Ridge regression energy levels calculation of neutral ytterbium(Z=70)

In view of the difficulty in calculating the atomic structure parameters of high-Z elements,the Hartree–Fock with relativistic corrections(HFR)theory in combination with the ridge regression(RR)algorithm rather than the Cowan code’s least squares fitting(LSF)method is proposed and applied.By analyzing the energy level structure parameters of the HFR theory and using the fitting experimental energy level extrapolation method,some excited state energy levels of the Yb I(Z=70)atom including the 4f open shell are calculated.The advantages of the ridge regression algorithm are demonstrated by comparing it with Cowan code’s LSF results.In addition,the results obtained by the new method are compared with the experimental results and other theoretical results to demonstrate the reliability and accuracy of our approach.

Variation of the Observed Widths of La I Lines with the Energy of the Upper Excited Levels, Demonstrated on Previously Unknown Energy Levels

We performed systematic laser spectroscopic investigations of La I spectral lines, using optogalvanic detection. Sixteen previously unknown even parity levels, having energies between 40,300 and 44,300 cm-1, are reported. These levels classify altogether 67 lines, not listed in spectral tables. The new levels were found due to the observation of the depopulation of the lower levels of the excited transitions. We found a remarkable variation of the observed widths of single hyperfine structure components dependent on the energy of the upper excited levels. Some levels having energies higher than 43,000 cm-1 appear to have a very high ionization probability.

Energy levels and transition data of 3p^(6)3d^(8)and 3p^(5)3d^(9)configurations in Fe-like ions(Z=57,60,62,64,65)

Atomic data of highly charged ions(HCIs)offer an attractive means for plasma diagnostic and stars identification,and the investigations on atomic data are highly desirable.Herein,based on the fully relativistic multi-configuration Dirac–Hartree–Fock(MCDHF)method,we have performed calculations of the fine-structure energy levels,wavelengths,transition rates,oscillator strengths,and line strengths for the lowest 21 states of 3p^(6)3d^(8)–3p^(5)3d^(9)electric dipole(E1)transitions configurations in Fe-like ions(Z=57,60,62,64,65).The correlation effects of valence–valence(VV)and core–valence(CV)electrons were systematically considered.In addition,we have taken into account transverse-photon(Breit)interaction and quantum electrodynamics(QED)corrections to treat accurately the atomic state wave functions in the final relativistic configuration interaction(RCI)calculations.Our calculated energy levels and transition wavelengths are in excellent agreement with the available experimental and theoretical results.Most importantly,we predicted some new transition parameters that have not yet been reported.These data would further provide critical insights into better analyzing the physical processes of various astrophysical plasmas.

The Quantum Condition That Should Have Been Assumed by Bohr When Deriving the Energy Levels of a Hydrogen Atom

Bohr assumed a quantum condition when deriving the energy levels of a hydrogen atom. This famous quantum condition was not derived logically, but it beautifully explained the energy levels of the hydrogen atom. Therefore, Bohr’s quantum condition was accepted by physicists. However, the energy levels predicted by the eventually completed quantum mechanics do not match perfectly with the predictions of Bohr. For this reason, it cannot be said that Bohr’s quantum condition is a perfectly correct assumption. Since the mass of an electron which moves inside a hydrogen atom varies, Bohr’s quantum condition must be revised. However, the newly derived relativistic quantum condition is too complex to be assumed at the beginning. The velocity of an electron in a hydrogen atom is known as the Bohr velocity. This velocity can be derived from the formula for energy levels derived by Bohr. The velocity v of an electron including the principal quantum number n is given by αc/n. This paper elucidates the fact that this formula is built into Bohr’s quantum condition. It is also concluded in this paper that it is precisely this velocity formula that is the quantum condition that should have been assumed in the first place by Bohr. From Bohr’s quantum condition, it is impossible to derive the relativistic energy levels of a hydrogen atom, but they can be derived from the new quantum condition. This paper proposes raising the status of the previously-known Bohr velocity formula.

Relativistic Reduction of the Electron-Nucleus Force in Bohr’s Hydrogen Atom and the Time of Electron Transition between the Neighbouring Quantum Energy Levels

The aim of the paper is to get an insight into the time interval of electron emission done between two neighbouring energy levels of the hydrogen atom. To this purpose, in the first step, the formulae of the special relativity are applied to demonstrate the conditions which can annihilate the electrostatic force acting between the nucleus and electron in the atom. This result is obtained when a suitable electron speed entering the Lorentz transformation is combined with the strength of the magnetic field acting normally to the electron orbit in the atom. In the next step, the Maxwell equation characterizing the electromotive force is applied to calculate the time interval connected with the change of the magnetic field necessary to produce the force. It is shown that the time interval obtained from the Maxwell equation, multiplied by the energy change of two neighbouring energy levels considered in the atom, does satisfy the Joule-Lenz formula associated with the quantum electron energy emission rate between the levels.

