Population Densities Of States Research Articles

Effect of External Electric Field on Nitrogen Activation on a Trimetal Cluster.

Efficient nitrogen (N2) fixation and activation under mild conditions are crucial for modern society. External electric fields (Felectric) can significantly affect N2 activation. In this work, the effect of Felectric on N2 activation by Nb3 clusters supported in a sumanene bowl was studied by density functional theory calculations. Four typical systems at different stages of N-N activation were studied, including two intermediates and two transition states. The impact of Felectric on various properties related to N2 activation was investigated, including the N-N bond length, overlap population density of states (OPDOS), total energy of the system, adsorption energy of N2, decomposition of energy changes, and electron transfer. The sumanene not only functions as a support and protective substrate, but also serves as a donor or acceptor under different Felectric conditions. Negative Felectric is beneficial to N-N bond activation because it promotes electron transfer to the N-N region and improves the d-π* orbital hybridization between metals and N2 in the activation process. Positive Felectric improves d-π* orbital hybridization only when the N-N is nearly dissociated. The microscopic mechanism of Felectric's effects provides insight into N2 activation and theoretical guidance for the design of catalytic reaction conditions for nitrogen reduction reactions (NRR).

Exploring dielectric properties in atomistic models of amorphous boron nitride

We report a theoretical study of dielectric properties of models of amorphous Boron Nitride, using interatomic potentials generated by machine learning. We first perform first-principles simulations on small (about 100 atoms in the periodic cell) sample sizes to explore the emergence of mid-gap states and its correlation with structural features. Next, by using a simplified tight-binding electronic model, we analyse the dielectric functions for complex three dimensional models (containing about 10.000 atoms) embedding varying concentrations of sp1, sp2 and sp3 bonds between B and N atoms. Within the limits of these methodologies, the resulting value of the zero-frequency dielectric constant is shown to be influenced by the population density of such mid-gap states and their localization characteristics. We observe nontrivial correlations between the structure-induced electronic fluctuations and the resulting dielectric constant values. Our findings are however just a first step in the quest of accessing fully accurate dielectric properties of as-grown amorphous BN of relevance for interconnect technologies and beyond.

Health insurance plans offered at NCI-designated cancer centers.

9052 Background: The health insurance landscape in the US represents an expensive and complex challenge to patients and physicians alike. Little is known about health insurance plans (HIPs) offered to physicians, particularly at NCI-designated cancer centers, which represent centers seeking to meet the highest standards. Methods: We collected data on the HIPs offered to physicians at NCI-designated cancer centers by reviewing institution websites from 11/2023 - 01/2024. We abstracted data on the insurance premium, deductible, out-of-pocket (OOP) maximum, and coinsurance for hospitalizations, limited to three HIPs per institution. We derived estimates using the lowest charge. We calculated inpatient stay costs based on standard hospital stay costs ($2,883 per day over an average of 4.5 days). We compared HIPs between public and private cancer centers. We used US Census Bureau population density data and regression models to explore associations among population density and OOP costs. Results: Among 65 NCI-designated cancer centers reviewed, 61 (93.8%) had readily available information about HIPs provided. Most institutions provided HIPs for all hospital employees, while 2 institutions only covered physicians. On average, each cancer center offered 3.67 HIPs, involving 1.67 insurers (54.1% offered a single insurer). Among 153 HIPs overall, 51.6% were preferred provider organization (PPOs) and one-third (33.3%) were health maintenance organization (HMOs). Only 22.9% of HIPs were high-deductible health plans (HDHP). The majority of cancer centers offered PPO plans (75.4%), HMO plans (57.4%), HDHP plans (55.7%), and some (24.6%) offered other plans, such as point of service and exclusive provider organization. Average costs for different kinds of HIPs are presented in the Table. A higher percentage of public cancer centers provided HMOs (60.5% vs. 50.0%, p=0.76) and PPOs (84.3% vs. 60.5%, p=0.09) than private centers, yet differences did not reach significance. Centers located in regions with higher state population density were more likely to have higher HMO OOP costs (beta=2.72; p=.006) and lower PPO OOP costs (beta=-2.98; p=.012). Conclusions: We found that most NCI-designated cancer centers had readily available information about HIPs provided to physicians. For these centers, physicians had limited HIP options offered, particularly in private institutions, which offered fewer HMO and PPO plans. We also demonstrated associations among state population density and OOP max in HMO and PPO plans. Our study provides a current synopsis of HIPs and identifies disparities among them, contributing to a foundation for future research. [Table: see text]

