Modified embedded-atom interatomic potential for Co-W and Al-W systems

A semi-empirical interatomic potential formalism,the second-nearest-neighbor modified embedded-atom method(2NN MEAM),has been applied to obtaining interatomic potentials for the Co-W and Al-W binary system using previously developed MEAM potentials of Co,Al and W.The potential parameters were determined by fitting the experimental data on the enthalpy of formation,lattice parameter,melting point and elastic constants.The present potentials generally reproduce the fundamental physical properties of the Co-W and Al-W systems accurately.The lattice parameters,the enthalpy of formation,the thermal stability and the elastic constants match well with experiment and the first-principles results.The enthalpy of mixing and the enthalpy of formation and mixing of liquid are in good agreement with CALPHAD calculations.The potentials can be easily combined with already-developed MEAM potentials for binary cobalt systems and can be used to describe Co-Al-W-based multicomponent alloys,especially for interfacial properties.

The optimal time-frequency atom search based on a modified ant colony algorithm

this paper, a new optimal time-frequency atom search method based on a modified ant colony algorithm is proposed to improve the precision of the traditional methods. First, the discretization formula of finite length time-frequency atom is inferred at length. Second; a modified ant colony algorithm in continuous space is proposed. Finally, the optimal time- frequency atom search algorithm based on the modified ant colony algorithm is described in detail and the simulation experiment is carried on. The result indicates that the developed algorithm is valid and stable, and the precision of the method is higher than that of the traditional method.

Preparation, characterization and catalytic performance of single-atom catalysts

Supported and colloidal single‐atom catalysts(SACs),which possess excellent catalytic properties,are particularly important in both fundamental studies and practical applications.The progress made in the preparation methods,characterization,catalytic performances and mechanisms of SACs anchored to metal oxides,two‐dimensional materials and the surface of metal nanoclusters(NCs)are reviewed.The different techniques for SAC fabrication,including conventional solution methods based on co‐precipitation,incipient wetness co‐impregnation,and the chemical vapor deposition method,as well as the newer atom layer deposition(ALD)and galvanic replacement methods,are summarized.The main results from experimental and theoretical studies of various catalytic reactions over SACs,including oxidation reactions,hydrogenation,water gas shift,photocatalytic H2evolution and electrochemical reactions,are also discussed.Moreover,the electronic properties of the single atoms and their interactions with the supports are described to assist in understanding the origin of the high catalytic activity and selectivity of SACs.Finally,possible future research directions of SACs and their applications are proposed.

Representations and Classification of Traveling Wave Solutions to sinh-Grdon Equation

Two concepts named atom solution and combinatory solution are defined. The classification of all single traveling wave atom solutions to sinh-Gordon equation is obtained, and qualitative properties of solutions are discussed. In particular, we point out that some qualitative properties derived intuitively from dynamic system method are not true. Finally, we prove that our solutions to sinh-Gordon equation include all solutions obtained in the paper [Z.T. Fu, et al., Commun. Theor. Phys. （Beijing, China） 45 （2006） 55]. Through an example, we show how to give some new identities on Jacobian elliptic functions.

石墨炉原子吸收法测定土壤中铅和镉方法的探讨

目的建立土壤中铅、镉的石墨炉原子吸收测定方法。方法电热板湿法消解,石墨炉原子吸收法测定;研究消解体系、仪器分析参数、基体改进剂、仪器进样条件对测定铅、镉的影响。结果在优化的条件下,铅0~500μg/L,镉0~5μg/L浓度范围内线性关系良好(r >0.9992),检出限:铅0.713mg/kg,镉0.0031mg/kg;铅加标25mg/kg,镉加标0.25mg/kg,回收率为88.8%~103.0%。分别测定国家有证标准物质12次,RSD:铅为2.89%~7.54%,镉为6.88%~9.20%。结论该方法简便,快速,检出限低,重现性好,结果准确可靠,适用于土壤中铅、镉的测定。

Transferring a Multi-atom Entangled State via Adiabatic Passage

We present a scheme for transferring atomic entangled states via adiabatic passage. In the scheme, we use photons to achieve efficient quantum transmission among spatially distant atoms. The probability of the successful transferring quantum state approaches 1. Meanwhile, the scheme is robust against the effects of atomic spontaneous emission.

