Ytterbium Coordination Polymer with Four Different Coordination Numbers: The First Structural Characterization of Lanthanide Phthalate Complex

The novel ytterbium coordination polymer is a two dimensional framework in which the central metal ions have four different coordination numbers and form four kinds of coordination polyhedra. The four kinds of coordination polyhedra connect into infinite chains by sharing oxygen atoms

Fundamental Understanding of Hydrogen Evolution Reaction on Zinc Anode Surface:A First‑Principles Study

Hydrogen evolution reaction(HER)has become a key factor affecting the cycling stability of aqueous Zn-ion batteries,while the corresponding fundamental issues involving HER are still unclear.Herein,the reaction mechanisms of HER on various crystalline surfaces have been investigated by first-principle calculations based on density functional theory.It is found that the Volmer step is the ratelimiting step of HER on the Zn(002)and(100)surfaces,while,the reaction rates of HER on the Zn(101),(102)and(103)surfaces are determined by the Tafel step.Moreover,the correlation between HER activity and the generalized coordination number(CN)of Zn at the surfaces has been revealed.The relatively weaker HER activity on Zn(002)surface can be attributed to the higher CN of surface Zn atom.The atomically uneven Zn(002)surface shows significantly higher HER activity than the flat Zn(002)surface as the CN of the surface Zn atom is lowered.The CN of surface Zn atom is proposed as a key descriptor of HER activity.Tuning the CN of surface Zn atom would be a vital strategy to inhibit HER on the Zn anode surface based on the presented theoretical studies.Furthermore,this work provides a theoretical basis for the in-depth understanding of HER on the Zn surface.

Coordination properties and structural units distribution of Q_T^i in calcium aluminosilicate melts from MD simulation

The distribution of Al （j） and the structural units distribution of Qi T in calcium aluminosilicate melts were studied by means of molecular dynamics simulation. The results show that provided there exists lower-field strength cation relative to Al3+, such as alkaline and alkaline earth metals, Al will be four-coordinated but not six-coordinated. Meanwhile, if there exist a large number of higher-field strength cations such as Si4+ and little lower-field strength cation, six-coordinated aluminum will be formed. The relation of structural units distribution of Qi T with chemical composition shift was also extracted, showing that as Ca2+ exists, the distributions of Qi Si, Qi Al or Qi T have the similar changing trend with the variation of component. Because of high-temperature effect, the Al-tetrahedral units in melts are greatly active and unstable and there exist dynamic transforming equilibria of Al（3）Al（4） and （Al（5））Al（4）. The three-coordinated oxygen and charge-compensated bridging oxygen are proposed to explain phenomena of the negative charge redundancy of AlO4 and location of network modifier with charge-compensated function in aluminosilicate melts.

Characteristics of Trivalent Lanthanides in Coordination Chemistry

Some basic characteristics of lanthanide-oxygen bonds in various trivalent lanthanide metal-organic complexes are quantitatively studied by the bond valence model. Some important relationships among the electronegativity, bond valence parameter, bond length and lanthanide coordination number in these complexes are generally found , which show that for each trivalent lanthanide cation all calculated parameters may well be correlated with its coordination number in their coordination complexes. Specifically,32 new data for the bond valence parameter are first calculated in this work.An approximate linear relationship between the Ln-O bond valence parameter and the coordination number of Ln^(3+) is obtained.The Ln-O bond length increases with the increase in the lanthanide coordination number.The difference of electronegative values decreases with the increase in the lanthanide coordination number.

Achieving highly selective electrochemical CO_(2) reduction to C_(2)H_(4) on Cu nanosheets

The conversion of CO_(2)into value-added chemicals coupled with the storage of intermittent renewable electricity is attractive.CuO nanosheets with an average size and thickness of~30 and~20 nm have been developed,which are in situ reduced into Cu nanosheets during electrochemical CO_(2)reduction reaction(ECO_(2)RR).The derived Cu nanosheets demonstrate much higher selectivity for C2H4production than commercial CuO derived Cu powder,with an optimum Faradaic efficiency of 56.2%and a partial current density of C_(2)H_(4)as large as 171.0 mA cm^(-2)in a gas diffusion flow cell.The operando attenuated total reflectance-Fourier transform infrared spectra measurements and density functional theory simulations illustrate that the high activity and selectivity of Cu nanosheets originate from the edge sites on Cu nanosheets with a coordinate number around 5(4–6),which facilitates the formation of^(*)CHO rather than^(*)COH intermediate,meanwhile boosting the C-C coupling reaction of^(*)CO and^(*)CHO intermediates,which are the critical steps for C_(2)H_(4)formation.