Hardness of surface hydroxyls and its pivotal role in the flotation of cassiterite from quartz via lead ions activation

Current research has trouble explaining the selective flotation mechanism realized by metal ions, which hinders the advancement of effective flotation techniques. In this work, the selective activation flotation of cassiterite from quartz with Pb2+ is taken as an example to illustrate the pivotal roles of surface hydroxyls in selective flotation. Accordingly, flotation, adsorption amount, and X-ray photoelectron spectroscopy (XPS) measurements and systematic first-principles calculations have been used to investigate the roles of hydroxyl groups on the selective adsorption of Pb2+. The obtained flotation, adsorption amount, and XPS test results consistently show that the Pb2+ can more strongly interplay with cassiterite than quartz resulting in selective flotation of cassiterite from quartz. The electron localization functional results illustrate that the electron localization of oxygen of Si-O bonds is stronger than the Sn-O bond resulting in the weaker electron migration ability (high hardness) of oxygen atoms of quartz than oxygen atoms of cassiterite. This makes the cassiterite surface hydroxyl groups less hard than quartz. Further crystal orbital Hamilton population and partial density of states show that the Pb2+ interacts with the oxygen atoms on cassiterite forming chemical bonds before and after the adsorption of benzohydroxamic acid (BHA). On the other hand, the interaction of Pb2+ with quartz is physical in the presence of BHA. The strong adsorption of Pb2+ on cassiterite makes it easier for BHA adsorption which accounts for the selective flotation of cassiterite from quartz. This work sheds new light on establishing a consistent and dependable theory that the hardness of surface hydroxyls is the original factor affecting the selective adsorption of metal ions on oxide mineral surfaces.

First principles investigation of in-situ NiAl(110)/Ag(111) and NiAl(110)/MoO3(010) heterogeneous interfaces behavior in composite coatings

The interface properties of in-situ NiAl(110)/Ag(111) and NiAl(110)/MoO3(010) heterogeneous interfaces were systematically studied by first-principles calculation method. The interfacial adhesion work, interfacial energy, Mulliken bond population and partial density of states were analyzed, and the bonding mechanism were revealed from the atomic and electronic perspective. The results show that the NiAl(110)/Ag(111) heterogeneous interfaces with OB-NiAl stacking site and the NiAl(110)/MoO3(010) heterogeneous interfaces with OT-Al stacking site are the most stable interface structures with maximum interfacial adhesion work (1.602 J/m2 and 2.833 J/m2, respectively) and minimum interfacial energy (0.7391 J/m2 and −0.8154∼0.7796 J/m2, respectively). Furthermore, charge density differences, partial density of states and Mulliken bond population analysis indicates that the interface bonding mechanism of NiAl (110)/Ag(111) heterogeneous interface is dominated by Al-Ag covalent bonds, and the bonding mechanism of NiAl(110)/MoO3(010) heterogeneous interface is mainly the combination of Al-O ionic bonds and Al-Mo covalent bonds.

Absolute density measurement of hydrogen radicals in XUV induced plasma for tin contamination cleaning via laser-induced fluorescence

Effective cleaning of tin contamination on the collecting mirrors in extreme ultraviolet source is one of the key techniques to improve throughput and cost performance of extreme ultraviolet lithography. Hydrogen radicals produced in hydrogen plasma that is induced by wideband extreme ultraviolet radiation are expected to be utilized for in situ tin contamination cleaning in extreme ultraviolet sources. In this Letter, we clarified absolute density and cleaning ability of the hydrogen radicals produced by intense extreme ultraviolet pulse through ground state population density measurement by laser-induced fluorescence technique. The experimentally obtained radical parameters coincided well with simulation results and collisional radiative model. It was found that the extreme ultraviolet induced plasma was in quasi-steady state with abundant amount of hydrogen radicals in ground state. Further, it was found that the in situ tin contamination cleaning in extreme ultraviolet lithography source would become more practical with increase in operational parameters, such as extreme ultraviolet emission intensity, gas pressure, and radical production cross section.

Spectroscopic, computational, cytotoxicity, and docking studies of 6-bromobenzimidazole as anti-breast cancer agent.

