Materials Literature
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Combined quantum mechanical and molecular mechanical (QM/MM) methods are the most powerful available methods for high-level treatments of subsystems of very large systems. The treatment of the QM-MM boundary strongly affects the accuracy of QM/MM calculations. For QM/MM calculations having covalent bonds cut by the QM…
The tumor-selective drug delivery system based on supramolecular micelles that were self-assembled by amphiphilic β-cyclodextrins (β-CD) with redox-responsiveness and fluorescence have been developed. The amphiphilic β-CD were formed by anthraquinone (AQ) and cyclodextrins with disulfide bond in between. The disulfide…
A new constitutive model for human trabecular bone is presented in the present study. As the model is based on indentation tests performed on single trabeculae it is formulated in a microscale. The constitutive law takes into account non-linear viscoelasticity of the tissue. The elastic response is described by the hy…
Abstract Platinum (Pt) is known as one of the most promising electrocatalysts, and nanostructured Pt materials have enhanced its activity due to their abundant catalytically active sites derived from their high surface area. Herein, we synthesize fascinating dendritic Pt nanoparticles (DPNs) by a soft-templating metho…
Abstract A glass melt with the composition 24Bi 2 O 3 /40TiO 2 /10SiO 2 /10Nd 2 O 3 /16 Al 2 O 3 was prepared and rapidly quenched between two copper blocks (sample A). A part of this glass was subsequently crystallised at 800 °C for 8 h (sample B). For the preparation of another two samples, the melt was slowly coole…
Time‐domain waveforms of sound pressure pulses generated by alternate current (AC) corona discharge from single corona sources are measured. The pulse amplitude and time interval of sound pressure pulses in positive and negative half cycles are analysed separately due to large differences of the sound pressure pulses…
Equal‐channel angular pressing (ECAP) has a considerable advantage in the preparation of bulk fine‐grained alloys. To investigate the effect of solid solution treatment (SST) on the microstructure and mechanic properties of an Al–Zn–Mg–Cu alloy after ECAP, a comparative study is conducted using experimental techniques…
Abstract A method was developed for introducing metallic nanoparticles (nanoAg and nanoAu) into cosmetic compositions (shampoos and soaps). Embedding of silver or gold nanoparticles into the composition imparts antimicrobial activity. Physicochemical properties of the prepared formulations were characterized. To confi…
ABSTRACT Studies on the degradation of elastomers and their prevention have become increasingly important in recent years because of stringent environmental conditions in many industrial applications. The reactive atomistic simulation was executed on a hydrogenated acrylonitrile-butadiene rubber (HNBR40) model compoun…
The transition metal dichalcogenide ($M{X}_{2}$, where $M=\mathrm{Mo}$, W and $X=\mathrm{S}$, Se, Te) monolayers are of high interest for semiconducting applications at the nanoscale level; this interest is due to both their direct band gaps and high charge mobilities. In this regard, an in-depth understating of the r…
A study of TiO2(rod)-SiO2 composites coated with polyaniline (PANI) has been performed. PANI was synthesized through in-situ polymerization of aniline at various concentration (0.0137, 0.0274, and 0.0411 M) on the composite under acidic condition. PANI was confirmed by the appearance of C=N, C=C vibrations and the red…
Protein-polymer conjugation is a widely used technique to develop protein therapeutics with improved pharmacokinetic properties as prolonged half-life, higher stability, water solubility, lower immunogenicity, and antigenicity. Combining biochemical methods, small angle scattering (SAXS/SANS), and neutron spin-echo sp…
Knowledge of tuning the composition and structure of the active sites is crucial for understanding and improving the properties of catalysts. Here, we report that selective catalytic reduction (SCR) of NO x using ammonia over Fe 2 O 3 nanoparticle is boosted by a nanometric Fe 2 (SO 4 ) 3 shell, which is generated via…
Abstract A three-scale crystal plasticity model is applied to simulate microstructure evolution in hcp titanium subjected to cold rolling. Crystallographic texture and misorientation angle development, as an indicator of grain refinement, are studied. The impact of twinning activity on both phenomena is accounted for…
Although chemical space is vast, there are many instances where chemical modifications make only insignificant changes in the current that passes through a molecule. This insensitivity comes, in part, from the energy mismatch between the molecular resonances and the Fermi level of the electrodes used. Here, we present…
III-Nitride nanowires (NWs) have recently emerged as potential photoelectrodes for efficient solar hydrogen generation. While InGaN NWs epitaxy over silicon is required for high crystalline quality and economic production, it leads to the formation of the notorious silicon nitride insulating interface as well as low e…
According to a recent study [ Matsumoto, M.; J. Am. Chem. Soc. 2017, 139, 16072−16075], an oligomeric ionic liquid (OIL) may exhibit a wide electrochemical window and an exceptionally high capacitance in electric double layer (EDL) transistors. However, little is known on applicability of OILs in EDL capacitors with p…
In this paper, the method of “hydrophobic modified coating” was used by introducing the low surface energy hydrophobic groups and silica nanoparticles on the surface of towel fabric. A hydrophobic lipophilic cotton fabric with biodegradability and super absorbent capacity was prepared by modifying the surface by silic…
A setup for fluorescence-detected X-ray absorption spectroscopy (XAS) with sub-second time resolution has been developed. This technique allows chemical speciation of low-concentrated materials embedded in highly absorbing matrices, which cannot be studied using transmission XAS. Using this setup, the reactivity of 1.…
Carbon dots, as a potential substitute for semiconductor quantum dots, have drawn great interest in recent years. The preparation of fluorescent carbon dots has been made easy with many significant advances, but the complicated purifying processes, low quantum yield, and blue emission wavelength still limit its wider…