Materials Literature
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Mononitrobiuret (MNB) and 1,5-dinitrobiuret (DNB) are tetrazole-free, nitrogen-rich, energetic compounds. For the first time, a comprehensive ab initio kinetics study on the thermal decomposition mechanisms of MNB and DNB is reported here. In particular, the intramolecular interactions of amine H-atom with electronega…
Parallel to the increased use of engineered nanoparticles (ENP) in the formulation of commercial products or in medicine, numerous health & safety agencies have recommended the application of the precautionary principle to handle ENP; namely, the recommendation to use protective gloves against chemicals. However, rece…
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Iron is one of the most important metals for life, as it is necessary for the proper functioning of proteins that mediate essential cellular processes such as DNA precursor synthesis, respiration, photosynthesis, and nitrogen fixation. Iron is one of the most abundant elements on earth; however, its bioavailability is…
Nanomaterials are one of the promising technologies of this century. The Project on Emerging Nanotechnologies [1] reports more than 1600 consumer products based on nanotechnology that are currently on the market and advantages link to the reinforcement of polymeric materials using nano-fillers are not to demonstrate a…
In recent years, production of nanoparticles is increased and thus grows our contact with them too. Question of safety is closely related to the issue of use nanoparticles. There are a number of tests that monitor the viability, ROS production, the effect on the DNA and cell cycle, however, rarely encountered studies…
The process of imaging a biomolecule by atomic force microscope (AFM) is modeled using molecular dynamics (MD) simulations. Since the large normal force exerted by the tip on the biosample in contact and tapping modes may damage the sample structure and produce irreversible deformation, the noncontact mode of AFM (NC-…
We report on the electronic structure of nano-crystalline Fe:ZnO, which has recently been found to be an efficient photocatalyst. Using resonant photoemission spectroscopy, we determine the binding energy of Fe 3d states corresponding to different valencies and coordination of the Fe atoms. The photo-activity of ZnO r…
We have investigated the effect of line-shaped topographical defects on the motion of water drops across superhydrophobic wax surfaces using a high-speed video camera. The defects are introduced onto the superhydrophobic wax surfaces by a scratching procedure. It is demonstrated that the motion of a drop interacting w…
Water-soluble γ-Fe2O3/polyvinylpyrrolidone (PVP) nanoparticles were obtained by transferring oleic acid (OA) coated iron-oxide nanocrystals from hexane to water. The particle size of the γ-Fe2O3/PVP nanoparticles with excellent monodispersity is about 14 nm. Fourier transform-infrared (FT-IR) spectroscopy and X-ray ph…
Abstract Ammonium Perchlorate single crystal containing 10 aligned aqueous liquid inclusions Single crystals of ammonium perchlorate obtained by evaporation, at room temperature, of an aqueous solution. The elongated liquid inclusions are ‘often’ aligned and parallel to one of the crystal faces. A monitoring of the cr…
EURADH 2014 (10th European Adhesion Conference) was held between 22 and 25 April 2014 in Alicante (Spain) and it was chaired by Prof. José Miguel Martín-Martínez (University of Alicante, Spain) and...
We have made an extensive study of the electronic band structure and phonon spectrum, and the electron–phonon interaction, in by employing an ab initio pseudopotential method and a linear response scheme. The Sn atoms are identified to make a significant contribution to the electronic density of states very close to t…
Abstract The silver sodium ion exchange process is a versatile and flexible technique for realizing high quality refractive microoptical elements with a high degree of freedom in design. An accurate mask technique allows for implementing a huge variety of optical functions, such as micro lens arrays with 100 % filling…
Metamaterials are engineered materials that show negative values of permittivity and/or permeability over a finite frequency band. It has been a real challenge to obtain negative values of permeability since there are no free magnetic charges in nature. However, various resonator structures such as split-ring resonato…
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Abstract Eine kurzgeschlossene PEM‐Brennstoffzelle mit einer Nafionmembran wurde hinsichtlich der Abtrennung von Wasserstoff aus Abgasen bei Raumtemperatur untersucht. Der abgetrennte Wasserstoff kann entweder zurückgewonnen oder in einer In‐situ‐Olefinhydrierung verbraucht werden, wenn die Brennstoffzelle als katalyt…
We focus on two classes of organic switches operating due to the photo- or field-induced proton transfer (PT) process. By means of first-principles simulations, we search for the atomic contacts that strengthen diversity of the two swapped current-voltage (I-V) characteristics between two tautomers. We emphasize that…
Squaraine rotaxane endoperoxides (SREPs) are storable chemiluminescent compounds that undergo a clean cycloreversion reaction that releases singlet oxygen and emits near-infrared light when warmed to body temperature. This study examined the effect of solvent on SREP chemiluminescence intensity and found that acidic a…
NMR spectroscopy is a powerful means of studying liquid-crystalline systems at atomic resolutions. Of the many parameters that can provide information on the dynamics and order of the systems, (1) H-(13) C dipolar couplings are an important means of obtaining such information. Depending on the details of the molecular…