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This contribution discusses challenges in the modeling of formation of the warm dense matter (WDM) state in solids exposed to femtosecond X-ray free-electron laser pulses. It is based upon our previously reported code XTANT (X-ray-induced…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…
ITER-like tungsten Langmuir probes (W DLPs) have been installed and tested at the lower divertor horizontal target composed of flat-type components in EAST. Due to the non-active cooling, transient thermal and stress\strain analyses…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
Pd-Zn intermetallic catalysts show encouraging combinations of activity and selectivity on well-defined active site ensembles. Thermodynamic description of the Pd-Zn system, delineating phase boundaries, and enumerating site occupancies…
High-power inductively coupled plasma (ICP) wind tunnels are widely used to reproduce high-enthalpy environments relevant to atmospheric entry and hypersonic testing. Despite their importance, radiative heat transfer in ICP facilities is…
The current status of various thermal and statistical descriptions of particle production in the ultra-relativistic heavy-ion collisions experiments is presented in detail. We discuss the formulation of various types of thermal models of a…
A new code called VAAQP (Variational Average-Atom in Quantum Plasmas) is reported. The model as well as main results of previous studies are briefly recalled. The code is based on a new fully variational model of dense plasmas at…
Atmospheric pressure helium plasmas are investigated through molecular dynamics simulations at room temperature (300 K) for various ionization fractions ($\chi_i = 10^{-1} - 10^{-5}$) in the strongly coupled regime (ion coupling parameter,…
Hydrogen Balmer lines are commonly used as spectroscopic effective temperature diagnostics of late-type stars. However, the absolute accuracy of classical methods that are based on one-dimensional (1D) hydrostatic model atmospheres and…
We present a new model of warm dense matter that represents an intermediate approach between the relative simplicity of ''one-ion'' average atom models and the more realistic but computationally expensive ab initio simulation methods.…
We present an approach to extend plasma transport theory into the Warm Dense Matter (WDM) regime characterized by moderate Coulomb coupling and electron degeneracy. It is based on a recently proposed closure of the BBGKY hierarchy that…
The effects of radiation on the structure of shocks in a fully-ionized plasma are investigated by solving the steady-state fluid equations for ions, electrons, and radiation. The electrons and ions are assumed to have the same bulk velocity…
The kinetic Boltzmann equation is used to model the non-equilibrium ionization phase that initiates the evolution of atomic clusters irradiated with single pulses of intense vacuum ultraviolet radiation. The duration of the pulses is < 50…
We develop a wave packet molecular dynamics framework for modeling the structural properties of partially-ionized dense plasmas, based on a chemical model that explicitly includes bound state wavefunctions. Using hydrogen as a…
A multi-species magnetized collisional nonthermal plasma system containing inertial ion species, non-inertial electron species following nonthermal $\kappa-$ distribution, and immobile dust particles, is considered to examine the…
The two-phase thermodynamic (2PT) model {[}J. Chem. Phys., \textbf{119}, 11792 (2003){]} provides a promising paradigm to efficiently determine the ionic entropies of liquids from molecular dynamics (MD). In this model, the vibrational…
Analytical studies of light bending in a dispersive medium near compact objects, e.g., black holes or neutron stars, are most challenged by a suitable definition of the medium. The most realistic model would be a hot magnetized plasma. In…
Explosive phenomena are known to trigger a wealth of shocks in warm plasma environments, including the solar chromosphere and molecular clouds where the medium consists of both ionised and neutral species. Partial ionisation is critical in…
Thermodynamic quantities of Coulomb plasmas consisting of point-like ions immersed in a compressible, polarizable electron background are calculated for ion charges Z=1 to 26 and for a wide domain of plasma parameters ranging from the…