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![[Figure 1]](yi5089fig1mag.jpg)
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Figure 1
The four signals [solute (solute-only), cage (solute–solvent cross), solvent (solvent-only) and noise] that comprise the difference signal are schematically illustrated. (a) The difference curves corresponding to the four contributing signals and the total signal. (b) Snapshots of solute and solvent molecules for each signal. The snapshot for the solute signal represents the structure change of the solute molecules induced by a pump pulse. The snapshot for the cage signal represents the structure change of the solvent molecules surrounding the solute caused by the structural change of the solute molecules. The snapshot for the solvent signal represents the structural changes due to temperature and density changes of the solvent from heating caused by excited solute molecules. (c) Schematic diagram of the simulation of each signal in S-cube. The solute signal is calculated from the concentration and structure of the reactants and products using the Debye equation. For calculation of the solvent signal, maximum changes of temperature (ΔT) and density (Δρ) are calculated from the energy of the pump laser and the number of light-absorbing solute molecules. Subsequently, the solvent signal is obtained from the sum of each product that are maximum ΔT × (δS/δT)ρ and Δρ × (δS/δρ)T. The noise is acquired by considering the simulation environments and σsolvent. The cage signal can be calculated using the sine Fourier transform from radial distribution functions of MD simulations or the hard-spheres approximation. |
![[Figure 1]](yi5089fig1.jpg)
 | JOURNAL OF SYNCHROTRON RADIATION |
ISSN: 1600-5775
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