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Dark matter (DM) self-interactions alter the matter distribution on galactic scales and alleviate tensions with observations. A feature of the self-interaction cross section is its angular dependence, influencing offsets between galaxies…
Background: Neutron reactions off lithium isotopes up to 50 MeV are important for nuclear data science, around the International Fusion Material Irradiation Facility (IFMIF) facility in particular. Purpose: We aim at constructing a…
We investigated the complex interaction between a nickel layer and a 4H-SiC substrate under UV-laser irradiation since the early stages of the atomic inter-diffusion. An exhaustive description is still lacking in the literature. A…
Self-diffusion and interdiffusion coefficients of binary ionic mixtures are evaluated using the Effective Potential Theory (EPT), and the predictions are compared with the results of molecular dynamics simulations. We find that EPT agrees…
We study the contribution of advection by thermal velocity fluctuations to the effective diffusion coefficient in a mixture of two identical fluids. The steady-state diffusive flux in a finite system subject to a concentration gradient is…
We develop a framework for on-the-fly machine learned force field (MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF scheme based on the kernel method and Bayesian linear regression, with…
Ensuring solid-state lithium batteries perform well across a wide temperature range is crucial for their practical use. Molecular dynamics (MD) simulations can provide valuable insights into the temperature dependence of the battery…
Self-diffusion, $D$, in a system of particles that interact with a pseudo hard sphere potential is analyzed. Coupling with a solvent is represented by a Langevin thermostat, characterized by the damping time $t_d$. The hypotheses that…
The static and the dynamic properties of a size-polydisperse model ionic liquid is studied using molecular dynamics simulations. Here, size of the anions is derived from a Gaussian distribution while keeping cation size fixed, resulting in…
First-principles atomistic molecular dynamics simulation in the micro-canonical and canonical ensembles has been used to study the diffusion of interstitial hydrogen in $\alpha$-iron. Hydrogen to Iron ratios between $\theta=1/16 and 1/2…
To determine the electron heat flux density on macroscopic scales, the most widely used approach is to solve a diffusion equation through a multi-group technique. This method is however restricted to transport induced by temperature…
We investigate the relation between thermodynamic and dynamic properties of an associating lattice gas (ALG) model. The ALG combines a three dimensional lattice gas with particles interacting through a soft core potential and orientational…
Heat conduction in three-dimensional nonlinear lattices is investigated using a particle dynamics simulation. The system is a simple three-dimensional extension of the Fermi-Pasta-Ulam $\beta$ (FPU-$\beta$) nonlinear lattices, in which the…
A set of programs for the numerical simulation of the diffusion decomposition processes was developed by using simulation methods, kinetic and particle method. The complex has been validated on the model system Ni-Al by the growth of -phase…
We studied the self-diffusion of colloidal ellipsoids in a monolayer near a flat wall by video microscopy. The image processing algorithm can track the positions and orientations of ellipsoids with sub-pixel resolution. The translational…
A theoretical treatment of deeply supercooled liquids is difficult because their properties emerge from spatial inhomogeneities that are self-induced, transient, and nanoscopic. I use computer simulations to analyse self-induced static and…
The interparticle interactions in a magnetic nanocomposite play a dominant role in controlling the phase transitions superparamagnetic to superspinglass to superferromagnetic. These interactions can be tuned by controlling the size and…
The effect of the applied trajectory length on the convergence of the static dielectric constant and the self-diffusion coefficient were examined for the SPC/E water model in the NVT ensemble with different system size at 293 K. Very long…
The melting curve of Ni up to 100 GPa has been calculated using first principles methods based on density functional theory (DFT). We used two complementary approaches: i) coexistence simulations with a reference system and then free energy…
Sedimentation of the neutron rich isotope $^{22}$Ne may be an important source of gravitational energy during the cooling of white dwarf stars. This depends on the diffusion constant for $^{22}$Ne in strongly coupled plasma mixtures. We…