Materials Literature
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We investigated the adsorption of diatomic molecules, CO, NO, and ${\mathrm{O}}_{2}$, denoted by $X\mathrm{O}$ on iron tape-porphyrin (FeTP) using first-principles calculations based on density functional theory. In this work, we present the structure and electronic properties of iron tape-porphyrin and its complexes…
We report on an electrophoretic deposition (EPD) method that is suited for the preparation of both ZnO thin films and micropatterns. By applying small DC voltages between a Cu electrode and a conductive Si substrate, submersed in a suspension of ZnO quantum dots, we can cover entire substrates with ZnO layers of a tun…
A series of TROI steam explosion experiments was performed using various prototypic melts. The melt was pure zirconia, eutectic corium (70: 30 weight percent of UO2: ZrO2) or iron-added eutectic corium. In this series, an experiment with pure zirconia, two experiments with eutectic corium, and three experiments with i…
Abstract Bi‐layered composites of polyaniline (PANI) and poly( o ‐anisidine) (POA) were investigated for corrosion protection of low carbon steel (LCS). In this work, homopolymers and bi‐layers of PANI and POA were electropolymerized on LCS from an aqueous salicylate solution by using cyclic voltammetry. These coating…
This study deals with the chemical modification of calcium carbonate (CaCO3) by means of coupling agents and its effect on the mechanical, rheological, and thermal properties of the ternary composite of low density polyethylene (LDPE), calcium carbonate (CaCO3), and maleic anhydride-grafted low density polyethylene (M…
Abstract Three linear pentablock quintopolymers (l‐SIDMV), where S is polystyrene (PS), I polyisoprene‐1,4 (PI), D poly(dimethylsiloxane) (PDMS), M poly( tert ‐butyl methacrylate) (P t BuM), and V poly(2‐vinylpyridine) (P2VP), were synthesized by anionic polymerization high vacuum techniques. The approach involves the…
The results of a DFT theoretical investigation on the catalytic mechanism of the QC enzyme are presented. A rather large model-system is used. It includes the most important residues that are believed to play a key-role in the catalysis. The computational results show that the rate-determining step of the catalytic pr…
The electronic structure of a σ-FeCr compound in a paramagnetic state was calculated for the first time in terms of isomer shifts and quadrupole splittings. The former were calculated using the charge self-consistent Korringa-Kohn-Rostoker (KKR) Green's function technique, while the latter were estimated from an exten…
We studied the structural and electronic properties of some of the Ba and Sr guest-containing type-I semiconductor clathrate alloys ${\text{Ba}}_{8}{\text{Ga}}_{16}{\text{Si}}_{x}{\text{Ge}}_{30\ensuremath{-}x}$ and ${\text{Sr}}_{8}{\text{Ga}}_{16}{\text{Si}}_{x}{\text{Ge}}_{30\ensuremath{-}x}$ for three values of the…
A series of Ni/SBA-15/Al(2)O(3)/FeCrAl metal monolithic catalysts with Ni loadings varying between 3 % and 16 % were prepared, and their structure was characterized by various techniques. The catalytic activity of the catalyst for methane reforming with CO(2) leading to synthesis gas was evaluated using a fixed-bed re…
Abstract Maleic anhydride functionalized acrylonitrile–butadiene–styrene (ABS‐ g ‐MA) copolymers were prepared via an emulsion polymerization process. The ABS‐ g ‐MA copolymers were used to toughen polyamide 6 (PA‐6). Fourier transform infrared results show that the maleic anhydride (MA) grafted onto the polybutadiene…
Abstract Shape memory fibers (SMFs) were prepared via melt spinning. The fibers underwent different heat treatments to eliminate internal stress and structure deficiency caused during melt spinning. The influences of heat treatments on the SMF crystallinity, molecular orientation, hydrogen bonding, and shape memory be…
The microfluidic approach emerges as a new and promising technology for the synthesis of nanomaterials. A microreactor allows a variety of reaction conditions to be quickly scanned without consuming large amounts of raw material. In this study, we investigated the synthesis of water soluble 1-thioglycerol-capped Mn-do…
Abstract The use of polyaniline (PANI) as catalyst support for heterogeneous catalysts and their application in chemical catalysis is hitherto rather poorly known. We report the successful synthesis of highly dispersed PANI‐supported platinum catalysts (particle sizes between 1.7 and 3.7 nm as revealed by transmission…
Abstract Thermal dependences of the magnetic susceptibility of the glass‐coated microwires with compositions Fe 3 P and SnMn prepared by the Taylor–Ulitovski method have been determined. Direct measurements of the adiabatic temperature change revealed Δ T ad of 0.04 K in the SnMn and Δ T ad of 0.02 K in the Fe 3 P mic…
We report the synthesis and structural characterisation of a family of finite molecular chains, specifically [{[R(2)NH(2)](3)[Cr(6)F(11)(O(2)CCMe(3))(10)]}(2)] (in which R=nPr 1, Et 2, nBu 3), [{Et(2)NH}(2){[Et(2)NH(2)](3)[Cr(7)F(12)(O(2)CCMe(3))(12)][HO(2)CCMe(3)](2)}(2)] (4), [{[Me(2)NH(2)](3)[Cr(6)F(11)(O(2)CCMe(3)…
Abstract Poly(phenylene sulfide) (PPS)/poly(butylene terephthalate) (PBT) (60/40 w/w) blend nanocomposites (PPS/PBTs) were prepared by direct melt compounding of PPS, PBT, and organoclay. The morphology and rheology of PPS/PBTs were investigated using scanning electron microscope and transmission electron microscope a…
The hierarchical structure of semidilute suspensions of single-walled carbon nanotubes in polymeric matrices, studied by the use of ultrasmall and small angle neutron scattering, indicates an aggregate size that is independent on both nanotube concentration and polymer matrix and a mesh within the floc that becomes sl…
We have developed a flowing gas phase reaction method for synthesizing ZnO nanotetrapods. The synthesis was carried out in a tube furnace under air pressure using air and nitrogen as reactive and carrying gases. The zinc precursor was provided by carbothermal reduction of ZnO powder. The source material transformation…
The electronic and magnetic structures of the double perovskite oxide Ba 2MnWO6 (BMW) were determined by employing the density functional theory within the generalized gradient approximation (GGA) + U approach. BMW is considered a prototype double perovskite due to its high degree of B-site ordering and is a good case…