6-Bromobenzimidazole (6BBZ) has been calculated in this study utilizing the 6-311++G(d,p) basis set and the Becke-3-Lee-Yang-Parr density functional approaches. The basic frequencies and geometric optimization are known. FTIR, FT-Raman, and UV-Vis spectra of the substance are compared between its computed and observed values. The energy gap between highest occupied molecular orbital-lowest unoccupied molecular orbital and molecule electrostatic potentials has been represented by charge density distributions that may be associated with the biological response. Time-dependent density functional theory calculations in the gas phase and dimethyl sulfoxide were carried out to ascertain the electronic properties and energy gap values using the same basis set. Molecular orbital contributions are investigated using the overlap population, partial, and total densities of states. Natural bond analysis was found to have strong electron delocalization by means of π(C4-C9) → π*(C5-C6), LP (N1) → π*(C7-C8), and LP(Br12) → π*(C5-C6) interactions. The Fukui function and Mulliken analysis have been explored on the atomic charges of the molecule. The nuclear magnetic resonance chemical shifts for 1 H and 13 C have been computed using the gauge-independent atomic orbital technique. With the highest binding affinity (-6.2 kcal mol-1 ) against estrogen sulfotransferase receptor (PDB ID: 1AQU) and low IC50 value of 17.23 μg/mL, 6BBZ demonstrated potent action against the MCF-7 breast cancer cell line. Studies on the antibacterial activity and ADMET prediction of the molecule have also been carried out.

Transition from MAR to EIR of deuterium plasma detachment in NAGDIS-II

Volumetric plasma recombination in a detached deuterium (D) plasma was experimentally studied in the linear plasma device NAGDIS-II. The radial distributions of the electron temperature (T e ) and the electron density (n e ) were measured by upstream and downstream laser Thomson scattering (LTS) systems and D-atom excited states of the Balmer series (n = 3–7) were measured by optical emission spectroscopy (OES). The results indicated that the electron static pressure, particle flux and heat flux present a two-step reduction with an increasing neutral pressure, suggesting that molecule activated recombination (MAR) and electron–ion recombination (EIR) were activated, respectively. The difference in the distributions of the atomic state population densities was observed to be a feature of the transition from the MAR-dominant phase to the EIR-dominant phase. The transition between the two phases had a distinct boundary at T e ∼0.7 eV, which was considered a transition point between the phases. The ratios of the atomic state population densities showed different features in the two phases, and are expected to be useful in characterizing the phase and degree of plasma detachment.

Trust in management and state government mitigate the relationships between individual- and state-level stressors and well-being during COVID-19

PurposeThis study aims to examine the role of trust in management and state government in mitigating the relationships between individual- and state-level stressors and well-being during the COVID-19 pandemic.Design/methodology/approachData were collected from a US sample still working during the first wave of infections (N = 437) and was supplemented with objective state-level data. Data were analyzed using hierarchical regression modeling with the PROC MIXED procedure with SAS software to incorporate both individual- and state-level variables.FindingsResults indicated that individual-level stressors (work and family role overload) were positively associated with stress; however, the relationship between family role overload and stress was mitigated among those with high trust in state government. Results indicated that state-level stressors (infection rates and population density) were not associated with stress; however, the relationship between state population density and stress was positive among those with low trust in management and negative among those with high trust in management.Practical implicationsThis study highlights the need for organization and government leaders to build trust before and during crisis situations, as well as engage in a collaborative approach to managing stressors in crisis situations.Originality/valueThis study highlights the importance of expanding the focus of employee trust across organizational boundaries for understanding employee well-being during a crisis situation. This study also demonstrates the cross-over effects of trust, such that organization leaders can protect workers from community stressors, while government leaders can protect workers from family stressors.

Gas-phase reaction process of water activated by bare and Oxo-Ligated protactinium ions

The microscopic mechanism of bare and oxo-ligated Protactinium ions with H2O was calculated and new chemical properties of Pa were revealed. The results shown that H2O can continuously oxidize Pa+ to form multi-charged ion, and the reaction was accompanied by the transfer of single electrons from Pa to other atoms. The minimal energy path was obtained by considering different spin states, which is in good agreement with the experimental results. The bonding behavior and 5f orbital contribution was analyzed by natural population analysis and Density of States. Finally, we calculated the reaction rate constants by the variational transition state theory.

