Coated boron layers by boronization and a real-time boron coating using an impurity powder dropper in the LHD

In the Large Helical Device(LHD),diborane(B2H6)is used as a standard boron source for boronization,which is assisted by helium glow discharges.In 2019,a new Impurity Powder Dropper(IPD)system was installed and is under evaluation as a real-time wall conditioning technique.In the LHD,which is a large-sized heliotron device,an additional helium(He)glow discharge cleaning(GDC)after boronization was operated for a reduction in hydrogen recycling from the coated boron layers.This operational time of 3 h was determined by spectroscopic data during glow discharges.A flat hydrogen profile is obtained on the top surface of the coated boron on the specimen exposed to boronization.The results suggest a reduction in hydrogen at the top surface by He-GDC.Trapped oxygen in coated boron was obtained by boronization,and the coated boron,which has boron-oxide,on the first wall by B-IPD was also shown.Considering the difference in coating areas between B2H6 boronization and B-IPD operation,it would be most effective to use the IPD and B2H6 boronization coating together for optimized wall conditioning.

Prediction of impurity spectrum function by deep learning algorithm

By using the numerical renormalization group(NRG)method,we construct a large dataset with about one million spectral functions of the Anderson quantum impurity model.The dataset contains the density of states(DOS)of the host material,the strength of Coulomb interaction between on-site electrons(U),and the hybridization between the host material and the impurity site(Γ).The continued DOS and spectral functions are stored with Chebyshev coefficients and wavelet functions,respectively.From this dataset,we build seven different machine learning networks to predict the spectral function from the input data,DOS,U,andΓ.Three different evaluation indexes,mean absolute error(MAE),relative error(RE)and root mean square error(RMSE),are used to analyze the prediction abilities of different network models.Detailed analysis shows that,for the two kinds of widely used recurrent neural networks(RNNs),gate recurrent unit(GRU)has better performance than the long short term memory(LSTM)network.A combination of bidirectional GRU(BiGRU)and GRU has the best performance among GRU,BiGRU,LSTM,and BiLSTM.The MAE peak of BiGRU+GRU reaches 0.00037.We have also tested a one-dimensional convolutional neural network(1DCNN)with 20 hidden layers and a residual neural network(ResNet),we find that the 1DCNN has almost the same performance of the BiGRU+GRU network for the original dataset,while the robustness testing seems to be a little weak than BiGRU+GRU when we test all these models on two other independent datasets.The ResNet has the worst performance among all the seven network models.The datasets presented in this paper,including the large data set of the spectral function of Anderson quantum impurity model,are openly available at https://doi.org/10.57760/sciencedb.j00113.00192.

Gyro-Landau-fluid simulations of impurity effects on ion temperature gradient driven turbulence transport

The effects of impurities on ion temperature gradient(ITG)driven turbulence transport in tokamak core plasmas are investigated numerically via global simulations of microturbulence with carbon impurities and adiabatic electrons.The simulations use an extended fluid code(ExFC)based on a four-field gyro-Landau-fluid(GLF)model.The multispecies form of the normalized GLF equations is presented,which guarantees the self-consistent evolution of both bulk ions and impurities.With parametric profiles of the cyclone base case,well-benchmarked ExFC is employed to perform simulations focusing on different impurity density profiles.For a fixed temperature profile,it is found that the turbulent heat diffusivity of bulk ions in a quasi-steady state is usually lower than that without impurities,which is contrary to the linear and quasilinear predictions.The evolutions of the temperature gradient and heat diffusivity exhibit a fast relaxation process,indicating that the destabilization of the outwardly peaked impurity profile is a transient state response.Furthermore,the impurity effects from different profiles can obviously influence the nonlinear critical temperature gradient,which is likely to be dominated by linear effects.These results suggest that the improvement in plasma confinement could be attributed to the impurities,most likely through adjusting both heat diffusivity and the critical temperature gradient.

