Ultrafast dynamics and scattering of protic ionic liquids induced by XFEL pulses

Abstract

This radiation damage study uses a hybrid approach combining molecular dynamics with non-thermal plasma simulations to follow the femtosecond dynamics and X-ray scattering from a protic ionic liquid as it is investigated by an intense XFEL pulse.

Abstract

X-rays are routinely used for structural studies through scattering, and femtosecond X-ray lasers can probe ultrafast dynamics. We aim to capture the femtosecond dynamics of liquid samples using simulations and deconstruct the interplay of ionization and atomic motion within the X-ray laser pulse. This deconstruction is resolution dependent, as ionization influences the low momentum transfers through changes in scattering form factors, while atomic motion has a greater effect at high momentum transfers through loss of coherence. Our methodology uses a combination of classical molecular dynamics and plasma simulation on a protic ionic liquid to quantify the contributions to the scattering signal and how these evolve with time during the X-ray laser pulse. Our method is relevant for studies of organic liquids, biomolecules in solution or any low- Z materials at liquid densities that quickly turn into a plasma while probed with X-rays.