Shear wave velocity prediction during CO_2-EOR and sequestration in the Gao89 well block of the Shengli Oilfield

Shear-wave velocity is a key parameter for calibrating monitoring time-lapse 4D seismic data during CO2-EOR （Enhanced Oil Recovery） and CO2 sequestration. However, actual S-wave velocity data are lacking, especially in 4D data for CO2 sequestration because wells are closed after the CO2 injection and seismic monitoring is continued but no well log data are acquired. When CO2 is injected into a reservoir, the pressure and saturation of the reservoirs change as well as the elastic parameters of the reservoir rocks. We propose a method to predict the S-wave velocity in reservoirs at different pressures and porosities based on the Hertz-Mindlin and Gassmann equations. Because the coordination number is unknown in the Hertz Mindlin equation, we propose a new method to predict it. Thus, we use data at different CO2 injection stages in the Gao89 well block, Shengli Oilfield. First, the sand and mud beds are separated based on the structural characteristics of the thin sand beds and then the S-wave velocity as a function of reservoir pressure and porosity is calculated. Finally, synthetic seismic seismograms are generated based on the predicted P- and S-wave velocities at different stages of CO2 injection.

Oxidation of formic acid on stepped Au(997) surface

The adsorption and reaction of formic acid （HCOOH） on clean and atomic oxygen‐covered Au（997） surfaces were studied by temperature‐programmed desorption/reaction spectroscopy （TPRS） and X‐ray photoelectron spectroscopy （XPS）. At 105 K, HCOOH molecularly adsorbs on clean Au（997） and interacts more strongly with low‐coordinated Au atoms at （111） step sites than with those at （111） terrace sites. On an atomic oxygen‐covered Au（997） surface, HCOOH reacts with oxygen at‐oms to form HCOO and OH at 105 K. Upon subsequent heating, surface reactions occur among ad‐sorbed HCOO, OH, and atomic oxygen and produce CO2, H2O, and HCOOH between 250 and 400 K. The Au（111） steps bind surface adsorbates more strongly than the Au（111） terraces and exhibit larger barriers for HCOO（a） oxidation reactions. The surface reactions also depend on the relative coverages of co‐existing surface species. Our results elucidate the elementary surface reactions between formic acid and oxygen adatoms on Au surfaces and highlight the effects of the coordina‐tion number of the Au atoms on the Au catalysis.

Determination of a Pore Structure Parameter of Porous Media by Analysis of Percolation Network Model

According to the simulation of nitrogen sorption process in porous media with three-dimensional network model, and the analysis for such a process with percolation theory, a new method is proposed to determine a pore structure parameter--mean coordination number of pore network, which represents the connectivity among a great number of pores. Here the 'chamber-throat' model and the Weibull distribution are used to describe the pore geometry and the pore size distribution respectively. This method is based on the scaling law of percolation theory after both effects of sorption thermodynamics and pore size on the sorption hysteresis loops are considered. The results show that it is an effective procedure to calculate the mean coordination number for micro- and meso-porous media.

Considering temperature dependence of thermo-physical properties of sandy soils in two scenarios of oil pollution

We analyzed the heat conductivity and volumetric heat capacity of sandy soil contaminated in two scenarios of oil pollution, and also determined the temperature dependencies of these changed thermophysical properties. In the first pollution scenario, the oil product was introduced into wet river sand, and in the second case, dry sand was contaminated by the oil product and was then moistened with water. By considering these two scenarios as multicomponent dispersion systems with varying degrees of contamination and humidity, and by using a polystructural granular model with pore spaces and closed inclusions, we calculated that the heat conductivity of the sandy soil increased under the first pollution scenario and decreased under the second, but the change in the volumetric heat capacity of the sandy soil was proportional only to the amount of oil pollution, not the manner in which it was introduced. We also determined the temperature dependencies of these two thermophysical properties of sandy soil when polluted by oil, of which information will be useful for future containment and remediation of oil-contaminated soil.

