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Figure 2
Simulation of the differential solution scattering experiment. (a) Top, total coherent scattering intensity from an MD simulation of a 15 mM aqueous solution of [Ru(bpy)3]Cl2 ([I_{\rm coh}^{\rm A}], solid black line) and a corresponding simulation of neat water ([I_{\rm coh}^{\rm B}], dashed gray line); bottom, the total differential coherent scattering intensity (ΔIcoh, solid blue line) along with the differential self-scattering (ΔIself, dashed black line). (b) The differential reduced structure function, ΔF (solid blue line), and its decomposition into Fuu (solid orange line), [\widetilde{F}_{uv}] (dashed green line) and [\Delta\widetilde{F}_{\rm s}] (dotted red line). (c) Further decomposition of [\Delta\widetilde{F}_{\rm s}] (solid red line) into [-\widetilde{F}_{x}] (solid black line) and [\Delta\widetilde{F}_{\rm r}] (dashed gray line).

IUCrJ
Volume 11| Part 3| May 2024| Pages 423-433
ISSN: 2052-2525
https://doi.org/10.1107/S2052252524003282