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Understanding heat transfer characteristics of phase change and enhancing thermal energy transport in nanoscale are of great interest in both theoretical and practical applications. In the present study, we investigated the nanoscale…
Using first-principles density functional calculations, we have studied the structural stability of stoichiometric as well as non-stoichiometric CdS nanoclusters at ambient pressure with diameters ranging up to about 2.5 nm. Our study…
Recent studies of single-walled carbon nanotubes (CNTs) in aqueous media have showed that water can significantly affect the tube mechanical properties. CNTs under hydrostatic compression can preserve their elastic properties up to large…
We have developed a model for the interacting ore/shell nanoparticles, which we used to analyze the dependence of the coercive field Hc, the remanent saturation magnetization Mrs and the satu- ration magnetization Ms on the interfacial…
In the study of crystal nucleation via computer simulations, hard spheres are arguably the most extensively explored model system. Nonetheless, even in this simple model system, the complex thermodynamics of crystal nuclei can sometimes…
Three kinds of the response mechanisms to the external pressure have been found for double-walled carbon nanotube (DWNT) bundle, depending strongly on their average radius and symmetry. The small-diameter DWNT bundle undergoes a small…
Bulk nanocrystalline materials of small and medium ferromagnetic content were produced using severe plastic deformation by high-pressure torsion at roomtemperature. Giant magnetoresistive behavior was found for as deformed materials, which…
Co-based nanostructures ranging from core-shell to hollow nanoparticles were produced by varying the reaction time and the chemical environment during the thermal decomposition of Co2(CO)8. Both structural characterization and kinetic model…
The size-dependent phase stability of gamma-Al2O3 was studied by large-scale molecular dynamics simulations over a wide temperature range from 300 to 900 K. For the gamma-Al2O3 crystal, a bulk transformation to alpha-Al2O3 by an FCC-to-HCP…
CdS nanotubes with wall thickness comparable to excitonic diameter of the bulk material are synthesized by a chemical route. A change in experimental conditions result in formation of nanowires, and well-separated nanoparticles. The…
The behavior of nanostructures under high strain-rate conditions has been object of interest in recent years. For instance, recent experimental investigations showed that at high velocity impacts carbon nanotubes can unzip resulting into…
Here we use large-scale molecular dynamics (MD) simulations of the high-rate deformation of nanocrystalline tantalum to investigate the processes associated with plastic deformation for strains up to 100%. We use initial atomic…
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…
Nucleation in small volumes of water has garnered renewed interest due to the relevance of pore condensation and freezing under conditions of low partial pressures of water, such as in the upper troposphere. Molecular simulations can in…
To investigate the effect of wettability on multiphase flow in porous media, hydrophilic glass surfaces are typically modified through a silanization process. This study examines the nanoscale chemical and structural modifications of glass…
Achieving uniform and controlled transition metal dichalcogenide (TMD) shell growth on nanowires (NWs) remains a key challenge, limiting the development of high-quality core-shell heterostructures for optoelectronic and photocatalytic…
We report the studies of ultrafast electron nanocrystallography on size-selected Au nanoparticles (2-20 nm) supported on a molecular interface. Reversible surface melting, melting, and recrystallization were investigated with dynamical…
Binary compositions of surface ligands are known to improve the colloidal stability and fluorescence quantum yield of nanocrystals (NCs), due to ligand-ligand interactions and surface organization. Herein, we follow the thermodynamics of a…
We present a multi-scale formalism that accounts for the formation of nano-scale bubbles/cavities owing to a burst of water molecules after the passage of high energy charged particles that leads to the formation of hot non-ionizing…
We model shell formation of core-shell noble metal nanoparticles. A recently developed kinetic Monte Carlo approach is utilized to reproduce growth morphologies realized in recent experiments on core-shell nanoparticle synthesis, which…