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X-ray free-electron lasers (XFELs) produce X-ray pulses with high brillianceand short pulse duration. These properties enable structural investigations ofbiomolecular nanocrystals, and they allow resolving the dynamics ofbiomolecules down to the femtosecond timescale. Liquid jets are widely used todeliver samples into the XFEL beam. The impact of the X-ray pulse leads tovaporization and explosion of the liquid jet, while the expanding gas triggersthe formation of shock wave trains traveling along the jet, which may affectbiomolecular samples before they have been probed. Here, we used moleculardynamics simulations to reveal the structural dynamics of shock waves after anX-ray impact. Analysis of the density in the jet revealed shock waves that formclose to the explosion center, travel along the jet with supersonic velocitiesand decay exponentially with an attenuation length proportional to the jetdiameter. A trailing shock wave formed after the first shock wave, similar tothe shock wave trains in experiments. Although using purely classical models inthe simulations, the resulting explosion geometry and shock wave dynamicsclosely resemble experimental findings, and they highlight the importance ofatomistic details for modeling shock wave attenuation.

Molecular Simulations of Liquid Jet Explosions and Shock Waves Induced by X-Ray Free-Electron Lasers