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We propose a theoretical investigation of the physical adsorption of neutral comb-polymers with an adsorbing skeleton and non-adsorbing side-chains on a flat surface. Such polymers are particularly interesting as "dynamic coating" matrices…
The inherent trade-off between ultra-low thermal conductivity and high mechanical rigidity in natural materials limits their utility in advanced applications. Inspired by the unique architecture of layered honeycomb structures, this study…
The low temperature autoclave aging behavior of zirconia toughened alumina composites processed by a classical powder mixing processing route was analyzed using atomic force microscopy (AFM), scanning electron microscopy and X-Ray…
In nanocomposite magnetic materials the exchange coupling between phases plays a central role in the determination of the extrinsic magnetic properties of the material: coercive field, remanence magnetization. Exchange coupling is therefore…
We present a novel approach to spin manipulation in atomic-scale nanostructures. Our ab initio calculations clearly demonstrate that it is possible to tune magnetic properties of sub-nanometer structures by adjusting the geometry of the…
Surface structure affects the growth, shape and properties of nanoparticles. In wet chemical syntheses, metal additives and surfactants are used to modify surfaces and guide nanocrystal growth. To understand this process, it is critical to…
Most ceramic materials are known for high fracture toughness while reacting highly brittle to physical deformation. Some advancements were made by utilizing the transformation toughening effect of Yttria-doped Zirconia. However, finding a…
A reliable prediction of 3D protein structures from sequence data remains a big challenge due to both theoretical and computational difficulties. We have previously shown that our kinetostatic compliance method (KCM) implemented into the…
We demonstrate a nanopatterning technique for silicon photovoltaics, which optically outperforms conventional micron-scale random pyramids, while decreasing by a factor of ten the quantity of silicon lost during the texturing process. We…
We theoretically investigate the thermoelectric properties of zigzag graphene nanoribbons in the presence of extended line defects, substrate impurities and edge roughness along the nanoribbon's length. A nearest-neighbor tight-binding…
We study the low-temperature isothermal magnetic hysteresis of cubical and spherical nanoparticles with ferromagnetic (FM) core - antiferromagnetic (AF) shell morphology, in order to elucidate the sensitivity of the exchange bias effect to…
The thermodynamics of adsorption of light alkanes and alkenes (CH4, C2H6, C2H4, C3H8, and C3H6) in single-walled carbon nanotube bundles is studied by configurational-bias grand canonical Monte Carlo simulation. The bundles consist of…
As a pinning-controlled permanent magnet, tailoring the cellular nanostructure of samarium-cobalt-based 1:7-type (SmCo-1:7) magnets remains crucial for improving magnetic performance. Jointing forward and inverse machine learning models…
Although the study of collisions of heavy ions resulting in formation of dinuclear systems has a long history this process still is a subject of experimental and scientific activities, partly because nowadays the heavy-ion fusion process is…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
Freestanding silicene, a monolayer of Si arranged in a honeycomb structure, has been predicted to give rise to massless Dirac fermions, akin to graphene. However, Si structures grown on a supporting substrate can show properties that…
We examine the phase transition of polymer adsorption as well as the underlying kinetics of polymer binding from dilute solutions on a structureless solid surface. The emphasis is put on the properties of regular multiblock copolymers,…
Protein rigidity and flexibility can be analyzed accurately and efficiently using the program FIRST. Previous studies using FIRST were designed to analyze the rigidity and flexibility of proteins using a single static (snapshot) structure.…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
Glycans are structurally diverse and flexible biomolecules that play key roles in many biological processes. Their conformational variability makes the modeling of their interactions with proteins particularly challenging. This chapter…