Figure 5.

Computed (a) densities, (b) thermodynamic factors, (c) shear viscosities, (d) self-diffusivities of sucrose, (e) self-diffusivities of water, and (f) Fick (mutual) diffusion coefficients for water–sucrose mixtures as a function of the mass fraction of sucrose. Temperature and pressure are 298 K and 1 atm, respectively. The results of the original OPLS force field²⁵ are shown by blue circles. The results of refined OPLS force field (scaled LJ energy parameters and partial atomic charges of all atoms of sucrose by factors of 0.8 and 0.95, respectively) are shown by red squares. Lines represent experimental data for (a) densities (solid,⁸⁴ dashed⁸⁵), (b) thermodynamic factors (solid,⁸² dashed⁸³), (c) shear viscosities (solid,⁸⁰ dashed⁸¹), (d) self-diffusivities of sucrose (solid,⁸¹ dashed⁸⁶), (e) self-diffusivities of water (solid⁸¹), and (f) Fick diffusion coefficients (solid,⁸⁷ dashed⁸⁸). Error bars indicate 95% confidence intervals.