Design Criterion for Fixture Layout Based on the State Space Model in M ultistation Assembly Processes

The fixture layout is crucial to assure the product quality in a multistation assembly process （MAP）. A well-designed fixture layout will make the final product＇s variability be insensitive to the fixture variation inputs. As the basis of the fixture layout design, the design criterion plays an important role in the effectiveness of a solution and the optimization efficiency. In this paper, an effective and efficient design criterion is proposed for the fixture layout with a fixed reference point （FRP） in an MAP. First of all, a state space model for the individual port＇s variation propagation and accumulation is developed, which is the mathematical foundation of the proposed criterion. Then, based on this model, a novel design criterion used to evaluate the performance of the fixture layout is proposed for the fixture layout with an FRP. Finally, a method extracted from the proposed design criterion is developed for quick fixture layout design. A four-station assembly process is used to validate the effectiveness and efficiency of the proposed models and methods.

Molecular Dynamics Investigation of Differences in Melting Behaviors of Cu57 and Cu58 Clusters

Within the framework of the embedded-atom method, we performed molecular-dynamics calculations to investigate the structural transformation during melting of two copper clus- ters containing 57 and 58 atoms. The simulation results reveal how their different structural changes can strongly influence internal energy and radial distribution functions. The local structural patterns of different regions during the temperature increase, determined by atom density profiles, are identified for the melting of each cluster. The simulations show sensi- tivities of the structural changes for these two small size clusters with different structures.

Atomistic Model of Uranium

The electronic state and potential data of U2 molecules are performed by first principle calculations with B3LYP hybrid exchange-correlation functional, the valence electrons of U atom are treated with the （5s4p3d4f）/[3s3p2d2f] contraction basis sets, and the cores are approximated with the relativistic effective core potential. The results show that the ground electronic state is x^9∑g＋. The pair potential data are fitted with a Murrell-Sorbie analytical potential function. The U-U embedded atom method （EAM） interatomic potential is determined based on the generalized gradient approximation calculation within the framework of the density functional theory using Perdew-Burke-Ernzerhof exchange-correlation functional at the spin-polarized level. The physical properties, such as the cohesive energy, the lattice constant, the bulk modulus, the shear modulus, the sc/fec relative energy, the hep/fce rela- tive energy, the shear modulus and the monovacaney formation energy are used to evaluate the EAM potential parameters. The U-U pair potential determined by the first principle calculations is in agreement with that defined by the EAM potential parameters. The EAM calculated formation energy of the monovacancy in the fee structure is also found to be in close agreement with DFT calculation.

First-Principles Study on Electronic Structure and Half-Metallic Properties of CoNCN and NiNCN

We studied the electronic structure of the two new transition-metal carbodiimides CoNCN and NiNCN using first-principles method, which is based on density-functional theory （DFT）. The density of states （DOS）, the total energy of the cell and the spin magnetic moment of CoNCN and NiNCN were calculated. The calculations reveal that the compound CoNCN and NiNCN have hall-metallic properties in ferromagnetic ground state, and the spin magnetic moment per molecule is about 7.000 μB and 6.000 μB for CoNCN and NiNCN, respectively.

AIM Study on the Reaction of CH2SH Radical with Fluorine Atom

The reaction of CH2SH radical with fluorine atom was studied at the levels of B3LYP/6-311G（d,p） and MP2（Full）/6-311G（d,p）. The computational results show that the reaction has three channels and proceeds by the addition of fluorine atoms on carbon or sulfur sites of CH2SH, forming initial intermediates. The calculated results show that the channel, in which fluorine attaches to the carbon atom to form CH2S and HF, is the most likely reaction pathway. Topological analysis of electron density was carried out for the three channels. The change trends of the chemical bonds on the reaction paths were discussed. The energy transition states and the structure transition regions （states） of the three channels were found. The calculated results show that the structure transition regions are broad in unobvious exothermic reactions or unobvious endothermic reactions, and are narrow in obvious exothermic reactions or obvious endothermic reactions.

