Role of Ordering Energy in Formation of Grain Structure and Special Boundaries Spectrum in Ordered Alloys with L12 Superstructure

It was revealed that an average energy of special boundaries is proportional to APB energy in the alloys with the L12 superstructure. This fact proves the appearance of the GAPBs in the planes of location of special boundaries in coincidence sites of ordered alloys. It was determined that the more energy of special boundaries in ordered alloys, the more energy of complex stacking fault. There is a correlation between the distribution of special boundaries as a function its relative energy and ordering energy: the more ordering energy, the more degree of washed away of distribution. The correlation between average relative energy of special boundaries and ordering energy was detected: the more ordering energy, the more average energy of special boundaries. The reverse dependence between ordering energy and average number of special boundaries in grains limited by boundaries of general type was discovered.

Comparison of UV and UV-LED activated sodium percarbonate for the degradation of O-desmethylvenlafaxine

As an active metabolite of venlafaxine and emerging antidepressant,Odesmethylvenlafaxine(ODVEN) was widely detected in different water bodies,which caused potential harm to human health and environmental safety.In this study,the comparative work on the ODVEN degradation by UV(254 nm) and UV-LED(275 nm) activated sodium percarbonate(SPC) systems was systematically performed.The higher removal rate of ODVEN can be achieved under UV-LED direct photolysis(14.99%) than UV direct photolysis(4.57%) due to the higher values of photolysis coefficient at the wavelength 275nm.Significant synergistic effects were observed in the UV/SPC(80.38%) and UV-LED/SPC(53.57%) systems and the former exhibited better performance for the elimination of ODVEN.The degradation of ODVEN all followed the pseudo-first-order kinetics well in these processes,and the pseudo-first-order rate constant(kobs) increased with increasing SPC concentration.Radicals quenching experiments demonstrated that both ·OH and CO_(3)·-were involved in the degradation of ODVEN and the second-order rate constant of ODVEN with CO_(3)·-(1.58 × 10^(8)(mol/L)-1sec-1) was reported for the first time based on competitive kinetic method.The introduction of HA,Cl-,NO_(3)-and HCO_(3)-inhibited the ODVEN degradation to varying degrees in the both processes.According to quantum chemical calculation,radical addition at the ortho-position of the phenolic hydroxyl group was confirmed to be the main reaction pathways for the oxidation of ODVEN by·OH.In addition,the oxidation of ODVEN may involve the demethylation,H-abstraction,OH^(-)addition and C-N bond cleavage.Eventually,the UV-LED/SPC process was considered to be more cost-effective compared to the UV/SPC process,although the UV/SPC process possessed a higher removal rate of ODVEN.

Iterative HOEO fusion strategy:a promising tool for enhancing bearing fault feature

As parameter independent yet simple techniques,the energy operator(EO)and its variants have received considerable attention in the field of bearing fault feature detection.However,the performances of these improved EO techniques are subjected to the limited number of EOs,and they cannot reflect the non-linearity of the machinery dynamic systems and affect the noise reduction.As a result,the fault-related transients strengthened by these improved EO techniques are still subject to contamination of strong noises.To address these issues,this paper presents a novel EO fusion strategy for enhancing the bearing fault feature nonlinearly and effectively.Specifically,the proposed strategy is conducted through the following three steps.First,a multi-dimensional information matrix(MDIM)is constructed by performing the higher order energy operator(HOEO)on the analysis signal iteratively.MDIM is regarded as the fusion source of the proposed strategy with the properties of improving the signal-to-interference ratio and suppressing the noise in the low-frequency region.Second,an enhanced manifold learning algorithm is performed on the normalized MDIM to extract the intrinsic manifolds correlated with the fault-related impulses.Third,the intrinsic manifolds are weighted to recover the fault-related transients.Simulation studies and experimental verifications confirm that the proposed strategy is more effective for enhancing the bearing fault feature than the existing methods,including HOEOs,the weighting HOEO fusion,the fast Kurtogram,and the empirical mode decomposition.

Improving energetics in an ideal baroclinic instability case with a Physical Conserving Fidelity model

To improve the energetics in the life cycle of an ideal baroclinic instability case, we develop a Physical Conserving Fidelity model （F-model）, and we compare the simulations from the F-model to those of the traditional global spectral semi-implicit model （control model）. The results for spectral kinetic energy and its budget indicate different performances at smaller scales in the two models. A two-way energy flow emerges in the generation and rapid growth stage of the baroclinic disturbance in the F-model. However, only a downscale mechanism dominates in the control model. In the F-model, the meso- and smaller scales are energized initially, and then an active upscale nonlinear cascade occurs. Thus, disturbances at prior scales are forced by both downscale and upscale energy cascades and by conversion from potential energy. An analysis of the eddy kinetic energy budget also shows remarkable enhancement of the energy conversion rate in the F-model. As a result, characteristics of the ideal baroclinic wave are greatly improved in the F-model, in terms of both intensity and time of formation.

Theoretical investigation of some O-nitrosyl carboxylate biologic molecules——A natural bond orbital study

Theoretical study of several O-nitrosyl carboxylate compounds have been performed using quantum computational ab initio RHF and density functional B3LYP and B3PW91 methods with 6-31G^(**) basis set.Geometries obtained from DFT calculations were used to perform the natural bond orbital(NBO)analysis.It is noted that weakness in the O_(3)-N_(2) bond is due to nO_(1)→σO_(3)-N_(2) delocalization and is responsible for the longer O_(3)-N_(2) bond lengths in O-nitrosyl carboxylate compounds.It is also noted that decreased occupancy of the localized σO_(3)-N_(2) orbital in the idealized Lewis structure,or increased occupancy of σO_(3)-N_(2) of the non-Lewis orbital,and their subsequent impact on molecular stability and geometry(bond lengths)are related with the resulting p character of the corresponding sulfur natural hybrid orbital(NHO)of σ_(O_(3)-N_(2)) bond orbital.In addition,the charge transfer energy decreases with the increase of the Hammett constants of subsitutent groups.