Synthesis and crystal structure of tetranuclear zinc benzoate

A tetranuclear zinc benzoate Zr4O(C6H5CO2)6 was synthesized and characterized by X-ray single crystal determination. It crystallizes in cubic, space group Ia-3d. Its crystal cell is very large, α=4.10063(18)nm, V=68.953(5)nm^3 and Z=48. The structure is composed of discrete Zr4O(C6H5CO2)6 molecules. In each molecule, four zinc atoms are held together by a central oxygen atom, which results in the formation of a regular tetrahedron. All benzoate ligands coordinate to zinc atoms in a bidentate bridging mode. Each zinc atom is in a slightly distorted tetrahedral geometry, coordinated by three benzoate oxygen atoms and the central oxygen atom. The intermolecular interactions result in the formation of a three-dimensional supramolecular framework, with non-intersecting parallel channels.     

Molecular dynamics simulation of the deposition process of hydrogenated diamond-like carbon （DLC） films

The deposition process of hydrogenated diamond-like carbon （DLC） film greatly affects its frictional properties. In this study, CH3 radicals are selected as source species to deposit hydrogenated DLC films for molecular dynamics simulation. The growth and structural properties of hydrogenated DLC films are investigated and elucidated in detail. By comparison and statistical analysis, the authors find that the ratio of carbon to hydrogen in the films generally shows a monotonously increasing trend with the increase of impact energy. Carbon atoms are more reactive during deposition and more liable to bond with substrate atoms than hydrogen atoms. In addition, there exists a peak value of the number of hydrogen atoms deposited in hydrogenated DLC films. The trends of the variation are opposite on the two sides of this peak point, and it becomes stable when impact energy is greater than 80 eV. The average relative density also indicates a rising trend along with the increment of impact energy, while it does not reach the saturation value until impact energy comes to 50 eV. The hydrogen content in source species is a key factor to determine the hydrogen content in hydrogenated DLC films. When the hydrogen content in source species is high, the hydrogen content in hydrogenated DLC films is accordingly high.     

Hydrogen isotope dynamic effects on partially reduced paramagnetic six-atom Ag clusters in low-symmetry cage of zeolite A

A well-defined, monodisperse Ag_6~+ cluster was prepared by mild chemical treatments including aqueous ionexchange, dehydration, oxygen calcination at 673 K and hydrogen reduction 293 K, rather than autoreduction and irradiations with γ-ray and X-ray. H_2 reduction was proved as a crucial step to form the nanosize cluster with six equivalent silver atoms. Hydrogen isotope exchange and dynamics were probed by EPR and HYSCORE to provide information relevant to the cluster geometry, size, charge state and spin state. Desorption experiments result in the deuterium desorption energy of 0.78 eV from the cluster, exceeding the experimental value of 0.38 eV for the single crystal Ag(111) surface. These experiments indicate that the EPR-active clusters are in delicate equilibrium with EPR-silent clusters.     

THE RELATION BETWEEN BAND STRUCTURE AND SUPERCONDUCTING TRANSITION TEMPERATURE IN SOME MIXED ALKALI-METAL DOPED C_(60)

The electronic band stucturec of crystalline N Na2RbC60 and Na2CsC60are examined using the three-dimensional crystal orbital method. Our calculation results reveal that ground states of all these three alkali-metal doped fulle.rides from a metalic conducting phase with a rather narrow molecular crystal-like band-stucture and a high density of state near the. fermi-level, which indicate a very high Tc for this newly found molecular superconductors. A monotonic relationship is found between our calculated band dispersion,Fermi-level density of state, and the experimental transition temperature Tc,which is in exceuentt agre.emet with the prediction of the. BCS model.     

The entanglement evolution of two coupling two level atoms interacting with a single mode vacuum field in multiphoton Tavis Cummings model

Using multipohton Tavis-Cummings model, the entanglement evolution of two coupling two-level atoms in Bell states interacting with a single-mode vacuum field is investigated by using Negativity. The influences of coupling constants between atoms, the atomic initial states and the photon number of transition on the entanglement evolution of two coupling two-level atoms are discussed. The results obtained using the numerical method show that the entanglement of two atoms is related with coupling constants between atoms, the atomic initial states and the photon number of transition. The two-atom entanglement state will forever stay in the maximum entanglement state when the initial state is .When the initial state of two atoms is , the entanglement of two atoms displays periodic oscillation behavior.and its oscillation period decreases with increasing of coupling constant between atoms or the photon number of transition. On the other hand, when the initial state is or , the entanglement of two atoms displays quasiperiodic oscillation behavior and its oscillation period decreases with increasing of coupling constant between atoms or the photon number of transition .     