Electron bandstructure of kaolinite and its mechanism of flotation using dodecylamine as collector

The bulk electronic structure of kaolinite (001) plane was studied with quantum mechanical calculations. The CASTEP parameterization of ultrasoft pseudopotentials without core corrections was used to optimize the structure of kaolinite bulk and slab models. The results show that Fermi energy of kaolinite (001) plane is 3.05 eV, and the band gap is 4.52 eV. The partial density of states (PDOS) of kaolinite (001) plane indicates that Al-O and Si-O bonds on the mineral surface are highly polar. The oxygen atoms of hydroxyl groups in surface layer are capable of forming hydrogen bond with the head group of cationic collectors. The properties of dodecylamine (DDA) cation were also calculated by density function theory (DFT) method at B3LYP/6-31G (d) level for illuminating the flotation processes of kaolinite. Besides the electrostatic attraction, the mechanism between kaolinite and DDA is found to be hydrogen bonds under acidic condition.

Faithful Teleportation of an Unknown Atomic-Entangled State Without Bell-State Measurement

An alternative scheme is proposed for teleportation of an unknown atomic-entangled state. The scheme is based on the resonant interaction of a two-mode cavity field with a A-type three-level atom. In contrast with the previously proposed scheme of [Commun. Theor. Phys. 47 （2007） 253], the present scheme is ascendant, since the fidelity is 1.0 in principle similarly without the Bell-state measurement. The scheme may be generalized to not only the teleportation of the cavity-mode-entangled-state but also the teleportation of the multi-atomic entangled states included in generalized GHZ states. And the scheme is experimentally feasible based on the current cavity QED technique.

Effect of Dissipative Environments on Atomic-State Quantum Teleportation

In the paper, taking the atomic EPR entanglement of quantum teleportation of atomic state in thermal environment damping-density operator approach, and the average fidelities are channel state ｜φ = （1/√2）（｜00） ＋ ｜11〉） is more robust than ｜φ｜ they are subject to the dissipative environments. states as quantum channel, we investigate the fidelity and vacuum reservoir by means of quantum theory of calculated, the results show that the atomic quantum = （1/√2）（｜01〉 ＋ ｜10〉） in teleportation process when they are subject to the dissipative environments.

Rational construction of thermally stable single atom catalysts:From atomic structure to practical applications

As a new frontier in catalysis field,single-atom catalysts(SACs)hold unique electronic structure and high atom utilization,which have displayed unprecedented activity and selectivity toward a wide range of catalytic reactions.However,many reported SACs are susceptible to Ostwald ripening process in high temperature environment or long-term catalytic application,which will cause sintering and deactivation.This is due to the weak interaction between the metal atom and supports.The regeneration and recycling of deactivated catalysts will greatly increase the time and economic cost of industrial production.Therefore,it is necessary to develop SACs with excellent thermal stability to meet the industrial demands.Here,we discuss the fundamental comprehension of the stability of thermally stable SACs obtained from different synthesis methods.The influences of the speciation of metal centers and coordination environments on thermal stability are summarized.The importance of using novel in situ and operando characterizations to reveal dynamic structural evolution under synthesis and reaction conditions and to identify active sites of thermally stable SACs is highlighted.The mechanistic understanding of the unique role of thermally stable SACs in thermocatalytic application is also discussed.At last,a brief perspective on the remaining challenges and future directions of thermally stable SACs is presented.

Lie Algebraic Approach to Energy Transfer for Collinear Collision of Two Anharmonic Diatomic Molecules

An anharmonic oscillator algebra model is used to study the collinear collisions of two diatomic molecules. The transition probability for vibration-vibration energy transfer is presented. For an application of the method, we talk about the collision of N2＋CO, N2＋O2, and N2＋N2. Through long time averaging, the transition probability changes to the function of total energy of the system. Comparing the results with the quantum results, we can see that the dynamical Lie algebraic method is useful for describing the anharmonie diatomic molecular collision.

