Materials Literature
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Molecular dynamics simulations have been used to generate a comprehensive database of surviving defects due to displacement cascades in bulk tungsten. Twenty one data points of primary knock-on atom (PKA) energies ranging from 100 eV (sub-threshold energy) to 100 keV ($\sim$780$\times E_d$, where $E_d$ is the average…
In this work, we report the thermal characterization of platelike composite samples made of polyester resin and magnetite inclusions. By means of photoacoustic spectroscopy and thermal relaxation, the thermal diffusivity, conductivity and volumetric heat capacity of the samples were experimentally measured. The volume…
The observation by Ke et al. [Science 338, 1177 (2012)] that large numbers of short, pre-designed DNA strands can assemble into three-dimensional target structures came as a great surprise, as no colloidal self-assembling system has ever achieved the same degree of complexity. That failure seemed easy to rationalise:…
We investigate the scatter in the cycles to crack initiation for conventionally cast specimens of the superalloy RENE 80 in total strain controlled low cycle fatigue (LCF) tests at 850°C. The grains at the location of crack initiation are investigated using electron backscatter diffraction (EBSD) measurements with sca…
The rational design of molecules and materials is becoming more and more important. With the advent of powerful computer systems and sophisticated algorithms, quantum chemistry plays a decisive role in the design process. While traditional quantum chemical approaches predict the properties of a predefined molecular st…
Rational design of molecules and materials usually requires extensive screening of molecular structures for the desired property. The inverse approach to deduce a structure for a predefined property would be highly desirable, but is, unfortunately, not well defined. However, feasible strategies for such an inverse des…
In the present work, we investigate the formation of nano tracks by cluster and mono-atomic ion beams in the fullerene (C60) thin films by High Resolution Transmission Electron Microscopy (HRTEM). The fullerene films on carbon coated grids were irradiated by 30 MeV C60 cluster beam and 120 MeV Au mono-atomic beams at…
The field emission properties of ion irradiated multiwalled carbon nanotubes (MWCNTs) and doublewalled carbon nanotubes (DWCNTs) have been studied. The carbon nanotubes synthesized by a chemical vapor deposition method were irradiated by high energy (90 MeV) Au ions with different ion fluence from 4x1011 to 1x1013 ion…
Isolated hydrogen and hydrogen pairs in bulk diamond matrix have been studied using density functional theory calculations. The electronic structure and stability of isolated and paired hydrogen defects are investigated at different possible lattice sites in pure diamond and boron doped diamond. Calculations revealed…
To address the reliability of rotating machine insulation, the International Electrotechnical Commission implemented new standards and technical specifications that are relevant to low-voltage and medium-voltage inverter-fed motors. Insulation evaluation under such power supply relies upon partial discharge (PD) measu…
Ketosulfone has been evaluated as a green corrosion inhibitor for mild steel in 1 M HCl medium by chemical and electrochemical methods. The effect of Ketosulfone on the corrosion rate was determined at various concentrations and temperature. Polarization measurements reveal that Ketosulfone acts as a mixed-type inhibi…
A turn-on signal from zero background allows sensitive detection of a weak signal and is highly desired. The "covalent-assembly" probe design principle is powerful in this regard. Herein, we report an embodiment of this principle (NA570) for detection of Sarin related threats, based on a phenylogous Vilsmeier-Haack re…
Specific nucleic acid detection by using simple and low-cost assays is important in clinical diagnostics, mutation detection, and biodefense applications. Most current methods for the quantification of low concentrations of DNA require costly and sophisticated instruments. Here, we have developed a facile DNA detectio…
A new Ce(3+)-activated thiosilicate phosphor, BaLa2Si2S8:Ce(3+), was synthesized by using solid-state methods in a fused silica ampule and found to crystallize in the structure type of La2PbSi2S8. The crystal structure has been characterized by synchrotron X-ray diffraction and refined with Rietveld methods. This nove…
Eu 2+ -, Mn 2+ -activated Ca 9 Mg(PO 4 ) 6 F 2 (CMPF) phosphors with blue to yellow color-tunable emission properties have been synthesized via high-temperature solid-state reaction method. The crystal structure of Ca 9 Mg(PO 4 ) 6 F 2 has been identified by Rietveld refinement. The different crystallographic sites of…
The migration of antioxidant (AO) agents, carvacrol and thymol, from polypropylene (PP) packaging films containing the studied compounds at 80 g/kg separately and an equimolar mixture of them into food simulants was investigated. Fast and reliable analytical procedures were developed and validated for the analysis of…
Screening level models for environmental assessment of engineered nanoparticles (ENP) are not generally available. Here, we present SimpleBox4Nano (SB4N) as the first model of this type, assess its validity, and evaluate it by comparisons with a known material flow model. SB4N expresses ENP transport and concentration…
CONSPECTUS: The ability to selectively and effectively control various molecular processes via specific stimuli is a hallmark of the complexity of biological systems. The development of synthetic structures that can mimic such processes, even on the fundamental level, is one of the main goals of supramolecular chemist…
Supramolecular chirality defines chirality at the supramolecular level, and is generated from the spatial arrangement of component molecules assembling through non-covalent interactions such as hydrogen bonding, van der Waals interactions, π-π stacking, hydrophobic interactions and so on. During the formation of low m…
Poly(alkylene dicarboxylate)s constitute a family of biodegradable polymers with increasing interest for both commodity and speciality applications. Most of these polymers can be prepared from biobased diols and dicarboxylic acids such as 1,4-butanediol, succinic acid and carbohydrates. This review provides a current…