852905.fig.0010
Figure 10: The measured X-ray pair distribution function for liquid (black solid line, top) compared to that calculated from a molecular dynamics simulation (red dotted line, top) both truncated at a = 19 Å−1 and Fourier transformed (F.T.) with the same Lorch modification function applied. The bottom set of curves shows the individual X-ray weighted partial pair distribution functions calculated directly from the MD simulation box [56].