Materials Literature
按标题、摘要、年份、主题和来源检索公开元数据。结果保留作者、摘要、分类与原始来源链接。
Methanol dehydrogenation to CO and H on Pd(111) is systematically investigated using self-consistent periodic density functional theory (DFT). All possible intermediates involved are calculated. Methanol and formaldehyde adsorb weakly on the Pd(111) surface because they are saturated molecules. CO and H prefer 3-fold…
The Src-family kinases are allosteric enzymes that play a key role in the regulation of cell growth and proliferation. In response to cellular signals, they undergo large conformational changes to switch between distinct inactive and active states. A computational strategy for characterizing the conformational transit…
A chemical reduction method for preparing monodispersed pure-phase copper colloids in water and ethylene glycol has been reported. Owing to the reduction property of ethylene glycol, the reaction rate in ethylene glycol is higher than that in water. In addition, the amount of reducing agent can be reduced largely. Asc…
We hypothesized that zonal populations of chondrocytes seeded into a bilayered scaffold with initially prescribed depth-varying, compressive material properties will lead to a biomimetic cartilage tissue construct with depth-dependent cellular and compressive mechanical inhomogeneity similar to that of the native tiss…
The performance of the M06-L density functional has been tested for band gaps in seven semiconductors plus diamond and MgO. Comparison with the local spin density approximation (LSDA), Becke-Lee-Yang-Parr (BLYP), Perdew-Burke-Eernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and Heyd-Scuseria-Ernzerhof (HSE) fu…
Abstract xGnP‐Reinforced LLDPE nanocomposites have been prepared using co‐, counter‐ and modified co‐rotating screw systems. The highest tensile strength and modulus were shown in the case of composites made by counter‐rotating screws. The percolation threshold of exfoliated graphite nanoplatelet/LLDPE nanocomposites…
Metallo-supramolecular chemistry offers possibilities for the construction of stimuli-responsive polymeric materials where the environment can have a large impact on the reversibility and strength of interactions between the individual components. The potential of manipulating the strength of the intermolecular non-co…
A fibreform nanostructured layer is formed on a tungsten surface by helium plasma bombardment. The helium fluence was of the order of 10 26 m −2 , and the surface temperature and incident ion energy during helium irradiation were, respectively, 1900 K and 75 eV. By irradiating a laser pulse to the surface in the plasm…
Chemical-looping reforming (CLR) is a technology that can be used for partial oxidation and steam reforming of hydrocarbon fuels. It involves the use of a metal oxide as an oxygen carrier, which transfers oxygen from combustion air to the fuel. Composite oxygen carriers of cerium oxide added with Fe, Cu, and Mn oxides…
Photoinduced charge transfer events between 3 nm diameter CdSe semiconductor nanocrystals and an electron acceptor, MV2+, have been probed in the subpicosecond-microseconds-seconds time scale by confining the reactants in an AOT/heptane reverse micelle. The probe molecule, methyl viologen (MV2+) interacts with the exc…
The growth of reactively sputtered TiN films is discussed. First, an overview of the existing models in the literature that describe the development of the orientation and microstructure is given. Then, these models are critically confronted with the results of experiments published in the literature and performed by…
Abstract Carbon nanotubes (CNTs) are considered to be excellent candidates for high performance electrode materials in Li ion batteries. The nanometer‐sized pore structures of CNTs can provide the hosting sites for storing large numbers of Li ions. A short diffusion distance for the Li ions may bring about a high disc…
More than 85% of the global population requires repair or replacement of a craniofacial structure. These defects range from simple tooth decay to radical oncologic craniofacial resection. Regeneration of oral and craniofacial tissues presents a formidable challenge that requires synthesis of basic science, clinical sc…
A new compression technique, which enables the study of solids into the TPa regime, is described and used to ramp (or quasi-isentropically) compress diamond to a peak pressure of 1400 GPa. Diamond stress versus density data are reported to 800 GPa and suggest that the diamond phase is stable and has significant materi…
Highly ordered TiO 2 nanotube arrays were fabricated via electrochemical anodization of high purity Ti foil and Ti thin film coated indium tin oxide (ITO) glass in fluorine containing electrolytes (both aqueous and nonaqueous). The formation of ordered TiO 2 nanotube arrays was affected by the electrolyte temperature…
We elucidate why the anomalous high strength of double network gels is obtained when the second network is polymerized without any cross-linkers. We have synthesized truly independent -DN gels (named “ t -DN” gels), which do not have any covalent bonds between the first and the second networks, and showed that the t -…
Proton conductive materials become important for their utility to electrolytes of fuel cells or sensors. The proton conductivity of a one-dimensional coordination polymer, ferrous oxalate dihydrate, was evaluated and found to show 1.3 mS cm(-1) at ambient temperature. The proton conductivity of this compound is extrem…
Abstract The measurements of the real part of the dielectric constant and X‐ray diffraction studies of different polytypes of TlInS2 crystals are presented in the temperature range T = 160–250 K. Substantial influence polytypism on the occurrence of a polarized state in TlInS2 crystals has been revealed. It is shown t…
It is demonstrated that magnetic resonance in a magnetically ordered state is a sensitive indirect method for the investigation of the orbital ground state. This idea is illustrated for two perovskite titanates: ${\text{LaTiO}}_{3}$ and ${\text{YTiO}}_{3}$. In contrast to the spin-wave energy spectra, antiferromagneti…
Abstract Poly(vinyl chloride) (PVC) is produced via a nonaqueous polymerization process in which hexane is used as a diluent. This nonaqueous process can lead to significant energy savings, significant reductions in carbon dioxide emissions, and the elimination of wastewater. Various suspending agents have been used t…