The AIMD simulations enable the atomic-level mechanisms that occur in amorphous sorbitol to be uncovered. For example, the vibrational dynamics of the system can be determined via the Fourier transform of the dipole-moment autocorrelation function , and the results are in good agreement with the experimental data (Figure (b)), providing validation in the utilised theoretical model. Furthermore, the calculations can provide information that is difficult to obtain experimentally, for example the average hydrogen bond distance as a function of temperature (Figure ), which also follows the trend described in Figure .