# A molecular-dynamics approach for studying the non-equilibrium behavior of x-ray-heated solid-density matter

## TL;DR

This paper introduces XMDYN, a Monte-Carlo molecular dynamics simulation tool for studying the non-equilibrium behavior of x-ray-heated solid-density matter, validated against other models and applied to complex biomolecular systems.

## Contribution

The paper presents a new simulation approach, XMDYN, capable of modeling non-equilibrium dynamics in x-ray-irradiated solids with full electronic configurations and inhomogeneity.

## Key findings

- XMDYN results agree well with average-atom and Boltzmann models.
- XMDYN accurately predicts electron temperatures and ion charge states.
- Application to complex biomolecular systems demonstrates versatility.

## Abstract

When matter is exposed to a high-intensity x-ray free-electron-laser pulse, the x rays excite inner-shell electrons leading to the ionization of the electrons through various atomic processes and creating high-energy-density plasma, i.e., warm or hot dense matter. The resulting system consists of atoms in various electronic configurations, thermalizing on sub-picosecond to picosecond timescales after photoexcitation. We present a simulation study of x-ray-heated solid-density matter. For this we use XMDYN, a Monte-Carlo molecular-dynamics-based code with periodic boundary conditions, which allows one to investigate non-equilibrium dynamics. XMDYN is capable of treating systems containing light and heavy atomic species with full electronic configuration space and 3D spatial inhomogeneity. For the validation of our approach we compare for a model system the electron temperatures and the ion charge-state distribution from XMDYN to results for the thermalized system based on the average-atom model implemented in XATOM, an ab-initio x-ray atomic physics toolkit extended to include a plasma environment. Further, we also compare the average charge evolution of diamond with the predictions of a Boltzmann continuum approach. We demonstrate that XMDYN results are in good quantitative agreement with the above mentioned approaches, suggesting that the current implementation of XMDYN is a viable approach to simulate the dynamics of x-ray-driven non-equilibrium dynamics in solids. In order to illustrate the potential of XMDYN for treating complex systems we present calculations on the triiodo benzene derivative 5-amino-2,4,6-triiodoisophthalic acid (I3C), a compound of relevance of biomolecular imaging, consisting of heavy and light atomic species.