Related papers: Molecular dynamics simulations of surface modifica…
The upper atmospheres of Mars and Titan, as well as those on many other planetary bodies, exhibit significant density variations vs. altitude that are interpreted as gravity waves. Such data is then used to extract vertical temperature…
We study the evolution of an initially random distribution of particles on a square lattice, under certain rules for `growing' and `culling' of particles. In one version we allow the particles to move laterally along the surface (mobile…
By combining first principles transition state location and molecular dynamics simulation, we unambiguously identify a carbon atom approaching induced bridging metal structure formation on Cu (111) surface, which strongly modify the carbon…
Linear complexions are stable defect states that form along dislocations and recent experiments have demonstrated strengthening effects exceeding classical precipitation hardening predictions, motivating a detailed study of nanoscale…
The driving of vibrational motion by external electric fields is a topic of continued interest, due to the possibility of assessing new or metastable material phases with desirable properties. Here, we combine ab initio molecular dynamics…
Contrary to existing theoretical models, experimental evidence points out that electroporation (membrane defect formation under external electric fields) starts to occur within the range of transmembrane voltages that cells may routinely…
We simulate the granulation process of solid spherical particles in the presence of a viscous liquid in a horizontal rotating drum by using molecular dynamics simulations in three dimensions. The numerical approach accounts for the cohesive…
Developing materials that can withstand the intense environments of nuclear fusion reactors is critical in developing long-term commercial viability for energy production. Tungsten is the primary candidate as a plasma facing material due to…
Molecular dynamics simulations are used to study structure formation in simple model polymer chains that are subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under…
When metal surfaces are exposed to hydrogen ion irradiation, the light ions are expected to penetrate deep into the material and dissolve in the matrix. However, these atoms are seen to cause significant modification of surfaces, indicating…
The effect of electric field, applied on systems in the nanoscale regime has attracted a lot of research in recent times. We highlight some of the recent results in the field of single molecule electronics and then move on to focus on some…
The adhesive contact between elastic solids with randomly rough, self affine fractal surfaces is studied by molecular dynamics (MD) simulations. The interfacial binding energy obtained from the simulations of nominally flat and curved…
Studying the physical properties of materials under high pressure and temperature through experiments is difficult. Theoretical simulations can compensate for this deficiency. Currently, large-scale simulations using machine learning force…
Based on the Monte Carlo kinetic method, we investigated the formation mechanisms of periodical modulations arising along the length of one-dimensional structures. The evolution of initially cylindrical nanowires/slabs at temperatures lower…
Surface roughness emerges naturally during mechanical removal of material, fracture, chemical deposition, plastic deformation, indentation, and other processes. Here, we use continuum simulations to show how roughness which is neither…
Hydrogen-induced multi-spot corrosion on the surface of polycrystalline rare metals is a complex process, which involves the interactions between phases (metal, hydride and oxide), grain orientations, grain boundaries, and corrosion spots.…
Microscale dynamic testing is vital to the understanding of material behavior at application relevant strain rates. However, despite two decades of intense micromechanics research, the testing of microscale metals has been largely limited…
We report the synthesis and structural characterisation of the molecular framework copper(I) hexacyanocobaltate(III), Cu$_3$[Co(CN)$_6$], which we find to be isostructural to H$_3$[Co(CN)$_6$] and the colossal negative thermal expansion…
Understanding intrusion and extrusion in nanoporous materials is a challenging multiscale problem of utmost importance for applications ranging from energy storage and dissipation to water desalination and hydrophobic gating in ion…
R\&D activity on Cu photocathodes is under development at the SPARC\_LAB test facility to fully characterize each stage of the photocathode "life" and to have a complete overview of the photoemission properties in high brightness…