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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 theelectrons through various atomic processes and creating high-energy-densityplasma, i.e., warm or hot dense matter. The resulting system consists of atomsin various electronic configurations, thermalizing on sub-picosecond topicosecond timescales after photoexcitation. We present a simulation study ofx-ray-heated solid-density matter. For this we use XMDYN, a Monte-Carlomolecular-dynamics-based code with periodic boundary conditions, which allowsone to investigate non-equilibrium dynamics. XMDYN is capable of treatingsystems containing light and heavy atomic species with full electronicconfiguration space and 3D spatial inhomogeneity. For the validation of ourapproach we compare for a model system the electron temperatures and the ioncharge-state distribution from XMDYN to results for the thermalized systembased on the average-atom model implemented in XATOM, an ab-initio x-ray atomicphysics toolkit extended to include a plasma environment. Further, we alsocompare the average charge evolution of diamond with the predictions of aBoltzmann continuum approach. We demonstrate that XMDYN results are in goodquantitative agreement with the above mentioned approaches, suggesting that thecurrent implementation of XMDYN is a viable approach to simulate the dynamicsof x-ray-driven non-equilibrium dynamics in solids. In order to illustrate thepotential of XMDYN for treating complex systems we present calculations on thetriiodo benzene derivative 5-amino-2,4,6-triiodoisophthalic acid (I3C), acompound of relevance of biomolecular imaging, consisting of heavy and lightatomic species.

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