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We used molecular dynamics simulations based on a potential model in analogy to the Tight Binding scheme in the Second Moment Approximation to simulate the effects of aluminum icosahedral grains (dispersoids) on the structure and the…
A systematic analysis of defect textures in facetted nanoparticles with polygonal configurations embedded in a nematic matrix is performed using the Landau-de Gennes model, homeotropic strong anchoring in a square domain with uniform…
We report computer simulation results on the cluster formation of dipolar colloidal particles driven by a rotating external field in a quasi-two-dimensional setup. We focus on the interplay between permanent dipolar and hydrodynamic…
The electrical environment of a ground vacuum testing chamber creates facility effects for gridded ion thrusters. For example, it is well known that the plume from the thruster generates current paths that are very different from what…
The adhesion between a polymer melt and substrate is studied in the presence of chemically attached chains on the substrate surface. Extensive molecular dynamics simulations have been carried out to study the effect of temperature, tethered…
Gridded ion thrusters are tested in ground vacuum chambers to verify their performance when deployed in space. However, the presence of high background pressure and conductive walls in the chamber leads to facility effects that increase…
We investigate the properties of clusters formed from two connected $\mathrm{Ge_{m}}$ cage-like clusters, such as experimentally synthesized $\mathrm{Au_3Ge_{18}^{5-}}$, using first-principles DFT methods. We focus particularly on…
Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain…
We have carried out molecular dynamics simulations of the crystallization of hard spheres modelling colloidal systems that are studied in conventional and space-based experiments. We use microscopic probes to investigate the effects of…
Using a combined quantum mechanical/classical method, we study the dynamics of deposition of small Na clusters on Ar(001) surface. We work out basic mechanisms by systematic variation of substrate activity, impact energy, cluster…
In this paper, we present a 2D numerical model developed to simulate the dynamics of soft, deformable particles. To accommodate significant particle deformations, the particle surface is represented as a narrow shell composed of mass points…
We present computer simulations of a simple bead-spring model for polymer melts with intramolecular barriers. By systematically tuning the strength of the barriers, we investigate their role on the glass transition. Dynamic observables are…
As circuitry approaches single nanometer length scales, it is important to predict the stability of metals at these scales. The behavior of metals at larger scales can be predicted based on the behavior of dislocations, but it is unclear if…
We conduct molecular dynamics simulations of the collision of atomic clusters with a weakly-attractive surface. We focus on an intermediate regime, between soft-landing and fragmentation, where the cluster undergoes deformation on impact…
Self-consistent field theory (SCFT) and strong segregation theory (SST) are used to explore the parameter space governing the self-assembly of cylinder forming block copolymers (BCPs) on a modulated substrate. The stability of in-plane…
Finite-temperature structures of Cu, Ag, and Au metal nanoclusters are calculated in the entire temperature range from 0 K to melting using a computational methodology that we proposed recently [Settem \emph{et al.}, Nanoscale, 2022, 14,…
The de Gennes' blob model is extensively used in different problems of polymer physics. This model is theoretically applicable when the number of monomers inside each blob is large enough. For confined flexible polymers, this requires the…
The effect of space distribution of randomly-placed particles in a representative composite volume on the thermoelastic effective properties and local stress and strain distribution is analyzed. Quantitative assessment is performed using…
Non-polar magnetic nanoparticles agglomerate upon cooling. This process is followed by in-situ small angle X-ray scattering to assess structural properties of the emerging agglomerates. On the length scale of a few particle diameters, no…
We report on the electrostatic complexation between polyelectrolyte-neutral copolymers and oppositely charged 6 nm-crystalline nanoparticles. For two different dispersions of oxide nanoparticles, the electrostatic complexation gives rise to…