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Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…
The cold curves for energy and pressure of Copper, Iron, and Tantalum were obtained using methods of the density functional theory. We consider hydrostatic and uniaxial deformations in the range from double compression of the initial volume…
The combination of isochoric heating of solids by free electron lasers (FEL) and in situ diagnostics by X-ray Thomson scattering (XRTS) allows for measurements of material properties at warm dense matter (WDM) conditions relevant for…
We study the fatigue fracture of disordered materials by means of computer simulations of a discrete element model. We extend a two-dimensional fracture model to capture the microscopic mechanisms relevant for fatigue, and we simulate the…
We study the thermodynamics of the Bose-condensed atomic hydrogen confined in the Ioffe-Pritchard potential. Such a trapping potential, that models the magnetic trap used in recent experiments with hydrogen, is anharmonic and strongly…
Direct modeling of porous materials under shock is a complex issue. We investigate such a system via the newly developed material-point method. The effects of shock strength and porosity size are the main concerns. For the same porosity,…
Direct air capture (DAC) of carbon dioxide is a promising method for mitigating climate change. Solid sorbents, such as metal-organic frameworks, are currently being tested for DAC application. However, their potential for deployment at…
Tin (Sn) plays a crucial role in studying the dynamic mechanical responses of ductile metals under shock loading. Atomistic simulations serves to unveil the nano-scale mechanisms for critical behaviors of dynamic responses. However,…
Structurally-stable atomistic one-dimensional shockwaves have long been simulated by injecting fresh cool particles and extracting old hot particles at opposite ends of a simulation box. The resulting shock profiles demonstrate tensor…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
Most of the existing classical CO$_2$ models fail to reproduce some or many experimental properties such as surface tension, vapor pressure, density and dielectric constant at difference thermodynamic conditions. Therfore, it is proposed a…
We present a ``coarse molecular dynamics'' approach and apply it to studying the kinetics and thermodynamics of a peptide fragment dissolved in water. Short bursts of appropriately initialized simulations are used to infer the deterministic…
We propose a method to simulate the dynamics of spin-boson models with small crystals of trapped ions where the electronic degree of freedom of one ion is used to encode the spin while the collective vibrational degrees of freedom are…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
We provide a comprehensive theoretical framework for describing the dynamics of a single trapped ion interacting with a neutral buffer gas, thus extending our previous studies on buffer-gas cooling of ions beyond the critical mass ratio [B.…
The thermodynamical quantities and response functions are useful to describe the particle production in heavy-ion collisions as they reveal crucial information about the produced system. While the study of isothermal compressibility…
Simulations and diagnostics of high-energy-density plasmas and warm dense matter rely on models of material response properties, both static and dynamic (frequency-dependent). Here, we systematically investigate variations in dynamic…
We introduce a scheme to perform dissipation-assisted quantum information processing in ion traps considering realistic decoherence rates, for example, due to motional heating. By means of continuous sympathetic cooling, we overcome the…
We study the hydrodynamic interactions between colloids suspended in a compressible fluid inside a rigid channel. Using lattice-Boltzmann simulations and a simplified hydrodynamic theory, we find that the diffusive dynamics of density…
The properties of a bound electron system immersed in a plasma environment are strongly modified by the surrounding plasma. The modification of a basic quantity, the ionization energy, is described by the electronic self-energy and by…