Approximating the influence of external factors on the technical efficiency score of hospital care: evidence from the federal states of Germany

BackgroundA good health care system and, especially, the provision of efficient hospital care are the goals of national and regional health policies. However, the scope of general hospital care in the 16 federal states in Germany varies considerably from region to region. The objectives of this paper are to evaluate the technical efficiencies of all general hospitals of the 16 federal states for the period from 2015 to 2020, to find out the relation between the exogenous factors and score of efficiency, and also the influence of the COVID-19 pandemic on the results of the technical efficiency of hospital care in the German states.MethodsA two-step approach was used. First, an input-oriented Data Envelopment Analysis model with constant returns to scale and variable returns to scale was applied for the 6-year period from 2015 to 2020. The calculation of technical efficiency according to the input-oriented DEA model contains the three components—total technical efficiency (TTE), pure technical efficiency (PTE) and scale efficiency (SE). In the second stage, the influence of exogenous variables on the previously determined technical efficiency was evaluated by applying the tobit regression analysis.ResultsAlthough the level of average technical efficiency of about 90% is high, total technical efficiency deteriorated steadily from 2015 to 2020. Its lowest point at around 78%, was in the year 2020. The deterioration of the average technical efficiency is notably influenced by the lower results in the years 2019 and 2020. The decomposition of technical efficiency also revealed that the deterioration of overall average efficiency was influenced by both pure technical efficiency (PTE) and scale efficiency (SE). Based on the tobit regression analysis performed, it was possible to conclude that the change in the efficiency score can be explained by the influence of exogenous factors only from 6.4% for overall efficiency and from 7.1% for scale efficiency.ConclusionsThe results of the analysis of the overall technical efficiency reveal that the aggregated data of all general hospitals of all 16 federal states show a steadily worsening total technical efficiency every year since 2015. Although, especially, the deterioration of the year 2020 with the occurrence of COVID-19 pandemic, contributes to a deteriorated efficiency average, the deterioration of the efficiency values, based on the analysis performed, is also observable between the years 2016 and 2019. Considering the output generated, for inefficient units and the relevant policy authorities in the hospital sector, it can be recommended that the number of beds and in particular the number of physicians, should be reduced as inputs. Based on this study, it is also recommended that decisions to increase the efficiency of general hospitals should be made with consideration of exogenous factors such as the change in the number of general hospitals or the population density in the respective state, as these had explanatory value in connection with the increase in efficiency values. Due to the wide variation in the size of the federal states, the recommendation is more appropriate for federal states with low population density.

Role of helium metastable state in the interaction between He atmospheric pressure plasma jet and ns pulsed laser

A helium (He) atmospheric pressure plasma jet (APPJ) system was constructed, and two guided streamers in He APPJ were produced. The propagation of the guided streamer was observed using ICCD camera when a grounded metallic target was employed. The target extended the lifetime of the plasma radiation of the guided streamer. A ns pulsed laser was irradiated at He APPJ with the target and optical emission spectra were measured. The interaction between the APPJ and pulsed laser enhanced various spectra of He APPJ. The enhancement of the spectra, the line integrated population density of He 23S metastable state, electron temperature, and electron density were measured as the time interval between the pulsed laser and the guided streamer changed. The relative spatial distribution of He 23S metastable state in the guided streamer in the absence of the pulsed laser was deduced along He flow. The role of He metastable state was discussed when the pulsed laser interacted with He APPJ.

Hydrogen evolution reaction between small-sized Zr n (n = 2–5) clusters and water based on density functional theory

Density functional theory (DFT) is used to calculate the most stable structures of Zr n (n = 2–5) clusters as well as the adsorption energy values of Zr n (n = 2–5) clusters after adsorbing single water molecule. The results reveal that there is a significant linear relationship between the adsorption energy values and the energy gaps of the Zr n (n = 2–5) clusters. Furthermore, the calculations of the reaction paths between Zr n (n = 2–5) and single water molecule show that water molecule can react with Zr n (n = 2–5) clusters to dissociate, producing hydrogen, and O atoms mix with the clusters to generate Zr n O (n = 2–5), all of which are exothermic reactions. According to the released energy, the Zr4 cluster is the most efficient in Zr n (n = 2–5) clusters reacting with single water molecule. The natural population analysis (NPA) and density of states (DOS) demonstrate the production of hydrogen and orbital properties in different energy ranges, respectively, jointly forecasting that Zr n O (n = 2–5) will probably continue to react with more water molecules. Our findings contribute to better understanding of Zr’s chemical reactivity, which can conduce to the development of effective Zr-based catalysts and hydrogen-production methods.