The Effect of Energy Levels of the Electron Acceptor Materials on Organic Photovoltaic Cells

Organic photovoltaic cells have been fabricated using copper phthalocyanine CuPc as electron donor and C60 or PCBM as electron acceptor. We have investigated the I-V measurements of two different structures: ITO/PEDOT: PSS/(CuPc:C60 or CuPc:PCBM)/BCP/Al. We have observed that the substitution of PCBM by C60 scales up the photocurrent and the efficiency of the devices. As for the open-circuit voltage and the fill factor, we have seen that Voc and FF depend on the energy difference between the highest occupied molecular orbital (HOMO) of CuPc and the lowest unoccupied molecular orbital (LUMO)of C60 or PCBM.

Calculation of Rydberg energy levels for the francium atom

Based on the weakest bound electron potential model theory,the Rydberg energy levels and quantum defects of the np 2 P°1/2 (n=7-50) and np2 P°3/2 (n=7-50) spectrum series for the francium atom are calculated.The calculated results are in excellent agreement with the 48 measured levels,and 40 energy levels for highly excited states are predicted.

Energy levels and magnetic dipole transition parameters for the nitrogen isoelectronic sequence

Theoretical calculations of the energy levels and magnetic dipole transition parameters for the 1s^(2)2s^(2)2p^(3) and 1s^(2)2p^(5) configurations of nitrogen isoelectronic sequence with Z=21-30 are performed using multi-congfiguration Dirac-Fock(MCDF)method.Based on the relativistic computational code GRASP2k compiled within the framework of MCDF method,the electron correlations,Breit interaction and QED effects are well treated in detail.The energy levels,line strengths and transition rates of magnetic dipole transition are obtained and compared with the experimental data avail-able.For most cases,good agreements are achieved and the relative differences of them are less than 0.114%,8.43% and 9.80%,respectively.The scaling laws of the fine structure splitting and transition rate are obtained on the isoelec-tronic sequence and the corresponding physical mechanisms are discussed.The data sets for tables are openly available at https://www.doi.org/10.57760/sciencedb.j00113.00022.

8.30%Efficiency P3HT-based all-polymer solar cells enabled by a miscible polymer acceptor with high energy levels and efficient electron transport

P3HT stands out from numerous polymer donors owing to the merits of low cost and high scalability of synthesis.However,the photovoltaic performance of P3HT-based blends lags significantly behind the state-of-the-art systems,especially for all-polymer solar cells(APSCs) that generally show efficiency of around 3%–4% due to the lack of matched polymer acceptors.Herein,a polymer acceptor,named IDTBTC8-CN,was designed and synthesized with indacenodithiophene(IDT) and mono-cyano(CN)-substituted benzothiadiazole(BT-CN) as building blocks.Introducing a CN group endowed the polymer with decreased bandgap,and apparent n-type charge transport character despite the relatively high energy levels.Additionally,IDTBTC8-CN showed largely improved miscibility with P3HT,compared with that of BT-based control polymer IDTBTC8.The high miscibility between P3HT and IDTBTC8-CN as well as the amorphous aggregation behavior of IDTBTC8-CN enabled a broad manipulation room for the blend film to acquire favorable morphology.Eventually,a champion efficiency of 8.30% was achieved,in sharp contrast to that of the IDTBTC8-based system(1.21%).Such efficiency is a new record for P3HT-based APSCs reported so far.Moreover,P3HT:IDTBTC8-CN blend film also exhibited excellent mechanical robustness.This study implies the guidance of molecular design of the polymer acceptors and morphology control for P3HT-based APSCs.

Fine-tuning HOMO energy levels between PM6 and PBDB-T polymer donors via ternary copolymerization

To achieve high-efficiency polymer solar cells(PSCs),it is not only important to develop high-performance small molecule acceptors(SMAs)but also to find a matching polymer donor to achieve optimal morphology and matching electronic properties.Currently,state-of-the-art SMAs mostly rely on a donor polymer named PM6.However,as the family of SMAs continues to expend,PM6 may not be the perfect polymer donor due to the requirement of energy level matching.In this work,we tune the energy level of PM6 via the strategy of ternary copolymerization.We achieve two donor polymers(named PL-1 and PL-2)with upshifted HOMO(the highest occupied molecular orbital)energy level(compared with PM6),and can thus match with the SMAs with upshifted HOMO energy levels compared with Y6.These two copolymers exhibit slightly higher order of molecular packing and similar charge transport properties,which demonstrate that the method of ternary copolymerization can fine tune the HOMO level of donor polymers,while the morphology and mobility of the blend film remain mostly unaffected.Among them,the best device based on PL-1:Y6 exhibits power conversion efficiencies(PCEs)of 16.37%with lower open circuit voltage(Voc)but higher short circuit current voltage(Jsc)and fill factor(FF)than that of the device based on PM6:Y6.This work provides an effective approach to find polymer matches for the SMAs with upshifted HOMO levels.

