On the feasibility of nanocrystal imaging using intense and ultrashort 1.5 {\AA} X-ray pulses

TL;DR

This paper explores the potential and limitations of using intense, ultrashort X-ray pulses from X-ray lasers for nanocrystal imaging, aiming to enable structural studies of single molecules and nanocrystals while addressing radiation damage.

Contribution

It provides a theoretical analysis of nanocrystallography with ultrashort X-ray pulses, including ionization dynamics and conditions for successful imaging.

Findings

Identifies conditions for effective ultrafast nanocrystallography.

Simulates ionization effects in urea nanocrystals.

Establishes limits based on fluence and pulse duration.

Abstract

Structural studies of biological macromolecules are severely limited by radiation damage. Traditional crystallography curbs the effects of damage by spreading damage over many copies of the molecule of interest. X-ray lasers, such as the recently built LINAC Coherent Light Source (LCLS), offer an additional opportunity for limiting damage by out-running damage processes with ultrashort and very intense X-ray pulses. Such pulses may allow the imaging of single molecules, clusters or nanoparticles, but coherent flash imaging will also open up new avenues for structural studies on nano- and micro-crystalline substances. This paper addresses the theoretical potentials and limitations of nanocrystallography with extremely intense coherent X-ray pulses. We use urea nanocrystals as a model for generic biological substances and simulate primary and secondary ionization dynamics in the crystalline sample. Our results establish conditions for ultrafast nanocrystallography diffraction experiments as a function of fluence and pulse duration.