Band structure engineering in Fe–Sb based lanthanide filled p-type skutterudites RFe4Sb12 (R = Nd, Sm) to enhance the Seebeck coefficient and thermoelectric figure of merit

Structural, thermodynamic, electronic, and thermoelectric properties of two pure ternary skutterudites, NdFe4Sb12 and SmFe4Sb12, and their doped counterparts, Sm-doped NdFe4Sb12 and Nd-doped SmFe4Sb12, have been investigated using full potential linearized augmented plane wave formalism under density functional theory. In doped systems, the central lanthanide atom was replaced by a different filler atom. Thermodynamic parameters indicate that all the materials are stable, sufficiently hard, and will have a high melting point. Band profiles reveal their semimetallic nature with a pseudo-bandgap above the Fermi level and crossing of the Fermi level of one or more bands. The facts that the trivalent fillers do not provide enough electrons required for charge compensation of Fe4Sb12 and the Fermi levels are well inside the valence band also predict their p-type nature. The splitting of DOS of the f-electrons of the filler atoms into both spin channels implies their ferromagnetic nature. The Sm-doped system exhibits the highest magnetic moment because of the much lower anti-ferromagnetic moment of Fe. Between the pure compounds, the lighter filler atom-based NdFe4Sb12 exhibits a higher ZT value because of the higher population density of states and higher concentration of degenerate flatbands. Contrary to recent predictions, both the doped systems show higher ZT than the pure ones. However, the presence of larger pseudo-bandgaps in both spin channels and two peaks just above the Fermi level in the majority spin channel in the lighter Nd-doped system results in the enhanced Seebeck coefficient, reduced thermal conductivity, and the maximum ZT value of 0.90 at 1000 K.

Unveiling the role of Ca ion in the sulfidation of smithsonite: A density functional theory study

In this paper, density functional theory calculations were innovatively used to study the experimentally observed depression of Ca ion and its mechanism on the sulfidation of smithsonite. The calculation results indicated that the reactivity of smithsonite surface after Ca ion adsorption was remarkably decreased, and the adsorption energies for HS on smithsonite surface in the presence of Ca ion were far larger than those in the absence of Ca ion. For one thing, the analysis results of Mulliken bond population, electron density, and partial density of states showed that the generated Ca-S bonds for HS adsorption on smithsonite surface after Ca ion adsorption were weaker and more unstable compared with Zn-S bonds for HS adsorption on the surface before Ca ion adsorption. For another, the hydration shell on smithsonite surface after Ca ion adsorption was found to be more difficult to be broken through by HS. These two factors lead to the inhibition of Ca ion on the adsorption of HS on the surface of smithsonite. This work reveals inhibition of Ca ion and its atomic-level mechanism on the sulfidation of smithsonite, which is helpful to the understanding of the negative effect of Ca ion on the sulfidation of smithsonite.

Provision of fertility services to women in same-sex relationships at Catholic and non-Catholic clinics in the United States.

This study addressed deficient information on the provision of infertility care in obstetrics and gynecology clinics. We additionally evaluated the availability of these services based on clinic affiliations or stated sexual orientation. We performed a national cross-sectional "mystery caller" survey of 293 general obstetrics and gynecology clinics in 2017-2018. We matched clinics identified by web-based search engine in a 1:1 ratio by Catholic hospital affiliation, after determining number of clinics based on state-population densities. A standard call script included questions regarding provision of infertility services, ovulation induction methods, and information about the caller's sexual orientation. We performed descriptive frequencies and compared responses based on hospital affiliations. Of the 293 clinics included, 49% were affiliated with Catholic and 17% with academic hospitals. The majority offered infertility care (85%, 248/293), and of these 97% (240/248) offered ovulation induction. Only 3% (6/240) reported they would not provide to women in same-sex relationships. Most clinics not offering infertility evaluations (43/45, 96%) cited it was outside of their scope of care and of these 33% (15/45) did not provide information for self-referral. Clinics affiliated with academic (aOR 0.23) or Catholic (aOR 0.34) hospitals were less likely to provide evaluations. Those with academic affiliation were more likely to provide information for self-referral (aOR 19.2). Most general obstetrics and gynecology practices offered appointments for infertility evaluation and ovulation induction. Clinics rarely denied services to women reporting a same-sex partnership, regardless of hospital affiliation. These findings provide reassurance to same-sex couples seeking fertility care.

