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## Abstract

The former analysis of the structural data in liquid Pb–Te alloys, based on the neutron diffraction measurements for this system, was insufficient to obtain the microscopic and spatial configurations in this system. In order to obtain these configurations, we have newly analyzed by using the Reverse Monte Carlo simulations and the method of Voronoi polyhedron. The partial structure factors $Sij(Q)$ and thereby $gij(r)$ are newly estimated by using the former data of neutron diffraction measurements, which are now exactly reproduced by the obtained total structure factors $S(Q)$. From these results, it is concluded that the liquid Pb0.5Te0.5 is spatially configured by the mixture of some sorts of covalent-type formation of PbTe molecules and dissociated Pb and/or Te ions with conduction electrons, which result is completely consistent with results of electrical resistivity measurements and also with the thermodynamic analysis.

## Abstract

Silver decorated copper doped zinc oxide nanoparticles (Ag@Cu-ZnO) were successfully prepared via sol gel method. X-ray diffraction analysis revealed ZnO wurtzite crystalline structure with the existence of minor peaks attributed to Cu and Ag. The presence of Cu and Ag in addition to ZnO lattice was supplementary verified by EDS data while the shift in the FTIR band confirmed the Cu incorporation within the ZnO host lattice. Both SEM and XRD revealed an increase in particle size with Ag loading. At different frequencies, electrical measurements demonstrated a decrement in the dielectric constant, dielectric loss and AC conductivity with the increment of Ag content. Meanwhile, the Nyquist plots of the impedance measurement showed a single semicircle arc indicating the predominance of grain boundary resistance. This study elucidated the great influence of Ag on Cu-doped ZnO nanoparticles’ structural, dielectric constant and electrical conductivity which make it a promising candidate for catalytic, photocatalytic and adsorption applications.

## Abstract

Diethyl ether (DEE) has been proposed as a biofuel additive for compression-ignition engines, as an ignition improver for homogeneous charge compression ignition (HCCI) engines, and as a suitable component for dual-fuel mixtures in reactivity-controlled compression ignition (RCCI) engines. The combustion in these engines is significantly controlled by low-temperature (LT) chemistry. Fundamental studies of DEE LT oxidation chemistry and of its influence in fuel-mixture oxidation are thus highly important, especially at elevated pressures. Elevated pressure speciation data were measured for the LT oxidation of DEE, of its similarly-structured linear five-heavy-atom hydrocarbon fuel (n-pentane), and of a mixture of the two fuels in a jet-stirred reactor (JSR) in the temperature range of 400–1100 K and at various pressures up to 10 bar. The pressure influence on the LT oxidation chemistry of DEE was investigated by a comparison of the measured profiles of oxidation products. The results for DEE and n-pentane were then inspected with regard to fuel structure influences on the LT oxidation behavior. The new speciation data were used to test recent kinetic models for these fuels [Tran et al., Proc. Combust. Inst. 37 (2019) 511 and Bugler et al., Proc. Combust. Inst. 36 (2017) 441]. The models predict the major features of the LT chemistry of these fuels well and could thus subsequently assist in the data interpretation. Finally, the LT oxidation behavior of an equimolar mixture of the two fuels was explored. The interaction between the two fuels and the effects of the pressure on the fuel mixture oxidation were examined. In addition to reactions within the combined model for the two fuels, about 80 cross-reactions between primary reactive species generated from these two fuel molecules were added to explore their potential influences.

## Abstract

Using freshly synthesized Fe(OH)2 matrix and HAuCl4 as precursor, l-lysine as stabilizer and linker, Au nanoparticles coated onto γ-Fe2O3 substrate were in-situ synthesized at room temperature. The Au@Fe2O3 hybrid composites with small highly dispersed gold particles (∼3 nm) exhibited high catalytic activity towards 4-nitrophenol reduction and the oxidation of benzyl alcohol. The results indicated the rate constant for 4-nitrophenol reduction was 5.3 × 10−2 s−1, and displayed efficient catalytic performance in terms of turnover number (TOF) of 134.8 h−1 for the oxidation of benzyl alcohol at 90 ± 1 °C. Furthermore, the facial electrode potential-driven in situ synthesis method paved the way of other metal nanoparticles over Fe2O3.

## Abstract

The aim of this study is to investigate the efficiency of heterogeneous Photo-bio-Fenton-like process and adsorption process for phosphorus removal from wastewater. The results showed that both of these processes can reach 98 and 92% removal efficiencies phosphate (P) and Chemical Oxygen Demand (COD), respectively. The findings of kinetic and isotherm studies revealed that data of P removal highly correlated with the pseudo-second-order kinetic model and Langmuir isotherm. The quenching experiments determined that both hydroxyl radicals and sulfate radicals are key factors for the removal of contamination and the sulfate radicals were also the dominant radicals.