Emergent Property in Macromolecular Motion

In this paper, the model of inverse cascade fractal super-blocks along one direction (in the positive or negative) in the 3-dimensional space is developed to describe the self-similar motion in macromolecular system. Microscopically the cohesive and dispersed states of the motion blocks are co- existent states with vastly different probability of occurrence. Experimental results and theoretical analysis show that the microscopic cohesive state energy and dispersed state energy of each motion block are respectively equal to the macroscopic glassy state energy kTg and molten state energy kTm of the system. This singularity unveils topologically the non-integrability, mathematically the anholonomy, and macroscopically the emergent property. This singularity also reveals that the glass, viscoelastic and melt states are three distinct emergent properties of macromolecular motion from a macroscopic viewpoint. The fractal concept of excluded volume is introduced to depict the random motion at various scales in     

Efficient generation of NOON states on two microwave-photon resonators

We present an efficient scheme for the generation of NOON states of photons in circuit QED assisted by a superconducting charge qutrit. It is completed with two kinds of manipulations, that is, the resonant operation on the qutrit and the resonator, and the singlequbit operation on the qutrit, and they both are highfidelity operations. Compared with the one by a superconducting transmon qutrit proposed by Suet al. （Sci Rep 4：3898, 2014）, our scheme does not require to maintain the qutrit in the third excited state with a long time, which relaxes the difficulty of its implementation in experiment. Moreover, the level anharmonicity of a charge qutrit is larger and it is better for us to tune the different transitions of the charge qutrit resonant to the resonator, which makes our scheme faster than others.     

Speleothem Mg,Sr and Ba records during the MIS 5c-d,and implications for paleoclimate change in NE Sichuan,Central China

Trace metals of Mg, Sr and Ba in a stalagmite (SZ2) collected from Suozi Cave in NE Sichuan, Central China, were analyzed with ICP-AES. The stalagmite was dated to have developed between 120 and 103 ka BP. Results indicate that the Mg/Ca, Sr/Ca and Ba/Ca ratios of SZ2 varied between (9500-14700) 10 6 , (54-123) 10 6 and (31-82) 10 6 , respectively. The three records displayed significant millennial scale variations, which correlate with changes in past climate and environment. Lower values of Mg/Ca ratios and higher values of Sr/Ca and Ba/Ca ratios of SZ2 occurred during relatively cold-dry marine isotope stage (MIS) 5d, while the opposite trend was observed during relatively warm-humid MIS 5c. Trace metals in speleothems can be affected by distribution coefficients or trace metal concentrations in solutions from which speleothems precipitate. Temperature is suggested to be the dominant controller of Mg/Ca ratios in SZ2, whereas the Sr/Ca and Ba/Ca ratios may have been influenced by surface soil and atmospheric dust activities and prior calcite precipitation in Suozi Cave. Further investigations are warranted as to whether Sr/Ca and Ba/Ca ratios were affected by temperature and growth rate of the speleothem. The shifts of Mg/Ca, Sr/Ca and Ba/Ca records in SZ2 during the transition from MIS 5d to 5c apparently were earlier than the oxygen isotope record ( 18 O) of the same stalagmite. This possibly indicates (1) that atmospheric dust activity (the mechanism affecting SZ2 Sr/Ca and Ba/Ca ratios) is closely related to temperature, and (2) that temperature changes (dominated by solar insolation) precedes change in speleothem 18 O records which are controlled by both summer monsoons and winter temperatures.     