Anomalous metastable hcp Ni nanocatalyst induced by non-metal N doping enables promoted ammonia borane dehydrogenation

Developing high-performing non-noble transition metal catalysts for H_(2) evolution from chemical hydrogen storage materials is of great significance for the hydrogen economy system, yet challenging. Herein,we present for the first time that anomalous metastable hexagonal close-packed Ni nanoparticles induced by heteroatom N doping encapsulated in carbon(N-hcp-Ni/C) can exhibit admirable catalytic performance for ammonia borane(AB) dehydrogenation, prominently outperforming conventional fcc Ni counterpart with similar morphology and favorably presenting the state-of-the-art level.Comprehensive experimental and theoretical studies unravel that unusual hcp phase engineering of Ni together with N doping could induce charge redistribution and modulate electronic structure, thereby facilitating H_(2)O adsorption and expediting H_(2)O dissociation(rate-determining step). As a result, AB dehydrogenation can be substantially boosted with the assistance of N-hcp-Ni/C. Our proposed strategy highlights that unconventional crystal phase engineering coupled with non-metal heteroatom doping is a promising avenue to construct advanced transition metal catalysts for future renewable energy technologies.

Direct observation of the distribution of impurity in phosphorous/boron co-doped Si nanocrystals

Doping in Si nanocrystals is an interesting topic and directly studying the distribution of dopants in phosphorous/boron co-doping is an important issue facing the scientific community.In this study,atom probe tomography is performed to study the structures and distribution of impurity in phosphorous/boron co-doped Si nanocrystals/SiO_(2) multilayers.Compared with phosphorous singly doped Si nanocrystals,it is interesting to find that the concentration of phosphorous in co-doped samples can be significantly improved.Theoretical simulation suggests that phosphorous-boron pairs are formed in co-doped Si nanocrystals with the lowest formation energy,which also reduces the formation energy of phosphorous in Si nanocrystals.The results indicate that co-doping can promote the entry of phosphorous impurities into the near-surface and inner sites of Si nanocrystals,which provides an interesting way to regulate the electronic and optical properties of Si nanocrystals such as the observed enhancement of conductivity and sub-band light emission.

SOLPS-ITER drift modeling of neon impurity seeded plasmas in EAST with favorable and unfavorable toroidal magnetic field direction

To better understand divertor detachment and asymmetry in the Experimental Advanced Superconducting Tokamak(EAST),drift modeling via the comprehensive edge plasma code SOLPS-ITER of neon impurity seeded plasmas in favorable/unfavorable toroidal magnetic field(BT)has been performed.Firstly,electrostatic potential/field(f/E)distribution has been analyzed,to make sure that f and E are correctly described and to better understand drift-driven processes.After that,drift effects on divertor detachment and asymmetry have been focused on.In accordance with the corresponding experimental observations,simulation results demonstrate that in favorable BTthe onset of detachment is highly asymmetric between the inner and outer divertors;and reversing BT can significantly decrease the magnitude of in-out asymmetry in the onset of detachment,physics reasons for which have been explored.It is found that,apart from the well-known E×B drift particle flow from one divertor to the other through the private flux region,scrape-off layer(SOL)heat flow,which is much more asymmetrically distributed between the high field side and low field side for favorable BTthan that for unfavorable B_T,is also a critical parameter affecting divertor detachment and asymmetry.During detachment,upstream pressure(P_u)reduction occurs and tends to be more dramatical in the colder side than that in the hotter side.The convective SOL heat flow,emerging due to in-out asymmetry in P_u reduction,is found to be critical for understanding divertor detachment and asymmetry observed in EAST.To better understand the calculated drastic power radiation in the core and upstream SOL,drift effects on divertor leakage/retention of neon in EAST with both BTdirections have been addressed for the first time,by analyzing profile of poloidal neon velocity and that of neon ionization source from atoms.This work can be a reference for future numeric simulations performed more closely related to experimental regimes.

Hydrogenic donor impurity states and intersubband optical absorption spectra of monolayer transition metal dichalcogenides in dielectric environments

The hydrogenic donor impurity states and intersubband optical absorption spectra in monolayer transition metal dichalcogenides(ML TMDs) under dielectric environments are theoretically investigated based on a two-dimensional(2D)nonorthogonal associated Laguerre basis set. The 2D quantum confinement effect together with the strongly reduced dielectric screening results in the strong attractive Coulomb potential between electron and donor ion, with exceptionally large impurity binding energy and huge intersubband oscillator strength. These lead to the strong interaction of the electron with light in a 2D regime. The intersubband optical absorption spectra exhibit strong absorption lines of the non-hydrogenic Rydberg series in the mid-infrared range of light. The strength of the Coulomb potential can be controlled by changing the dielectric environment. The electron affinity difference leads to charge transfer between ML TMD and the dielectric environment, generating the polarization-electric field in ML TMD accompanied by weakening the Coulomb interaction strength. The larger the dielectric constant of the dielectric environment, the more the charge transfer is, accompanied by the larger polarization-electric field and the stronger dielectric screening. The dielectric environment is shown to provide an efficient tool to tune the wavelength and output of the mid-infrared intersubband devices based on ML TMDs.