## Abstract

Five acceptor-donor-acceptor molecules having different core units with 2-(2-Methylene-3-oxo-indane-1-ylidene)malononitrile as end capped terminal acceptor unit were designed. The ground state geometries and electronic properties were calculated by using density functional theory (DFT) at MPW1PW91/6-31G(d,p) level of theory. The absorption spectra were computed by using time dependent DFT at MPW1PW91/6-31G(d,p) level of theory. The designed molecules have broad absorption range in visible region. M3 shows relatively lower band gap so that having high light harvesting efficiency (LHE). The molecules consider as better hole blocking materials in term of high ionization potentials. The reorganization energies calculation of M1, M2 and M4 manifests that these molecules are the optimal candidate for electron transportation. High value of Voc has been observed for molecules which would favorably contribute in power conversion efficiency. M1, M2, M4 and M5 are more stable in terms of absolute hardness and electrostatic potential surfaces. All molecules show good opto-electronic properties in the aspect of their use in photovoltaic application.

## Abstract

Corrosion at elevated temperature is a serious problem in running thermal power plants because of the use of low-grade fuels that contain substantial amounts of sulphur, vanadium, sodium etc. This article reports the high-temperature corrosion of weld metal and heat-affected zone (HAZ) of shielded metal arc-welding (SMAW) weldment in GrA1 steel in a molten salt (Na2SO4–60% V2O5) environment at 900°C under cyclic conditions. The thermogravimetric technique was used to observe the kinetics of corrosion. The corrosion products formed on weld metal and HAZ of SMAW welded steel were characterized by scanning electron microscopy with energy dispersive X-ray analysis (EDX) and X-ray diffraction pattern. Weld metal was found to oxidize at a higher rate than those of HAZ due to the presence of sodium and sulphur in the inner oxide scale as confirmed by EDX, and this leads to high corrosion rate (in terms of weight gain).

## Abstract

High-resolution rotational spectroscopy was used to investigate the conformational landscape of methyl-3,3,3-trifluoropyruvate, a small, partially-fluorinated molecule, which is of interest because of its chemical properties and reactivity in contrast to the unfluorinated species. Methyl 3,3,3-trifluoropyruvate is also subject to two possible large amplitude motions of the methyl and trifluoromethyl group. However, only the methyl rotor gives rise to the tunneling splitting specific to individual conformers. In the rotational spectrum measured in the frequency region from 6 to 27 GHz, the identified conformers, s-cis and s-trans, were fitted to experimental accuracy, resulting in the accurate determination of the vibrational ground state rotational constants $A0=2185.0582736 MHz$, , and $C0=803.52028795 MHz$ for the s-cis conformer, and $A0=2706.9024(49) MHz$, , and for the s-trans conformer. Additionally the barrier heights of the methyl rotor $V3CH3=363.11694 cm−1$ and $V3(CH3)=389.290(80) cm−1$ were obtained for the s-cis and s-trans conformer, respectively.

## Abstract

The effect of the addition of 2CaO·SiO2 solid particles on dephosphorization behavior in carbon-saturated hot metal was investigated. The research results showed that the addition of 2CaO·SiO2 particles have little influence on desilication and demanganization, and the removal of [Si] and [Mn] occurred in the first 5 min with different conditions where the contents of 2CaO·SiO2 particles addition for the conditions 1, 2, 3, 4, and 5 are 0, 2.2, 6.4, 8.6, and 13.0 g, respectively. The final dephosphorization ratios for the conditions 1, 2, 3, 4, and 5 are 61.2%, 66.9%, 79.6%, 63.0%, and 78.1%, respectively. The dephosphorization ratio decreases with the increase of 2CaO·SiO2 particles in the first 3 min. The reason for this is that the dephosphorization process between hot metal and slag containing C2S phase consisted of two stages: Stage 1, [P] transfers from hot metal to liquid slag and Stage 2, the dephosphorization production (3CaO·P2O5) in liquid slag reacts with 2CaO·SiO2 to form C2S–C3P solid solution. The increase of 2CaO·SiO2 particles increases the viscosity of slag and weakens the dephosphorization ability of the stage 1. The SEM and XRD analyses show that the phase of dephosphorization slag with the addition of different 2CaO·SiO2 particles is composed of white RO phase, complex liquid silicate phase, and black solid phase (C2S or C2S–C3P). Because the contents of C2S–C3P and 2CaO·SiO2 in slag and the dephosphorization ability of the two stages are different, the dephosphorization ability with different conditions is different.