Structure and second-order NLO property of the molecules bridged through n-vertex bis-substituted carborane （n=5, 6, 7）

Density functional theory (DFT) B3LYP at 6-31G* level is employed to optimize the structures of the molecules bridged through n-vertex bis-substituted carborane (n=5, 6, 7) and combined with finite field (FF) formalism to calculate the second-order NLO properties. The results indicate that the structures of n-vertex bis-substituted carborane (n=5, 6, 7) are changed due to bridged donor and acceptor moieties. The distances between two C atoms are becoming longer. And the stability and dipole moment are in- fluenced by changing substituted positions of C atoms. The isomers with the substituents connecting with C atoms of lower coordination number have better stability and larger values of polarizability. One-dimensional structure of the molecules bridged through n-vertex bis-substituted carborane (n=5, 6, 7) is in favor of intramolecular charge-transfer. Meanwhile, the isomer with a larger change of dipole moment has larger value of second-order NLO properties during the charge-transfer process.     

Electronic structure and magnetism of RMn6Sn6 （R=Tb, Dy）

This article reports first-principles band structure calculations for RMn6Sn6 (R= Tb, Dy). The calculation uses the linear muffin-tin orbitals (LMTO) method in the atomic-sphere-approximation (ASA),and yields results showing that both TbMn6Sn6 and DyMn6Sn6 are ferrimagnetic compounds with antiparallel aligned moments of R and Mn atoms. In this research the 4f states of R atoms are treated as localized states,i. e., the hybridization of 4f states with other valence electrons is neglected. The moments of Mn in both compounds were determined to be 2.43μB and 2.38μB, respectively. The considerably small additional moments for Mn from the spin-orbit coupling indicates that the spin-orbital coupling is not dominated for Mn atoms. The total moments of Tb and Dy atoms are 10.28μB and 11.20μB. All the calculation findings accorded well with experimental results.     

Mechanical properties and constitutive behaviors of as-cast 7050 aluminum alloy from room temperature to above the solidus temperature

The mechanical properties and constitutive behaviors of as-cast AA7050 in both the solid and semi-solid states were determined using the on-cooling and in situ solidification approaches, respectively. The results show that the strength in the solid state tends to increase with decreasing temperature. The strain rate plays an important role in the stress–strain behaviors at higher temperatures, whereas the influence becomes less pronounced and irregular when the temperature is less than 250°C. The experimental data were fitted to the extended Ludwik equation, which is suitable to describe the mechanical behavior of the materials in the as-cast state. In the semi-solid state, both the strength and ductility of the alloy are high near the solidus temperature and decrease drastically with decreasing solid fraction. As the solid fraction is less than 0.97, the maximum strength only slightly decreases, whereas the post-peak ductility begins to increase. The experimental data were fitted to the modified creep law, which is used to describe the mechanical behavior of semi-solid materials, to determine the equivalent parameter f_GBWL, i.e., the fraction of grain boundaries covered by liquid phase.     

Liquid structure of pure iron by X-ray diffraction

The liquid structure of pure iron at 1540, 1560 and 1580℃ was studied by X-ray diffraction. The results show that near the melting point there is a medium-range order structure that fades away with the increasing temperature. The average nearest distance of atoms is almost independent of the melts temperature, but the average coordination number, the atom cluster size and the atom number in an atom cluster all decrease with the increasing temperature of the melt. Near the melting point there area lot of atom clusters in the pure iron melt. The atom cluster of pure iron has the body-centered cubic lattices, which are kept from the solid state. And the body-centered cubic lattices connect into network by occupying a same edge. The atoms in the surrounding of the atom clusters are arranged disorderly.     

Refinement of the crystal structure for a new mineral──antimonselite

The crystal structure of a new mineral of the stibnite group, Sb-2Se-3, has been determined. The cell constants, obtained by least-squares calculation from direct θ -value's measurements on the diffractometer are: a =1.158 8(5), b =1.174 4(4), c =0.395 5(2) nm; orthorhombic; V =0.538 23 nm+3; Z =4. The space group is Pbnm. X-ray single crystal data, using Mo K α radiation, were measured on a RIGAKU RASA-5RP automated diffractometer and refined to a final R index of 0.048 1. Sb-2Se-3 is isostructural with Sb-2S-3 and Bi-2S-3. Each Sb(1) atom is six-coordinated by 3 Se(1), 1 Se(2) and 2 Se(3) atoms at distances 0.266 0-0.323 6 nm. Each Sb(2) atom is seven-coordinated by 2 Se(1), 2 Se(2) and 3 Se(3) atoms at distances of 0.258 1- 0.346 7 nm. The crystal structure consists of chains parallel to c or needle axis. The strongest bonds (shortest separations) are within the chains. Many important physical properties of antimonselite (optical, ferroelectric, etc.) are related to its crystal structure.     

