Related papers: Including many-body effects in models for ionic li…
Heavy-ion collisions provide a window into the properties of many-body systems of deconfined quarks and gluons. Understanding the collective properties of quarks and gluons is possible by comparing models of heavy-ion collisions to…
When immersed into a fluid of active Brownian particles, passive bodies might start to undergo linear or angular directed motion depending on their shape. Here we exploit the divergence theorem to relate the forces responsible for this…
For warm or hot and dense plasma, ionization potential depression plays a crucial role in determining the ionization balance and understanding the resulting microscopic plasma properties. However, the applicability of the widely used IPD…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
Soft colloids allow to explore high density states well beyond random close packing. An important open question is whether softness controls the dynamics under these dense conditions. While experimental works reported conflicting results,…
To describe the interactions in magnetically soft particle systems either numerical full-field methods or dipole models are used. Whereas the former are computationally challenging, simple dipole interactions are largely underestimating the…
Coupling hadronic kinetic theory models to fluid dynamics in phenomenological studies of heavy ion collisions requires a prescription for ``particlization''. Existing particlization models are based on implicit or explicit assumptions about…
We present a molecular dynamics study of the effects of confinement on the lubrication and flow properties of ionic liquids. We use a coarse-grained salt model description of ionic liquid as a lubricant confined between finite solid plates…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…
Monte Carlo simulations are presented for a coarse-grained model of real quadrupolar fluids. Molecules are represented by particles interacting with Lennard-Jones forces plus the thermally averaged quadrupole-quadrupole interaction. The…
We give an overview exploring the role of kinetics in multicomponent mixtures. Compared to the most commonly studied binary (single species plus solvent) case, multicomponent fluids show a rich interplay between kinetics and thermodynamics…
Colloidal particles with active boundary layers - regions surrounding the particles where nonequilibrium processes produce large velocity gradients - are common in many physical, chemical and biological contexts. The velocity or stress at…
Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties…
Ion transport through nanoscale channels and pores is pivotal to numerous natural processes and industrial applications. Experimental investigation of the kinetics and mechanisms of such processes is, however, hampered by the limited…
Three different polarizable ion models for molten AgBr have been studied by molecular dynamics simulations. The three models are based on a rigid ion model (RIM) with a pair potential of the type proposed by Vashishta and Rahman for…
Fluid polyamorphism, the existence of multiple amorphous fluid states in a single-component system, has been observed or predicted in a variety of substances. A remarkable example of this phenomenon is the fluid-fluid phase transition in…
A scheme to control the many-boson tunneling process to open space is derived and demonstrated. The number of ejected particles and their velocities can be controlled by two parameters, the threshold of the potential and the interparticle…
We present a novel approach to calculating strong field ionization dynamics of multielectron molecular targets. Adopting a multielectron wavefunction ansatz based on field-free ab initio neutral and ionic multielectron states, a set of…