. Classical molecular dynamics simulations with models benchmarked to these DFT interaction energies were then used to investigate solvation under bulk solvent conditions. In mixed organic-aqueous conditions, we find that the behavior in the phosphate solvation shell is dependent on the solvent and protonation state. More specifically, none of the three organic solvents consistently disrupts the hydration shell of the phosphates, which would correlate with the experimental findings. Ultimately, this suggests that the influence of the organic solvent on the solvation shell of the phosphate ions may not contribute significantly to the improved synthesis of CaP.
Stephenson et al. (Wed,) studied this question.