Dietary energy sources and levels shift the multi-kingdom microbiota and functions in the rumen of lactating dairy cows

Background: Dietary energy source and level in lactation diets can profoundly affect milk yield and composition.Such dietary effects on lactation performance are underpinned by alteration of the rumen microbiota, of which bacteria, archaea, fungi, and protozoa may vary differently. However, few studies have examined all the four groups of rumen microbes. This study investigated the effect of both the level and source of dietary energy on rumen bacteria, archaea, fungi, and protozoa in the rumen of lactating dairy cows. A 2 × 2 factorial design resulted in four dietary treatments: low and high dietary energy levels(LE: 1.52–1.53;and HE: 1.71–1.72 Mcal/kg dry matter) and two dietary energy sources(GC: finely ground corn;and SFC: steam-flaked corn). We used a replicated 4 × 4 Latin square design using eight primiparous Chinese Holstein cows with each period lasting for 21 d. The rumen microbiota was analyzed using metataxonomics based on kingdom-specific phylogenetic markers [16 S r RNA gene for bacteria and archaea, 18 S r RNA gene for protozoa, and internally transcribed spacer 1(ITS1) for fungi] followed with subsequent functional prediction using PICRUSt2.Results: The GC resulted in a higher prokaryotic(bacterial and archaeal) species richness and Faith's phylogenetic diversity than SFC. For the eukaryotic(fungi and protozoa) microbiota, the LE diets led to significantly higher values of the above measurements than the HE diets. Among the major classified taxa, 23 genera across all the kingdoms differed in relative abundance between the two dietary energy levels, while only six genera(none being protozoal)were differentially abundant between the two energy sources. Based on prokaryotic amplicon sequence variants(ASVs) from all the samples, overall functional profiles predicted using PICRUSt2 differed significantly between LE and HE but not between the two energy sources. Fish Taco analysis identified Ruminococcus and Coprococcus as the taxa potentially contributing to the enriched KEGG pathways for biosynthesis of amino acids and to the metabolisms of pyruvate, glycerophospholipid, and nicotinate and nicotinamide in the rumen of HE-fed cows. The co-occurrence networks were also affected by the dietary treatments, especially the LE and GC diets, resulting in distinct co-occurrence networks. Several microbial genera appeared to be strongly correlated with one or more lactation traits.Conclusions: Dietary energy level affected the overall rumen multi-kingdom microbiota while little difference was noted between ground corn and steam-flaked corn. Some genera were also affected differently by the four dietary treatments, including genera that had been shown to be correlated with lactation performance or feed efficiency.The co-occurrence patterns among the genera exclusively found for each dietary treatment may suggest possible metabolic interactions specifically affected by the dietary treatment. Some of the major taxa were positively correlated to milk properties and may potentially serve as biomarkers of one or more lactation traits.

Reducing energy loss via tuning energy levels of polymer acceptors for efficient all-polymer solar cells

The open-circuit voltage(Voc) of all-polymer solar cells(all-PSCs) is typically lower than 0.9 V even for the most efficient ones.Large energy loss is the main reason for limiting Voc and efficiency of all-PSCs. Herein, through materials design using electron deficient building blocks based on bithiophene imides, the lowest unoccupied molecular orbital(LUMO) energy levels of polymer acceptors can be effectively tuned, which resulted in a reduced energy loss induced by charge generation and recombination loss due to the suppressed charge-transfer(CT) state absorption. Despite a negligible driving force, all-PSC based on the polymer donor and acceptor combination with well-aligned energy levels exhibited efficient charge transfer and achieved an external quantum efficiency over 70% while maintaining a large Voc of 1.02 V, leading to a 9.21% efficiency. Through various spectroscopy approaches, this work sheds light on the mechanism of energy loss in all-PSCs, which paves an avenue to achieving efficient all-PSCs with large Voc and drives the further development of all-PSCs.

