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Electric interfacial layer of modified cellulose nanocrystals in aqueous electrolyte solution : predictions by the molecular theory of solvation

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Academic year: 2021

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Figure 1c. The layers are inner (red), intermediate (green), and outer (blue). Every cellulose polymer chain in the crystal
Table 2. Aqueous NaCl Solution Density (ρ), Molality ( b ), Molarity ( c ), and Debye Screening Length ( k −1 ) Calculated as k −1 (nm) = 0.304/( I ( M )) 1/2 , 62 Where I Is the Ionic Strength (mol/L) ρ, g/cm 3 b, mol/kg c, mol/L k −1 , nm 0.997269 0.005
Figure 4. Free energy of the CNC q particles with charge q in aqueous NaCl solutions of molality b (mol/kg) in the initial structure as well as after 100 ps and 7 ns of MD sampling
Figure 6. Change in the solvation free energy Δ μ solv with particle charge q for CNC particles in pure water (left panel) and in aqueous NaCl solution at concentrations of 0.005−0.250 mol/kg (right panel), compared to μ solv of neutral CNC particles in pu
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