Four-Electron Systems in the Impurity Hubbard Model. Second Triplet State. Spectra of the System in the ν-Dimensional Lattice Zν

We consider an energy operator of four-electron system in the Impurity Hubbard model with a coupling between nearest-neighbors. The spectrum of the systems in the second triplet state in a ν-dimensional lattice is investigated. For investigation the structure of essential spectra and discrete spectrum of the energy operator of four-electron systems in an impurity Hubbard model, for which the momentum representation is convenient. In addition, we used the tensor products of Hilbert spaces and tensor products of operators in Hilbert spaces and described the structure of essential spectrum and discrete spectrum of the energy operator of four-electron systems in an impurity Hubbard model for the second triplet state of the system. The investigations show that the essential spectrum of the system consists of the union of no more than sixteen segments, and the discrete spectrum of the system consists of no more than eleven eigenvalues.

Quantification of Structurally Alert Mutagenic Impurities in Meropenem Trihydrate Drug Substance by Liquid Chromatography with High Resolution Mass Spectrometer (LC-HRMS)

Potential mutagenic impurities in Active Pharmaceutical Ingredient, Meropenem Trihydrate were assessed and a novel analytical method for their quantification was developed and validated. This Liquid Chromatographic method using High Resolution Mass Spectrometer (LC-HRMS) technique is proved to be suitable for simultaneous quantification of all ten identified impurities with required specificity, sensitivity, resolution, precision, accuracy, and other method characteristics as per ICH Guidelines. The acceptable limit of less than 2.9 μg/g was considered for evaluations, based on drug substance dosage and duration of treatment. The method stands most sensitive with a Limit of Detection of 0.35 μg/g, considering the challenge full acceptance criteria as per current regulatory standards.

基于Mean Decrease Impurity改进XGBoost算法

针对XGBoost算法在处理高维数据集分类准确率和效率下降的情况,文中提出一种基于mean decrease impurity算法改进的XGBoost算法;并设计频数算法解决mean decrease impurity算法对特征重要度排名的随机性。实验结果表明,本方法预测效率以及准确率要优于未改进XGBoost算法,同时mean decrease impurity算法也优于基于方差算法。因此,文中所提出的分类方法具有更高的准确率和效率。

Modification Behavior of Trace Rare Earth on Impurity Phases in Commercial Purity Aluminum

Modifying effect and mechanism of trace rare earth on Fe(Si) rich impurity phases in commercial purity aluminum were studied with the aids of SEM, EDAX, TEM, etc. It is found that Ce rich mixed rare earth (RE) is an effective modifying agent, which makes the coarse Fe rich impurity phases transform into complex compounds of tiny, sphere/short stick form, thus improving mechanical properties of this material; its modifying mechanism is in that RE gathering in front of solid/liquid interface enters into the impurity phases, forming complex (AlFeSiRE) compounds; or is adsorbed in the impurity phases surface, impeding the growth of impurity phases; however, excessive RE will result in the increasing of RE compounds (secondary phases), and plasticity reduction of this material. Therefore, its addition amount should be less than 0 07% (mass fraction).

Effect of electric field on the spectrum and the persistent current of a quantum ring with two electrons （II） additional effect of a charged impurity

This paper studies the effect of a charged impurity together with or without an external homogeneous electric field on a quantum ring threaded by a magnetic field B and containing two electrons. The potential caused by the impurity has been plotted which is helpful to the understanding of the electronic structures inside the ring. The deep valley appearing in the potential curve is the source of localization, which affects seriously the Aharonov-Bohm oscillation （ABO） of the energy and persistent current. It also causes the fluctuation of the total orbital angular momentum L of the pair of electrons. It is found that the appearance of the impurity reduces the domain of the fractional ABO. During the increase of B, the domain of the integral ABO may appear earlier when B is even quite small. The transition from the localized states to extended states has also been studied. Furthermore, it has deduced a set of related formulae for a transformation, by which an impurity with a charge ep placed at an arbitrary point Rp is equivalent to an impurity with a revised charge ep placed at the X-axis with a revised radial distance Rp. This transformation facilitates the calculation and make the analysis of the physical result clearer.