Monte Carlo method in optical atomic force microscopy

Scanning probe microscopy(SPM)is a branch of microscopy that forms images of surfaces using a physical probe that scans the specimen.Atomic force microscopy is one of the SPM family which is considered as a very versatile tool for surface imaging and measurements.A wide range of various samples can be measured regardless of being conductive,no-conductive,in vacuum,in air or in a fluid as a unique feature.One of the most challenges in atomic force microscopes(AFMs)is to evaluate the associated uncertainty during the surface measurements by AFMs.Here,an optical AFM is calibrated through the calibration of XYZ stage.The approach is to overcome difficulties experienced when trying to evaluate some uncertainty components which cannot be experimentally determined i.e.tip surface interaction forces and tip geometry.The Monte Carlo method is then used to determine the associated uncertainties due to such factors by randomly drawing the parameters according to their associated tolerances and their probability density functions(PDFs).The whole process follows supplement 2 to“the guide to the expression of the uncertainty in measurement”(GUM).The approach validated in the paper shows that the evaluated uncertainty in AFM is about 10 nm.

Total Routhian Surface Calculations on Hf Isotopes

The two-dimensional total routhian surface calculations have been carried out to stud）, the triaxial superdeformed structure of a neutron-rich nucleus ^173 Hf firstly. In particular the effects of the rotational frequency ω and pairing-energy gap parameter A are discussed in detail in the course of shaping its triaxial superdeformation; additionally the neutron-shell correction energy is analyzed with emphasis in the confirmed triaxial superdeformed nucleus ^173Hf. Finally, more systematical results have been investigated for some confirmed superdeformed nuclei experimentally and a few predicted triaxial superdeformed nuclei theoretically with quadropole deformation ε2 ≈0.4 and triaxial deformation γ≈20° or 30° in the Z = 72 region.

Preparation of Chitosan-g-PAM PS in H_2O/scCO_2 Inverse Emulsion

Chitosan （CS） was successfully modified in supercritical carbon dioxide （ scCOz ） by grafting method to enhance its water solubility. In this work, a three.arm star-like fluorinated polymer was synthesized by atom transfer radical polymerization （ ATRP ） method and applied as a surfactant in supereriticul carbon dioxide （scCO2 ）. Then 2-acrylamido-2-methyl propane sulfonie acid （AMPS） was grafted onto CS （CS-g-PAMPS） in H2O/scCO2 inverse emulsion. The effects of mass ratio of water and surfactants （Rw/s ） and pressure of scCO2 on the grafting reaction were investigated. The grafting rate, partide size, and dispersity in water of CS-g-PAMPS varied greatly as Rw/s and pressure of scCO2 changed. It could be found that the value of Rw/s at 12 and the pressure of scCO2 at 30 MPa were the optimum conditions for the grafting reaction. CS-g-PAMPS prepared in this reaction system has higher grafting rate, smaller particle sizes, and better dispersity in water than those prepared via conventional methods.

Synthesis and Characterization of Poly [2,2-( m-phenylene) -5,5-bibenzimidazole] in 1-butyl-3-methylimidazolium Chloride

Poly[ 2, 2-（m.phenylene） -5, 5-bibenzimidazole] （mPBI） were synthesized by mixing 3, 3＇, 4, 4＇-tetraaminobiphenyl and isophthallc acid in 1 -butyl-3 -methyUmidazolinm chloride （ E BMIM] CI）. Intrinsic viscosity of mPBI polymers was 0.67 dL/g which was measured in 96% sulfuric acid. The polymer was characterized by Fourier transform infrared spectroscopy （FTIR）, nuclear magnetic resonance （ 1H-NMR ）, and thermogravimetric analysis （TGA）. The effects of polymerization conditions on the intrinsic viscosity of mPBI were investigated. It showed that the molecular weight of polymer mainly depended on pre-reaction time and reaction temperature. Comparison of structure and properties of mPBI synthesized in ionic liquids（ILs） and polyphosphoric acid was also reported. It indicates that the ionic liquids are a kind of good solvents in synthesis process of m_PBI and ionic liquids mainly affect molecular weight of mPBL