X-Ray Solution Scattering Simulator

Proof of concept web interface for X-ray solution scattering simulation

Simulation Pipeline

Combine solute structural changes with solvent thermal response

Solute Difference

Compute intensity difference between excited and ground state molecular structures

\Delta I = I_{\text{exc}} - I_{\text{gnd}}

Solvent Response

Account for thermal expansion from pump laser energy deposition

\frac{\partial S}{\partial T} \cdot \Delta T

Combined Signal

Predict the total difference scattering as measured at the detector

\Delta S \approx \alpha \Delta S_{\text{sol}} + \Delta S_{\text{slv}}

Image Recreation

Simulate detector images based on detector information (geometry, masks, etc...) and combined scattering signal

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Set up all parameters needed for accurate scattering predictions

Molecular Structures

Upload XYZ for ground and excited states. Supports arbitrary molecular geometries.

Solvent Library

Pre-loaded $\partial S/\partial T$ data for common solvents with temperature-dependent response curves.

Pump Parameters

Configure photon energy, excited state energy, and excitation fraction ( $\alpha$ ) for your optical pump.

Detector Geometry

Support for European XFEL detectors with configurable sample-detector distance.