Prospects to the formation and control of potential dimer impurity E of pantoprazole sodium sesquihydrate

Pantoprazole sodium, a substituted benzimidazole derivative, is an irreversible proton pump inhibitor which is primarily used for the treatment of duodenal ulcers, gastric ulcers, and gastroesophageal reflux disease (GERD). The monographs of European Pharmacopoeia (Ph. Eur.) and United States Pharmacopoeia (USP) specify six impurities, viz.;impurities A, B, C, D, E and F, respectively for its active pharmaceutical ingredient (API). The identification and synthesis of all impurities except impurity E are well described in the literature;however, there is no report related to impurity E. The prospects to the formation and controlling of impurity E up to -0.03% in the synthesis of pantoprazole sodium sesquihydrate (PAN) were discussed in detail for the first time. The present work described the journey towards the successful development of an optimal preparation procedure of dimer impurity E. The most plausible mechanism involved in the formation of impurity E has been proposed.

Investigation of impurity transport using laser blow-off technique in the HL-2A Ohmic and ECRH plasmas

Impurity transports in two neighboring discharges with and without electron cyclotron resonance heating（ECRH）are studied in the HL-2A tokamak by laser blow-off（LBO） technique.The progression of aluminium ions as the trace impurity is monitored by soft x-ray（SXR） and bolometer detector arrays with good temporal and spatial resolutions.Obvious difference in the time trace of the signal between the Ohmic and ECRH L-mode discharges is observed.Based on the numerical simulation with one-dimensional（1D） impurity transport code STRAHL,the radial profiles of impurity diffusion coefficient D and convective velocity V are obtained for each shot.The result shows that the diffusion coefficient D significantly increases throughout the plasma minor radius for the ECRH case with respect to the Ohmic case,and that the convection velocity V changes from negative（inward） for the Ohmic case to partially positive（outward） for the ECRH case.The result on HL-2A confirms the pump out effect of ECRH on impurity profile as reported on various other devices.

Pressure influence on the Stark effect of impurity states in a strained wurtzite GaN/Al_xGa_(1-x)N heterojunction

A variational method is adopted to investigate the properties of shallow impurity states near the interface in a free strained wurtzite GaN/AlxGa1-xN heterojunction under hydrostatic pressure and external electric field by using a simplified coherent potential approximation. Considering the biaxial strain due to lattice mismatch or epitaxial growth and the uniaxial strains effects, we investigated the Stark energy shift led by an external electric field for impurity states as functions of pressure as well as the impurity position, A1 component and areal electron density. The numerical result shows that the binding energy near linearly increases with pressure from 0 to 10 GPa. It is also found that the binding energy as a function of the electric field perpendicular to the interface shows an un-linear red shift or a blue shift for different impurity positions. The effect of increasing x on blue shift is more significant than that on the red shift for the impurity in the channel near the interface. The pressure influence on the Stark shift is more obvious with increase of electric field and the distance between an impurity and the interface. The increase of pressure decreases the blue shift but increases the red shift.

Synthesis,isolation,identification and characterization of new process-related impurity in isoproterenol hydrochloride by HPLC,LC/ESI-MS and NMR

One unknown impurity （Imp-II） during the analysis of laboratory batches of isoproterenol hydrochloride was detected in the level ranging from 0.04% to 0.12% by high performance liquid chromatography with UV detection. The unknown impurity structure was proposed as 4-[2-（propan-2oylamino）ethyl]benzene-l,2-diol （Imp-II） using the liquid chromatography-mass spectrophotometry （LC-MS） analysis. Imp-II was isolated by semi-preparative liquid chromatography from the impurity-enriched reaction crude sample. Its proposed structure was confirmed by nuclear magnetic spectroscopy such as 1H, 13C, DEPT （1D NMR）, HSQC （2D NMR） and infrared spectroscopy （IR）, and retention time and purity with HPLC followed by the chemical synthesis. Due to less removable nature of Imp-II during the purification, the synthetic process was optimized proficiently to control the formation of Imp-II below to the limit 〈 0.12% in the course of reaction. The new chemical route was developed for the preparation of this impurity in required quantity with purity to use as reference standard. The most probable mechanism for the formation of Imp-II was discussed in details.