Glassy behaviour of random field Ising spins on Bethe lattice in external magnetic field

The thermodynamics and the phase diagram of random field Ising model （RFIM） on Bethe lattice are studied by using a replica trick. This lattice is placed in an external magnetic field （B）. A Gaussian distribution of random field （hi） with zero mean and variance （hi2 = H2RF is considered. The free-energy （F）, the magnetization （M） and the order parameter （q） are investigated for several values of coordination number （z）. The phase diagram shows several interesting behaviours and presents tricritical point at critical temperature Tc = J/k and when HRF = 0 for finite z. The free-energy （F） values increase as T increases for different intensities of random field （HRE） and finite z. The internal energy （U） has a similar behaviour to that obtained from the Monte Carlo simulations. The ground state of magnetization decreases as the intensity of random field HRF increases, The ferromagnetic （FM） paramagnetic （PM） phase boundary is clearly observed only when z →∞. While FM PM-spin glass （SG） phase boundaries are present for finite z. The magnetic susceptibility （X） shows a sharp cusp at Tc in a small random field for finite z and rounded different peaks on increasing HRF.

Spectral Structures of Eu^(2+) in ABF_4 and A_2SiF_6 (A=Na,K,Rb,Cs)

The phosphors of ABF_4:Eu^(2+)and A_2SiF_6:Eu^(2+)(A=Na,K,Rb,Cs)have been synthesized,and the crystallographic data obtained accord with ASTM.In these materials,the f→f sharp lines emissions of Eu^(2+) were observed.The coordination numbers of Eu^(2+)in both NaBF_4 and Na_2SiF_6 hosts are less than 8.

DEM simulation of liquefaction for cohesionless media at grain scale

Simulations of undrained tests were performed in a periodic cell using three dimensional(3D) discrete element method(DEM) program TRUBAL.The effective undrained stress paths are shown to be qualitatively similar to published physical experimental results of cohesionless media such as sand.Liquefaction and temporary liquefaction are observed for very loose samples and medium loose samples,respectively.A new micromechanical parameter is proposed to identify whether liquefaction or temporary liquefaction occurs in terms of a redundancy factor.The relationship of redundancy factor and average coordination number is derived theoretically.It is demonstrated that the phase transition dividing the solid-like behaviour and liquid-like behaviour is associated with a redundancy factor of 1,which corresponds to an average coordination number slightly above 4.

Computer Simulation of Random Packing of Spherical Particles in Two Dimensions

Random packings of spherical particles have attracted attention for many years.An algorithm based on compression is developed to generate random packings of spherical particles in this paper.This method is different from previous compression-based algorithm.In order to increase the packing density,a process of shaking is applied during packing process.The algorithm is mainly composed of three procedures:generating initial packing configuration by using random sequential adsorption(RSA),compressing packing domain,and shaking.The packing structure is characterized by packing density and coordinate number.The packing density increases with iteration number and a stable packing configuration is obtained after the iteration number is more than 34 000.The packing density is 0.85 and the average coordinate number is 3.7 in a stable packing configuration.

Variation of granule mass fraction with coordination number in wet granulation process

In granulation, fine particles combine to form a coarse granule in the form of a particle matrix partially or fully saturated with a binder liquid. The final product of granulation possesses a wide variety of granule size distributions with surface mean diameters which differ with operating conditions. The final granule size depends on the operating conditions, e.g. operating gas velocity, inlet air temperature, initial feed particle size, and viscosity of the binder. The objective of this paper is to find out the uniformity in the relation between the granule mass fraction in the final granule size distribution and the number of feed particles present in the granules. The total number of granules obtained depends on the experimental conditions but the granule mass fraction and the number of feed particles forming a single granule are independent of operating variables, feed material and method of granulation. The paper purports further to compare the uniform nature of mass fraction of the granules in final granule size distribution and the primary particles required to form that particular granule size irrespective of experimental conditions of granulation.

Challenging the limitation:Synthesis and application of complexes with the highest carbon coordination number in plane

Subject Code:B02With the support by the National Natural Science Foundation of China and the National Basic Research Program of China,the research team led by Prof.Xia Haiping(夏海平)of Xiamen University described the first example of CCCCC pentadentate chelate with all binding atoms being carbon atoms.This result represents a new record of planar carbon coordination number for a transition metal,which was

碳酸物种和氯离子对生物磷灰石磷酸钙成核的影响

磷灰石是骨骼和牙齿等生物硬组织的主要无机成分,对脊椎动物至关重要.生物系统的体液中普遍存在碳酸物种和Cl^(-)离子,了解这些阴离子对生物磷灰石成核过程的影响有助于解释生物矿化的控制作用.理论研究表明,Ca-O配位数在CaP成核和CaP与添加剂的界面相互作用中是一个重要描述符.CaP团簇最外层的Ca^(2+)离子能够通过静电作用吸引碳酸物种和Cl^(-)离子,从而促进CaP相的形成.在碳酸物种和Cl^(-)离子存在的情况下,钙磷石(DCPD)可以转化为羟基磷灰石(HA).平衡氧同位素分馏和振动光谱分析结果表明,Cl^(-)离子掺杂的B型HA是最有可能的生物磷灰石.上述结果可以指导阴离子掺杂的具有生物功能的磷灰石材料的合成.

