: The interfacial bonding of the four cellulose nanocrystals (CNCs) and calcium silicate hydrate (C−S−H) in vacuum and solution conditions was analyzed by molecular dynamics simulation. The binding energies were calculated, and the sources of interface strength were analyzed by the formation and lifetime of hydrogen bonds. The adsorption between CNC/ C−S−H was characterized by the movement of interfacial atoms and CNC's adsorption conformation. The types of the functional group determine the bonding of the CNC/C… Show more

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