Influence of Fe_2O_3 Impurity on the Crystalline Structure of Cordierite Synthesized from Waste Aluminum Slag

The influence of Fe2O3 impurity on the crystalline structure of cordierite synthesized from waste aluminum slag is discussed. XRD and SEM techniques were employed to characterize the crystalline structure and microstructure of each specimen. Philips X’pert plus software was used to determine the lattice parameters of each specimen. The results show that the Fe2O3 content of 0.8～1.6wt% is beneficial to the formation of cordierite, with the cordierite amount reaching 90wt%. So 0.8～1.6wt% is considered as the allowable Fe2O3 content in the specimens and 0.8wt% is determined to be the best after overall analysis. Plus software analysis shows that the cordierite in each specimen has the same symmetrical hexagonal structure as the single crystal, and the lattice parameters as well as the lattice dimensions change slightly.

Identification,synthesis and characterization of an unknown process related impurity in eslicarbazepine acetate active pharmaceutical ingredient by LC/ESI-IT/MS,~1H,^(13)C and ~1H-~1H COSY NMR

A new impurity was detected during high performance liquid chromatographic （HPLC） analysis of eslicarbazepine acetate active pharmaceutical ingredient. The structure of unknown impurity was postulated based on liquid chromatography mass spectrometry using electrospray ionization and ion trap analyzer （LC/ESI-IT/MS） analysis. Proposed structure of impurity was unambiguously confirmed by synthesis followed by characterization using 1H, 13C nuclear magnetic resonance spectrometry （NMR）, 1H-1H correlation spectro-scopy （COSY） and infrared spectroscopy （IR）. Based on the spectroscopic and spectrometric data, unknown impurity was characterized as 5-carbamoyl-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl propionate.

Development of vacuum ultraviolet spectroscopy for measuring edge impurity emission in the EAST tokamak

The dominant wavelength range of edge impurity emissions moves from the visible range to the vacuum ultraviolet(VUV)range,as heating power increasing in the Experimental Advanced Superconducting Tokamak(EAST).The measurement provided by the existing visible spectroscopies in EAST is not sufficient for impurity transport studies for high-parameters plasmas.Therefore,in this study,a VUV spectroscopy is newly developed to measure edge impurity emissions in EAST.One Seya-Namioka VUV spectrometer(McPherson 234/302)is used in the system,equipped with a concave-corrected holographic grating with groove density of 600 grooves mm-1.Impurity line emissions can be observed in the wavelength range ofλ=50-700 nm,covering VUV,near ultraviolet and visible ranges.The observed vertical range is Z=-350-350 mm.The minimum sampling time can be set to 5 ms under full vertical binning(FVB)mode.VUV spectroscopy has been used to measure the edge impurity emission for the 2019 EAST experimental campaign.Impurity spectra are identified for several impurity species,i.e.,lithium(Li),carbon(C),oxygen(O),and iron(Fe).Several candidates for tungsten(W)lines are also measured but their clear identification is very difficult due to a strong overlap with Fe lines.Time evolutions of impurity carbon emissions of CⅡat 134.5 nm and CⅢat 97.7 nm are analyzed to prove the system capability of time-resolved measurement.The measurements of the VUV spectroscopy are very helpful for edge impurity transport study in the high-parameters plasma in EAST.

Impurity Emission Behavior in the Soft X-Ray and Extreme Ultraviolet Range on EAST

Spectroscopy in the soft X-ray and extreme ultraviolet （XEUV） region is very im- portant in magnetic fusion research. Recently, two fiat-field spectrometers that utilize a varied line spacing grating to image the spectra of 1-13 nm and 5-50 nm were installed on EAST for core impurity emission monitoring and impurity transport study. The instruments were proven to be capable of observing spectral lines from low-Z impurities （Li, C, O, N, Ar, etc.） and highly ionized medium- and high-Z impurities （Fe, Cr, Ni, Cu, Mo, etc.）. For example, spectra in the wavelength intervals of 1-2 nm and 5-13 nm contained strong metal lines~ especially molybdenum lines during H-mode phases. Argon and nitrogen lines were also observed, which were injected for diagnostic purposes. Impurity lines were identified and compared to measurements on other magnetic fusion research devices. Detailed measurements of radial emission profiles from various impurity line emissions were also presented.