Related papers: The Conformational Space of a Flexible Amino Acid …
Morphology, structure and magnetic properties of nanocomposites of magnetite (Fe3O4) nanoparticles and alginic acid (AA) are studied. Magnetite Fe3O4 nanoparticles and the nanoparticles capped with alginic acid exhibit very distinct…
Grain boundaries (GBs) in metals usually increase electrical resistivity due to their distinct atomic arrangement compared to the grain interior. While the GB structure has a crucial influence on the electrical properties, its relationship…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…
Controlling the assembly of polyelectrolytes and surfactant at liquid-liquid interfaces offers new ways to fabricate soft materials with specific physical properties. However, little is known of the relationships between the kinetics of…
Heterostructures increasingly attracted attention over the past several years to enable various optoelectronic and photonic applications. In this work, atomically thin interfaces of Ir/Al2O3 heterostructures compatible with…
We present a molecular dynamics study of the contact between a rigid solid with a randomly rough surface and an elastic block with a flat surface. The numerical calculations mainly focus on the contact area and the interfacial separation…
Furniture assembly is a crucial yet challenging task for robots, requiring precise dual-arm coordination where one arm manipulates parts while the other provides collaborative support and stabilization. To accomplish this task more…
Transition metal aluminum nitrides are a technologically important class of multifunctional ceramics, however, the HfAlN system remains largely unexplored. We investigate phase stability, nanostructure design, and mechanical behavior of…
The configuration of graphene (GE) sheet conforming to the spherical surface substrate is studied through theoretical model and molecular simulations. Two basic configurations are observed: fully conformation and wrinkling. The final…
The electronic structure of nanocrystalline (nc-) TiC/amorphous C nanocomposites has been investigated by soft x-ray absorption and emission spectroscopy. The measured spectra at the Ti 2p and C 1s thresholds of the nanocomposites are…
Surface phenomena are increasingly becoming important in exploring nanoscale materials growth and characterization. Consequently, the need for atomistic based simulations is increasing. Nevertheless, relying entirely on quantum mechanical…
Recent experimental measurements of Ag impurity diffusion in the {\Sigma}5 (310) grain boundary (GB) in Cu revealed an unusual non-Arrhenius behavior suggestive of a possible structural transformation [Divinski et al., Phys. Rev. B 85,…
Field induced assembly of reconfigurable structures with complex hierarchical configurations has recently become an area of intense research with the promise for exciting applications in programmable self-assembly and nano/microstructure…
We study the structure and dynamics of liquid water in contact with Pd and Au (111) surfaces using \emph{ab initio} molecular dynamics simulations with and without van der Waals interactions. Our results show that the structure of water at…
Friction dissipates a substantial portion of global energy, motivating the pursuit of superlubricity, a state of near-zero friction, in real-world systems. Conventional approaches rely on crystalline lattice mismatch to suppress periodic…
The recent discovery of superconductivity and magnetism in trilayer rhombohedral graphene (RG) establishes an ideal, untwisted platform to study strong correlation electronic phenomena. However, the correlated effects in multilayer RG have…
The degradation of the hemi-wicking property of superhydrophilic high-energy surfaces due to contaminant adsorption from the ambient atmosphere is well documented. This degradation compromises the performance of such surfaces, thus…
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…
Twinning is an important deformation mode in plastically deformed hexagonal close-packed materials. The extremely high twin growth rates at the nanoscale make atomistic simulations an attractive method for investigating the role of…
We have investigated the potential energy surfaces for alanine chains consisting of three and six amino acids. For these molecules we have calculated potential energy surfaces as a function of the Ramachandran angles Phi and Psi, which are…