Effects of Dietary Energy Level and Source on Blood Metabolites,Hormone Secretion and Follicular Fluid Composition in Gilts

The objective of the study was to investigate the effects of dietary energy levels and sources on the blood metabolites,hormone secretion and the composition of follicular fluid in gilts.Fifty-four gilts with initial body weight of(59±4.2) kg were randomly allotted to six treatments.Treatments were low, normal,and high energy feeding levels,which were 87.5%,100%and 112.5%of recommendatory energy requirements by NRC(1998),respectively,and dietary energy sources(starch or fat).Blood samples and follicular fluids were collected on D18 and D19 of the second estrous cycle.The results showed that plasma concentrations of triglycerides and total cholesterol were higher in the fat group than that in the starch group(P【0.05),but those of glucose were similar between the two energy sources(P】0.05);dietary energy level exerted no effect on blood metabolites concentration(P】0.05).Gilts fed the high energy diet had a higher area under curve of plasma insulin(Insulin AUC),insulin-like growth factor-Ⅰ(IGF-Ⅰ) and leptin than did gilts fed the lower energy diet(P【0.05),but there was no significant difference between fat versus starch(P】0.05).Luteinizing hormone(LH) pulses were higher in gilts fed high energy rather than that in low energy diets(P】0.05),plasma concentration of estradiol(E2) was higher in the fat group than that in the starch group(P【0.05).The number of large follicles(diameter≥4 mm) and concentrations of IGF-Ⅰand E2 in follicular fluid were increasing significant as the level of energy increased(P【0.05),but the numbers of large follicles and follicular fluid composition were not affected by the source of dietary energy(P】0.05).The results indicate that gilts fed high energy diets had elevated plasma concentrations of metabolic hormones,IGF-Ⅰand LH secretion,and increased follicular fluid concentrations of IGF-Ⅰ,E2 and numbers of large follicles;gilts fed the dietary fat had a higher plasma concentration of cholesterol and E2.

New Overview of the Energy Classification of Underlays

This article focuses on a new insight into the energy classification of sublayers. In this article, the study brings out very interesting and enriching information, knowledge and knowledge in atomistics. An affine function is represented in an orthonormal frame while assimilating a point to a sublayer. This made it possible to draw up a graph integrating each of the diagrams of the known energy levels. Our results are conclusive. We can then confirm that the research hypothesis is verified.

Superior surface electron energy level endows WP_(2) nanowire arrays with N_(2) fixation functions

Nitrogen reduction reaction(NRR)under ambient conditions is always a long-standing challenge in science,due to the extreme difficulty in breaking the strong N≡N triple bond.The key to resolving this issue undoubtedly lies in searching superior catalysts to efficiently activate and hydrogenate the stable nitrogen molecules.We herein evaluate the feasibility of WP_(2) for N2 activation and reduction,and first demonstrate WP_(2) with an impressive ammonia yield rate of 7.13 lg h^(-1)cm^(-2),representing a promising W-based catalyst for NRR.DFT analysis further reveals that the NRR catalysis on WP_(2) proceeds in a distal reaction pathway,and the exceptional NRR activity is originated from superior surface electron energy level matching between WP_(2) and NRR potential which facilitates the interfacial proton-coupled electron transfer dynamics.The successfully unraveling the intrinsic catalytic mechanism of WP_(2) for NRR could offer a powerful platform to manipulate the NRR activity by tuning the electron energy levels.

Defect suppression and energy level alignment in formamidinium-based perovskite solar cells

The vast majority of high-performance perovskite solar cells(PSCs) are based on a formamidinium lead iodide(FAPbI_(3))-dominant composition. Nevertheless, the FA-based perovskite films suffer from undesirable phase transition and defects-induced non-ideal interfacial recombination, which significantly induces energy loss and hinders the improvement of device performance. Herein, we employed 4-fluorophenylmethylammonium iodide(F-PMAI) to modulate surface structure and energy level alignment of the FA-based perovskite films. The superior optoelectronic films were obtained with reduced trap density, pure α-phase FAPbI_(3) and favorable energy band bending. The lifetime of photogenerated charge carriers increased from 489.3 ns to 1010.6 ns, and a more “p-type” perovskite film was obtained by the post-treatment with F-PMAI. Following this strategy, we demonstrated an improved power conversion efficiency of 22.59% for the FA-based PSCs with an open-circuit voltage loss of 399 m V.

