Martini 3 model of surface modified cellulose nanocrystals: investigation of aqueous colloidal stability

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