Materials Literature
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Although molecular dynamics simulations of energetic impacts and collision cascades in graphite have been investigated for over 25 years, recent investigations have shown a difference between the types of defects predicted by the commonly used empirical potentials compared to ab initio calculations. As a result a new…
Nuclearity control of nickel( <sc>ii</sc> )–azole systems for the generation of well-defined (azolate) <sub>2</sub> Ni <sup>II</sup> species.
The mechanisms and energetics for the propene oxidation and ammoxidation occurring on the (010) surface of Bi 2 Mo 3 O 12 were investigated using density functional theory (DFT). An energetically feasible sequence of elementary steps for propene oxidation to acrolein, propene ammoxidation to acrylonitrile, and acrolei…
Discovery of graphene and its astonishing properties have drawn great interest in new two-dimensional (2D) materials for practical applications in micro- and nanodevices. 2D hexagonal aluminum nitride monolayer ( h -AlN), a III–V group wide-bandgap semiconductor, has promising applications in optoelectronics and energ…
Diabetes is a rapidly growing disease that can be monitored at an individual level by controlling the blood glucose level, hence minimizing the negative impact of the disease. Significant research efforts have been focused on the design of novel and improved technologies to overcome the limitations of existing glucose…
In spite of great concern on the wide application of silicone rubber foams, few works have been reported about easy-operating foaming method. In this study, the effects of silica content and foaming process on the porous structure of high-temperature-vulcanized silicon rubber foams are evaluated, which are prepared by…
In this research, rubber based nanocomposites with presence of nanoparticle has been studied. Styrene butadiene rubber (SBR)/nanocopper (NC) composites were prepared using two-roll mill method. Transmission electron microscope (TEM) and scanning electron microscope (SEM) images showed proper dispersion of NC in the SB…
Glucose, lactose, and saccharose were used as precursors to prepare chars at 400 °C then activated at 800 °C or 1000 °C in closed vessels with controlled amounts of oxygen penetrating through nanopores in the vessel walls. There are correlations between the porosity, amounts of residual O- and H-containing functionali…
The United States Department of Energy Vehicle Technologies Office held a Technical Review Meeting entitled “Current Status and Future Directions in Magnesium Corrosion Research” at Oak Ridge National Laboratory in April 2016. Current funded Mg corrosion projects presented their latest results, along with invited pres…
ImTFSI), and one protic ammonium based (diethylmethylammonium methanesulfonate, DEMAOMs) ionic liquid. Both these ionic liquids display higher ionic mobility when confined in functionalized silica as compared to untreated silica nano-pores, an improvement that is more pronounced at low pore filling factors (i.e. in th…
GeSbTe-based chalcogenide superlattice (CSLs) phase-change memories consist of GeSbTe layer blocks separated by van der Waals bonding gaps. Recent high resolution electron microscopy found two types of disorder in CSLs, a chemical disorder within individual layers, and SbTe bilayer stacking faults connecting one block…
The behaviour and molecular structure of three organic additives adsorbed from oil onto a copper surface rich in copper (II) oxide is presented. The variation in the ability of these three agents to prevent corrosion of the copper oxide surface by exposure to sulphur is also included. A combination of visible observat…
Magnetic-resonance-imaging (MRI)-guided magnetic thermochemotherapy is a potentially invasive technique combining diagnosis and treatment. It requires the development of multifunctional nanoparticles with (1) biocompatibility, (2) high relaxivity, (3) high heat-generation power, (4) controlled drug release, and (5) tu…
Effective and low-cost photocatalysts have been synthesized by a simple hydrothermal process. In this process, the two CuO and TiO 2 bound one over the other and formed a heterojunction CuO-TiO 2 nanocomposite. CuO serves as electron reservoir by receiving electrons from TiO 2, which suppresses the recombination of e…
The solid–liquid interface formed by single terminated muscovite mica in contact with two different ionic solutions is analyzed using surface X-ray diffraction. Specular and nonspecular crystal truncation rods of freshly cleaved mica immersed in CsCl or RbBr aqueous solution were measured. The half monolayer of the su…
The surface chemistry of colloidal quantum dots (QDs) plays an important role in determining the photoelectric properties of QD films and the corresponding quantum dot heterojunction solar cells (QDHSCs). To investigate the effects of the ligand structure on the photovoltaic performance and exciton dynamics of QDHSCs,…
We report a multiscale modeling of electronic structure of a conducting polymer poly(3,4-ethylenedioxythiopehene) (PEDOT) based on a realistic model of its morphology. We show that when the charge carrier concentration increases, the character of the density of states (DOS) gradually evolves from the insulating to the…
Abstract The use of liquid metals (LMs) as plasma facing components in fusion devices was proposed as early as 1970 for a field reversed concept and inertial fusion reactors. The idea was extensively developed during the APEX Project, at the turn of the century, and it is the subject at present of the biennial Interna…
With the advanced progress achieved in the field of nanotechnology, localized surface plasmon resonances are actively considered to improve the efficiency of metal-based photocatalysis, photodetection, and photovoltaics. Here, we report on the exchange of energy and electric charges in a hybrid composed of a two-dimen…
Abstract The connection of active site structures and their catalytic chemistry during butanal deoxygenation on polyoxometalate clusters with varying H + site densities and identity of central atoms [H x Na 4− x SiW 12 O 40 ( x =0–4) and H y Na 3− y PW 12 O 40 ( y =0–3)] was established with rate assessment, IR spectr…