Energy Estimation and Optimization Platform for 4G and the Future Base Station System Early-Stage Design

There are already several power models to estimate the power consumption of base stations at system level. However, there is so far no model that can predict power consumption of the future base station designs based on algorithms and hardware selections with insufficient physical information. We present such an energy model for typical base stations. This model can help designers in estimating, evaluating and optimizing energy/power consumption of candidate designs in early design stages. The proposed model is verified by an LTE extreme scenario. The estimated results show that digital front-end, channel equalization and channel decoding are three major power greedy modules(consuming 39.4%, 16.3%, 13.4%) in a digital baseband subsystem. The power estimation error of the proposed power amplifier(PA) power model is 3.5%(macro cell). The major contribution of this paper is that the proposed models can rapidly estimate energy/power consumption of 4G and the future base stations(such as 5G) in early design stages with well acceptable precision, even without sufficient implementation information.

Benchmarking calculations of excitation energies and transition properties with spectroscopic accuracy of highly charged ions used for the fusion plasma and astrophysical plasma

Atomic radiative data such as excitation energies, transition wavelengths, radiative rates, and level lifetimes with high precision are the essential parameters for the abundance analysis, simulation, and diagnostics in fusion and astrophysical plasmas. In this work, we mainly focus on reviewing our two projects performed in the past decade. One is about the ions with Z■30 that are generally of astrophysical interest, and the other one is about the highly charged krypton(Z = 36)and tungsten(Z = 74) ions that are relevant in research of magnetic confinement fusion. Two different and independent methods, namely, multiconfiguration Dirac–Hartree–Fock(MCDHF) and the relativistic many-body perturbation theory(RMBPT) are usually used in our studies. As a complement/extension to our previous works for highly charged tungsten ions with open M-shell and open N-shell, we also mainly focus on presenting and discussing our complete RMBPT and MCDHF calculations for the excitation energies, wavelengths, electric dipole(E1), magnetic dipole(M1), electric quadrupole(E2), and magnetic quadrupole(M2) transition properties, and level lifetimes for the lowest 148 levels belonging to the 3l3configurations in Al-like W61+. We also summarize the uncertainties of our systematical theoretical calculations, by cross-checking/validating our datasets from our RMBPT and MCDHF calculations, and by detailed comparisons with available accurate observations and other theoretical calculations. The data are openly available in Science Data Bank at https://doi.org/10.57760/sciencedb.10569.

Boosting efficiency and stability of 2D alternating cation perovskite solar cells via rational surface-modification: Marked passivation efficacy of anion

Two-dimensional(2D) alternating cation(ACI) perovskite surface defects,especially dominant iodine vacancies(V_Ⅰ) and undercoordinated Pb^(2+),limit the performance of perovskite solar cells(PVSCs).To address the issue,1-butyl-3-methylimidazolium trifluoro-methane-sulfonate(BMIMOTF) and its iodide counterpart(BMIMI) are utilized to modify the perovskite surface respectively.We find that BMIMI can change the perovskite surface,whereas BMIMOTF shows a nondestructive and more effective defect passivation,giving significantly reduced defect density and suppressed charge-carrier nonradiative recombination.This mainly attributes to the marked passivation efficacy of OTF-anion on V_Ⅰ and undercoordinated Pb^(2+),rather than BMIMI^(+) cation.Benefiting from the rational surface-modification of BMMIMOTF,the films exhibit an optimized energy level alignment,enhanced hydrophobicity and suppressed ion migration.Consequently,the BMIMOTF-modified devices achieve an impressive efficiency of 21.38% with a record open-circuit voltage of 1.195 V,which is among the best efficiencies reported for 2D PVSCs,and display greatly enhanced humidity and thermal stability.

Enhancing the stability of planar perovskite solar cells by green and inexpensive cellulose acetate butyrate

Although the efficiency of organic–inorganic hybrid halide perovskite solar cells has been improved rapidly, the intrinsic instability of perovskite materials restricts their commercial application. Here, an eco-friendly and low-cost organic polymer, cellulose acetate butyrate(CAB), was introduced to the grain boundaries and surfaces of perovskite, resulting in a high-quality and low-defect perovskite film with a nearly tenfold improvement in carrier lifetime. More importantly, the CAB-treated perovskite films have a well-matched energy level with the charge transport layers, thus suppressing carrier nonradiative recombination and carrier accumulation. As a result, the optimized CAB-based device achieved a champion efficiency of 21.5% compared to the control device(18.2%). Since the ester group in CAB bonds with Pb in perovskite, and the H and O in the hydroxyl group bond with the I and organic cations in perovskite,respectively, it will contribute to superior stability under heat, high humidity, and light soaking conditions. After aging under 35% humidity(relative humidity, RH) for 3300 h, the optimized device can still maintain more than 90% of the initial efficiency;it can also retain more than 90% of the initial efficiency after aging at 65 ℃, 65% RH, or light(AM 1.5G) for 500 h. This simple optimization strategy for perovskite stability could facilitate the commercial application of perovskite solar cells.