Related papers: A general potential for molecular dynamics of ion-…
Compositionally complex alloys or concentrated solid solutions are the latest frontier in catalyst design, but mixing different elements in one catalyst may result in surface segregation. Atomistic simulations can predict segregation…
We study the effects of heterogeneity on interfacial pinning and hydrodynamic drag using molecular dynamics (MD) simulations of Janus nanospheres at a liquid/vapor interface. We construct the free energy landscape for this system, both in…
We extend our recently developed interatomic potentials for UO_{2} to the mixed oxide fuel system (U,Pu,Np)O_{2}. We do so by fitting against an extensive database of ab initio results as well as to experimental measurements. The…
We discuss the role of channel coupling in the surface properties of an inter-nuclear potential for heavy-ion reactions. To this end, we analyze the experimental quasi-elastic cross sections for the $^{12}$C + $^{105,106}$Pd and $^{13}$C +…
We consider model of a complex particle that consists of a rigid shell and a nucleus with spatial asymmetric interaction. The particle's dynamics with the nucleus driven by a periodic excitation is considered. It is shown that…
Molecular dynamics computer simulations have been conducted on neat liquid methanol, using three different united atom (three site) interatomic potentials: TraPPE [J. Phys. Chem. B 105, 3093 (2001)], UAM-I [J. Mol. Liq. 323, 114576 (2021)]…
The properties of sputtered and scattered ions are studied for ion beam sputtering of Si by bombardment with noble gas ions. The energy distributions in dependence on ion beam parameters (ion energy: 0.5 - 1 keV; ion species: Ne, Ar, Xe)…
Potentials that could accurately describe the irradiation damage processes are highly desired to figure out the atomic-level response of various newly-discovered materials under irradiation environments. In this work, we introduce a…
We show that the dynamics of the surface plasmon in metallic nanoparticles damped by its interaction with particle-hole excitations can be modelled by a single degree of freedom coupled to an environment. In this approach, the fast decrease…
The oxidation of NO molecules on epoxy-functionalized highly oriented pyrolytic graphite, thermalized at 300 K, was studied by means of ab initio molecular dynamics (AIMD) calculations. Four collision energies and two different orientations…
Pattern formation induced by wrinkling is a very common phenomenon exhibited in soft-matter substrates. In all these systems wrinkles develop in presence of compressively stressed thin films lying on compliant substrates. Here we…
Surfaces sputtered by ion beam bombardment have been known to exhibit patterns whose behavior is modeled with stochastic partial differential equations. A widely accepted model is the Cuerno-Barabasi model which is robust in its predictions…
Au nanoparticles, prepared by thermal evaporation under high vacuum condition on Si substrate, are irradiated with Au ions at different ion energies. During ion irradiation, embedding of nanoparticles as well as ejection of nano-clusters is…
Recently it was experimentally demonstrated that sputtering under normal incidence leads to the formation of spatially ordered uniform nanoscale islands or holes. Here we show that these nanostructures have inherently nonlinear origin,…
Soft materials (e.g., enveloped viruses, liposomes, membranes and supercooled liquids) simultaneously deform or display collective behaviors, while undergoing atomic scale vibrations and collisions. While the multiple space-time character…
The incorporation of oxygen atoms has been simulated into either nitrogen or uranium vacancy at the UN(001) surface, sub-surface or central layers. For calculations on the corresponding slab models both the relativistic pseudopotentials and…
We use molecular dynamics (MD) to study the kinetics of surface enrichment (SE) in a stable homogeneous mixture (AB), placed in contact with a surface which preferentially attracts A. The SE profiles show a characteristic double-exponential…
We investigate the nonlocal structure of optical model potentials for nucleon-nucleus scattering based on microscopic approaches. To this purpose, \emph{in-medium} folding optical potentials are calculated in momentum space and their…
Dissipation and adhesion are important in many areas of materials science, including friction and lubrication, cold spray deposition, and micro-electromechanical systems (MEMS). Another interesting problem is the adhesion of mineral grains…
Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…