, corresponding to the local structure within the first solvation shell. We evaluate the agreement of the AIMD predicted structure factor with neutron measurements to be R χ = 7.7% for the neutron S n (Q). However, AIMD-simulated spectra show significant differences in the peak heights and distances for Q < 4 Å -1 , showing inaccurate predictions of bond lengths and coordinations of intermediate range structures. This is due to the small cell limitations of AIMD simulations, in which intermediate structures interact with their self-images across periodic boundary conditions. These limitations cause AIMD simulations to produce an artificial cutoff on the intermediate range structure, which are better represented in NNMD simulations due to larger cell sizes.