Materials Literature
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In this paper, we develop a highly efficient molecular dynamics code fully implemented on graphics processing units for thermal conductivity calculations using the Green-Kubo formula. We compare two different schemes for force evaluation, a previously used thread-scheme where a single thread is used for one particle a…
This handook is intended as a resource for scientists who use Ion Beam Analysis (IBA), to help them understand and minimise beam damage induced during the analysis. The basic physics of ion-matter interactions, from the perspectve of damage induced by the beam during Ion Beam Analysis, is presented at a level suitable…
The paper discusses the fundamental behavior of the dynamical lattice thermal conductivity k(W) of bulk cubic semiconductor crystals. The calculation approach is based on solving Boltzmann-Peierls Phonon Transport Equation in the frequency domain after excitation by a dynamical temperature gradient, within the framewo…
The near endless possibilities for assembling molecular materials has long posed a difficult challenge for theory. All crystal-structure prediction methods acknowledge the crucial contribution of van der Waals or dispersion interactions, but few go beyond a pairwise additive description of dispersion, ignoring its man…
Abstract For the effective application of surface‐enhanced Raman scattering (SERS) nanoprobes for in vivo targeting, the tissue transparency of the probe signals should be as high as it can be in order to increase detection sensitivity and signal reproducibility. Here, near‐infrared (NIR)‐sensitive SERS nanoprobes (NI…
Abstract An ordered mesoporous tungsten‐oxide/carbon (denoted as m‐WO 3− x ‐C‐s) nanocomposite is synthesized using a simple one‐pot method using polystyrene‐ block ‐poly(ethylene oxide) (PS‐ b ‐PEO) as a structure‐directing agent. The hydrophilic PEO block interacts with the carbon and tungsten precursors (resol poly…
The isolation of semiconducting carbon nanotubes (CNTs) to ultrahigh (ppb) purity is a prerequisite for their integration into high-performance electronic devices. Here, a method employing column chromatography is used to isolate semiconducting nanotubes to 99.9% purity. The study finds that by modifying the solution…
The last two decades have witnessed an exponential growth in the interest for using bio-derived products, which has been driven by the need for replacing petroleum based materials reducing the fuel consumption and, equally important, for producing materials with lower environmental impact. Vegetable oils constitute a…
Supercapacitors based on activated carbon prepared from various pollens show good specific capacitance (207 F g(-1) ) and large gravimetric and volumetric energy density (∼88 Wh kg(-1) and ∼44 Wh L(-1) , respectively) in ionic liquid electrolytes, which are much better than those of RP20 (commercial activated carbon)…
Accurate electronic structures of the technologically important lanthanide/rare-earth sesquioxides (Ln${}_{2}$O${}_{3}$, with $\text{Ln}=\text{La},\ensuremath{\cdots},$Lu) and CeO${}_{2}$ have been calculated using hybrid density functionals HSE03, HSE06, and screened exchange (sX-LDA). We find that these density func…
Graphynes, two-dimensional layers of sp- and sp 2 -bonded carbon atoms, have recently received considerable attention because of their potential as new Dirac materials. Here, focusing on their large surface area, we explore the applicability of graphynes as lithium ion battery anodes through the first-principles densi…
Growing global energy demands coupled with environmental concerns have increased the need for renewable energy sources. For intermittent renewable sources like solar and wind to become available on demand will require the use of energy storage devices. Batteries and supercapacitors, also known as electrochemical capac…
A new Schottky junction ultraviolet photodetector (UVPD) is fabricated by coating a free-standing ZnO nanorod (ZnONR) array with a layer of transparent monolayer graphene (MLG) film. The single-crystalline [0001]-oriented ZnONR array has a length of about 8-11 μm, and a diameter of 100∼600 nm. Finite element method (F…
The study of thermoelectric energy harvesting on people presented in this paper shows that although power generation is affected by many factors such as ambient temperature, wind speed, clothing thermal insulation, and a person's activity, it does not directly depend on metabolic rate as shown in the experiment. The r…
We study by Raman scattering the shear and layer breathing modes in multilayer MoS${}_{2}$. These are identified by polarization measurements and symmetry analysis. Their positions change significantly with the number of layers, with different scaling for odd and even layers. A chain model can explain the results, wit…
A new one-step ion-exchange/activation combination method using a metal-ion exchanged resin as a carbon precursor is used to prepare a ultrahigh surface area and three-dimensional hierarchical porous graphene-like networks for fast and highly stable supercapacitors.
PDFgetX3 is a new software application for converting X-ray powder diffraction data to an atomic pair distribution function (PDF). PDFgetX3 has been designed for ease of use, speed and automated operation. The software can readily process hundreds of X-ray patterns within a few seconds and is thus useful for high-thro…
The newly developed GSAS-II software is a general purpose package for data reduction, structure solution and structure refinement that can be used with both single-crystal and powder diffraction data from both neutron and X-ray sources, including laboratory and synchrotron sources, collected on both two- and one-dimen…
Like us, the Romans had both words and numerals for numbers, and had both cardinal numbers – answering the question ‘How many?’ (one, two. . .) – and ordinal numbers, answering the question ‘Which one in a series?’ (first, second. . .). A third set of numerals is the distributive adjectives answering the question ‘How…
Einleitung: Die monophasische transkranielle Triple-Puls Magnetstimulation induziert bei einem Interstimulusintervall (ISI) von 25 ms bei gesunden Probanden eine Fazilitierung des Motorkortex als mögliches Korrelat des intrinsischen 40 Hz piper Rhythmus. Dabei ist jedoch unklar, ob diese Fazilitierung durch eine Degen…