DFT quantum chemical calculations (Fukui functions, NLO, TDOS, OPDOS, DNA/ECT) on 4-(dec-2yn-1-yloxy)phthalonitrile

In this study, structural and electronic properties of 4-(dec-2yn-1-yloxy)phthalonitrile were analyzed theoretically. The optimized structure in the gas phase of the title compound was achieved by density functional theory (DFT) method with the B3LYP hybrid functional using 6-31G (d,p) basis set. Then, IR, 1H-NMR, 13C-NMR spectroscopic properties of the title molecule were calculated and compared with the corresponding experimentally ones. Besides these, the molecular electrostatic potential (MEP) surface, frontier molecular orbitals (FMO), chemical activity, Fukui function analysis, nonlinear optical properties (NLO) in different solvent environments, total (TDOS), partial (PDOS) and overlap population density of state (OPDOS) diagrams were offered. Finally, the interactions between the title molecule with adenine, cytosine, thymine and guanine which are DNA bases were investigated by using the electrophilicity-based charge transfer (ECT) method and charge transfer (ΔN). According to NLO calculations, the value of the first hyperpolarizability of the title compound in the gas phase was found nearly twenty two times more than that of urea.

Dissociative adsorption of H2 on metal cluster and (1 1 1) surface of Ag, Co, Cu and Ru

• The H 2 adsorption capacity of the studied clusters can be showed as Ru > Co > Cu > Ag. • Energetic interaction of the cluster with H 2 is more favorable than the H 2 adsorption on (1 1 1) surface of the same metals. • Experimental chemisorption finds greater adsorption of H 2 on the supported Co nanoparticle in comparison with bulk material. Dissociative adsorption of H 2 was carried out on the @ 13 cluster (@ = Ag, Co, Cu and Ru) according to the number of nH 2 molecules (n = 1–10) and it was compared with H2 adsorption on the surface (1 1 1) of the same metals using Density Functional Theory. The adsorption of H2 is energetically more favorable on the @ 13 clusters than on the surfaces for all metals studied. Charge population analysis and density of states were calculated to understand the electronic behavior of hydrogen on the @ 13 cluster and on the (1 1 1) surface. In all the cases studied, hydrogen takes more charge from the @ 13 metal cluster than on (1 1 1) surfaces. The ab-initio thermodynamics shows the favorable ranges of pressure, energy, and chemical potential for dissociative adsorption of H 2 for all the coverages studied on the metal clusters. Additionally, XPS and chemisorption results for supported nanoparticles and bulk material are presented for cobalt.

Adsorption of hydrated Al3+ on the kaolinite (001) surface: A density functional theory study

In order to reveal the microscopic occurrence of Al3+ impurity in ionic rare earth ore on kaolinite surface, density functional theory (DFT) was used to construct the stable hydrate model of Al3+ in the water system. The structure and bonding mechanism of the complexes of outer layer adsorption and inner layer (monodentate/bidentate) adsorption of hydrate Al3+ on kaolinite (001) surface were studied. The DFT simulation results were verified by molecular dynamics (MD) stimulation and adsorption experiments. The results showed that the stable hydrate form of Al3+ is [Al(H2O)6]3+. When hydrated Al3+ is adsorbed on the outer layer of the kaolinite (001) surface, Al3+ is more inclined to be adsorbed on the SiO surface. When hydrated Al3+ is adsorbed on the inner layer of the kaolinite (001) surface, Al tends to form a bond with Ou atoms formed by the deprotonation of the “upright” hydroxyl group on the surface to form monodentate adsorption complexes, and maintains coordination with the surrounding 5 H2O; Al tends to form bonds with the Ou and Ol atoms formed by the deprotonation of the “upright” and “lying” hydroxyl groups on the surface to form bidentate adsorption complexes, due to steric hindrance effect, Al only maintains coordination with the surrounding 3 H2O. The MD simulation results verified the rationality of the adsorption configuration calculated by DFT. Combined with Mulliken population, charge density and partial density of state (PDOS) analysis, it is shown that the AlOs bond in the monodentate/bidentate adsorption complex of hydrated Al3+ has the characteristics of strong ionicity and strong bond filling. The hydrated Al3+ preferentially forms a more stable bidentate adsorption complex on kaolinite surface. Both the calculation of adsorption energy and the results of adsorption experiments support this conclusion.

Fiscal competition and state pension reforms

AbstractFiscal competition literature emphasizes the need to consider fiscal implications of the flow of labor and capital across jurisdictional boundaries. This open‐economy consideration raises issues for the analysis of fiscal policies, ranging from taxation and expenditure policies to the structure of intergovernmental relations and interjurisdictional competition. Using data on state population movement and pension reforms (2002−2015), this study examines whether the adoption of pension reforms was motivated by state government competition for the mobile tax base. The findings suggest that interstate migration has an influence on states’ enactment of pension reform, and the effect differs by state population density.