Random packing of tetrahedral particles using the polyhedral discrete element method

The random packing of tetrahedral particles is studied by applying the discrete element method （DEM）, which simulates the effects of friction, height ratio, and eccentricity. The model predictions are ana- lyzed in terms of packing density and coordination number （CN）. It is demonstrated that friction has the maximal effect on packing density and mean CN among the three parameters. The packing den- sity of the regular tetrahedron is 0.71 when extrapolated to a zero friction effect. The shape effects of height ratio and eccentricity show that the regular tetrahedron has the highest packing density in the family of tetrahedra, which is consistent with what has been reported in the literature. Compared with geometry-based packing algorithms, the DEM packing density is much lower. This demonstrates that the inter-particle mechanical forces have a considerable effect on packing. The DEM results agree with the published experimental results, indicating that the polyhedral DEM model is suitable for simulating the random packing of tetrahedral particles.

A numerical analysis of the shear behavior of granular soil with fines

Shear behavior of granular soil with fines is investigated using the discrete element method （DEM） and particle arrangements and inter-particle contacts during shear are examined. The DEM simulation reveals that fine particles play a vital role in the overall response of granular soil to shearing. The occurrence of liquefaction and temporary reduction of strength is ascribed mainly to the loss of support from the fine particle contacts （S-S） and fine particle-to-large particle contacts （S-L） as a consequence of the removal of fine particles from the load-carrying skeleton. The dilative strain-hardening response following the strain-softening response is associated with the migration of fine particles back into the load-carrying skeleton, which is thought to enhance the stiffness of the soil skeleton. During shear, the unit normal vector of the large particle-to-large particle （L-L） contact has the strongest fabric anisotropy, and the S-S contact unit normal vector possesses the weakest anisotropy, suggesting that the large particles play a dominant role in carrying the shear load. It is also found that, during shear, fine particles are prone to rolling at contacts while the large particles are prone to sliding, mainly at the S-L and L-L contacts.

Hybridization： A Chemical Bonding Nature of Atoms

Both the bonding mode and geometry can serve as the chemical bonding nature of central cation, which is essentially determined by the atomic orbital-hybridization. In this work, we focus on the possible chemical bonding scheme of central cations on the basis of a quantitative analysis of electron domain of an atom. Starting from the hybridization of outer atomic orbitals that are occupied by valence electrons, we studied the possible orbital hybridization scheme of atoms in the periodic table and the corresponding coordination number as well as possible molecular geometries. According to distinct hybrid orbital sets, the chemical bonding of central cations can be classified into three typical types, resulting in the cations with a variety of coordination numbers ranging from 2 to 16. Owing to different hybridization modes, the highest coordination number of cations in IA and IIA groups is larger than that in IB--VIIIB groups, and the coordination number of lanthanide elements is most abundant. We also selected NaNO3, Fe（NO3）3·9H2O, Zn（NO3）2·6H2O, Y（NO3）3·3H2O, and La（NO3）3·6H2O as examples to confirm the direct relationship between chemical bonding characteristics and orbital hybrid set by IR spectra. The present study opens the door to reveal the chemical bonding nature of atoms on the basis of hybridization and will provide theoretical guides in structural design at an atomic level.

Symmetry distribution of cities in China

The authors of this paper induced five principles of geographical symmetry based on the space distributions of cities and towns in China. There is a symmetry distribution of cities and towns. The symmetry characteristics are the following: (i) the average coordination number of the cities (including large cities, medium cities and county towns) is 6 ( i.g. rotation symmetry); (ii) the distribution of large and medium cities are shown to be the latticework in which two directions are parallel to two main tectonic ones in China, respectively; (iii) the distribution of county towns of a province is also shown to be the latticework in which two directions are parallel to two tectonic ones in this province (i. g. two-dimensional translation ) and (iv) the concentric circle distribution of cities (CCDC) is centered round a large city (i. g. rotation symmetry).