Search results

The final structural optimisation step is required also to result in a reduction in the total energy of less than 10−5 Ha.
The data for this comparison are presented below.
The change in the relative energies of the different spin states is most likely a consequence of the increased volume associated with the cage site in the ISF, and the additional splitting of the d-orbitals of the iron due to the local reduction in symmetry (effectively an additional local crystal field splitting).
The analysis of the data obtained to date do not show any clear relationship between the strain in the silicon in the vicinity of the Fe atom and the magnitude of the binding energy, and it seemsa/b c a' b' c' d' e' f' g' −0.5 −0.4 −0.3 −0.2 −0.1 0.0 0.1 Binding Energy (eV) neutral positive negative GB sites ISF sites Fig. 3: Binding energy of iron to the ISF and Σ5GB as a function of site (Fig. 1) and charge state.

A detailed survey over the modern literature data led to the conclusion that there is a great interest on imine-based compounds (azomethines), which is directed for the design and synthesis of new structures that can be implemented as new materials for nowadays technologies.
The oligomers O1, O2 and O3 whose structures are shown in figure 1 were synthesized according to the literature data [6].
In DCM, the addition of one drop of diluted HCl solution led to a new absorption band, bathochromically shifted and centered at 548, 540 and 562 nm for O1, O2 and O3, respectively, being accompanied by the reduction of neutral ICT state absorptions.
The successive addition of HCl acid up to 10 drops induced different optical changes for the studied oligomers: the violet DCM solution of O1 has undergone a discoloration to light violet reflected in the UV-Vis absorption by the reduction band from 548 nm along with a 15 nm blue shift.

A reduction in emissions of greenhouse gas plays an important role in fighting global warming, reducing the occurrence of extreme climate and improving land desertification.
Accelerating rhythm of exploration and exploitation of unconventional gas including tight sand gas is an inevitable choice for China to ease the contradiction between supply and demand of natural gas, which is also of great significance in the adjustment and optimization of energy structure in China and the reduction of greenhouse gas emissions.
Data of tight sand gas reserve is more reliable, while data of shale gas reserve is highly speculative; 2.

Synthetic dyes, such as methylene blue (MB), are very difficult to remove in effluents since they remain stable against common oxidation and reduction processes [7].
The experimental data were then fitted to the pseudo-first-order (PFO) and pseudo-second-order (PSO) kinetic models expressed linearly as follows: ln (qe-qt)=ln qe-k1t (1) tqt=1k2qe2+tqe (2) where qt is the amount of adsorbate adsorbed at time t (mg⋅g-1), qe is the equilibrium adsorption capacity (mg⋅g-1), and k1 and k2 are the PFO and PSO rate constants, respectively.
It was revealed that the experimental data quite accurately fitted the PSO model with an R2 of 0.9999.
Karakişla, Simultaneous Deposition of Poly(o-Anisidine) and Noble Ag Particles on Wool Fabric and The Evaluation of Its Performance as Catalyst in Dye Reduction, Journal of the Turkish Chemical Society Section A: Chemistry 6(2), (2019) 225–236

A reduction of wear by adhesion was detected for both strategies within compression-torsion-tribometer tests.
Specimens are painted in white on the lateral area for reduction of laser interference in the profile measurement.
The measured data is in between the maximum friction factor m = 1 and the sticking conditions.
Alexej Klubakov, B.Sc. for his support in the execution of the experiments and subsequent data processing.

Civil structures along the time have been suffering damages that imply a reduction on it’s structural capacity, [1].
A typical example of the carry capacity reduction in a structure happens because the oxidation of steel, [2, 3].
To simulate and comprehend this behavior, the applied methodology consisted to draw a diagram moment -curvature, generated by the data that were obtained through a numerical model, a similar methodology that were used by [6,3], but not presented the full model in these publications.
Table 2 presents a comparison between acquired results on rupture tests and theoretical data obtained by the proposed model revealing great concordance.

The results (in particular the profile lengths) were found to be very sensitive to temperature data in the die system and for this reason table 1 reports all the measured temperatures in close detail.
Temperature data and results for the extrusion benchmark (oven temperature: 480°C, billet surface temperature 460°C once in the container) Exp.
Back to the benchmark experiment, the typical load-stroke curve is shown in figure 5, with a maximum at the beginning of the process and subsequent decreasing load caused by the reduction in billet length.
- At low speeds, the thicker profiles flow faster then the thinner ones; the conical pocket resulted in approximately 10% speed reduction with respect to the stepped one.

However, the totality of the experimental data obtained by now in the world shows that no polymer product with characteristics comparable to the products obtained by casting has been obtained by 3D printing.
Reduction of R/R to -0,025 leads to a significant increase in impact resistance without a cut, due to the formation of a denser structure without gaps.
In the case of samples with orientation of the filaments at an angle of 0°, a reduction in the air gap between rasters to -0.025 mm, leads to the fact that the samples cease to break down when a shock load is applied without an incision, and plastic flow is manifested.
Conclusions Thus, the set of data obtained in this work indicates that the mechanical properties of the printed products from polyphenylene sulfone are significantly affected by the parameters of 3D printing.

The residual stress σ in the plane of ZnO thin films can be measured using the following equation [17]: σ= 2C13-C11+C12C33/C13C0-C/C0 (2) where C is the lattice constant of ZnO thin films calculated from XRD data, C0 is the strain free lattice parameter bulk ZnO (0.5206 nm), and Cij is the elastic stiffness constants of ZnO, namely, C11 = 208.8 GPa, C12 = 119.7 GPa, C13 = 104.2 GPa, C33 = 213.8 GPa.
However, ZnO is easy to be decomposed into Zn and O2 at high temperature, which leads to the reduction of the grain size and the quality of crystal.
Apparently, the UV emission of the spectrum at around 380 nm is due to the radiative rembinations of free excitions from the conduction to the valance band edge, which means that a reduction of Zn interstitials in ALD-ZnO films after annealing.
Hastings, Rietveld refinement of debye-scherrer synchrotron X-ray data from Al2O3, J.

A key role belongs to lattice defects, in particular edge dislocations, which promote dramatic changes in the electronic structure, primarily a reduction of the optical gap due to the splitting off of local electronic states from both valence and conduction bands.
α-RDX is also known to undergo a phase transition into high-pressure phase γ-RDX at approximately 4.0 GPa at room temperature with a 1.6 % reduction in volume [8,9].
At the pressures lower then 50 GPa, the data were obtained with KBr.
On the other hand, the data at 65.5 GPa was obtained without KBr.