Abstract

The Martini coarse-grained force field is one of the most popular coarse-grained models for molecular dynamics (MD) modelling in biology, chemistry, and material science. Recently, a new force field version, Martini 3, had been reported with improved interaction balance and many new bead types. Here, we present a new cellulose nanocrystal (CNC) model based on Martini 3. The calculated CNC structures, lattice parameters, and mechanical properties reproduce experimental measurements well and provide an improvement over previous CNC models. Then, surface modifications with COO− groups and interactions with Na+ ions were fitted based on the atomistic MD results to reproduce the interactions between surface-modified CNCs. Finally, the colloidal stability and dispersion properties were studied with varied NaCl concentrations and a good agreement with experimental results was found. Our work brings new progress toward CNC modelling to describe different surface modifications and colloidal solutions that were not available in previous coarse-grained models.

Details

Title
Martini 3 model of surface modified cellulose nanocrystals: investigation of aqueous colloidal stability
Author
Pang, Jiu 1   VIAFID ORCID Logo  ; Mehandzhiyski, Aleksandar Y. 1   VIAFID ORCID Logo  ; Zozoulenko, Igor 1   VIAFID ORCID Logo 

1  Linköping University, Laboratory of Organic Electronics and Wallenberg Wood Science Center, Department of Science and Technology, Norrköping, Sweden (GRID:grid.5640.7) (ISNI:0000 0001 2162 9922) 
Pages
9493-9509
Publication year
2022
Publication date
Dec 2022
Publisher
Springer Nature B.V.
ISSN
09690239
e-ISSN
1572882X
Source type
Scholarly Journal
Language of publication
English
DOI
https://doi.org/10.1007/s10570-022-04863-5
ProQuest document ID
2731290003
Copyright
© The Author(s) 2022. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.