Permeation study of the potassium channel from streptomyces Lividans

A three-state hopping model is established according to experiments to study permeation of an open-state potassium channel from Streptomyces Lividans (KcsA potassium channel). The master equations are used to characterize the dynamics of the system. In this model, ion conduction involves transitions of three states, with one three-ion state and two two-ion states in the selectivity filter respectively. In equilibrium, the well-known Nernst equation is deduced. It is further shown that the current follows Michaelis-Menten kinetics in steady state. According to the parameters provided by Nelson, the current-voltage relationship is proved to be ohmic and the current-concentration relationship is also obtained reasonably. Additional validation of the model in the characteristic time to reach the steady state for the potassium channel is also discussed. This model lays a possible physical basis for the permeation of ion channel, and opens an avenue for further research.     

Negatively and positively charged bacterial aerosol concentration and diversity in natural environments

Bioaerosol charge information is of vital importance for their electrostatic collection. Here, electrostatic means and molecular tools were applied to studying bioaerosol charge dynamics. Positively or negatively charged bioaerosols were collected using an electrostatic sampler operated with a field strength of 1.1 kV cm 1 at a flow rate of 3 L min 1 for 40 min. Those with fewer or no charges bypassing the sampler were also collected using a filter at the downstream of the electrostatic sampler in one environment. The experiments were independently conducted three times in three different environments. The collected bacterial aerosols were cultured directly on agar plates at 26°C, and the colony forming units (CFU) were manually counted. In addition, the CFUs were washed off from the agar plates, and further subjected to polymerase chain reaction (PCR) and denaturing gradient gel electrophoresis (DGGE) for culturable diversity analysis. The results revealed remarkable differences in positively and negatively charged culturable bacterial aerosol concentration and diversity among the studied environments. In the office environment, negatively charged culturable bacterial aerosols appeared to dominate (P = 0.0489), while in outdoor and hotel environments both polarities had similar concentration levels (P = 0.078, P = 0.88, respectively). DGGE patterns for positively charged culturable bacterial aerosols were shown strikingly different from those of negatively charged regardless of the sampling environments. In addition, for each of the environments positively charged culturable bacterial aerosols collected were found to have more band pattern similarity with those positively charged for respective regions of agar plates than those negatively charged, and vice versa. The information developed here is useful for developing efficient electrostatic sampling protocols for bioaerosols.     

Pattern formation in Rayleigh-Bénard convection: Numerical simulation with a coupled-map-lattice model

The various patterns formed in Rayleigh-Bé-nard convection under different conditions are numerically simulated with a coupled-map-lattice model. In the case of a lower aspect ratio (L/d=5), the simulations vividly depicted the main features of the transition process from a laminar state to a soft turbulence and then to a hard turbulence. In this case, the cellular structure in a horizontal section is also reproduced. In the case of a larger aspect ratio (L/d=30), the simulations successfully reproduced the spiral-defect chaos and target chaos in the initial stage of the pattern evolution which were recently found in experiments. In this case, for a fluid of Pr=1, it is verified in simulations that both the ideal straight rolls and spiral-defect chaos are stable attractors in the same parameter regime, and that the initial condition is a decisive factor for which one of the two is formed. In the same case, for a fluid of Pr=4, the target patterns are dominant instead of the spirals, the sizes and distri     

Interaction between dodecyl oxypropyl β-hydroxyltrimethylammonium bromide and Xanthan: MesoDyn simulation and binding isotherm measurements

MesoDyn density functional simulation method is used to study the interactions between dodecyl oxypropyl β-hydroxyltrimethylammonium bromide (C12NBr) and Xanthan (XC). The micro dynamic process of aggregate formation and the aggregate morphology are reported. Interaction between XC and nonyphenyloxypropyl β-hydroxyltrimethylammonium bromide (C9phNBr) is compared with that between XC and C12NBr. Simulation results show that the aggregate morphology of XC/C12NBr and XC/C9phNBr is of rod-like shape with helix characteristic. The binding of C9phNBr to XC is more difficult than that of C12NBr to XC. In addition, three stages for the dynamic evolution of surfactant binding to XC are observed. The simulation results agree with binding isotherms of C9phNBr (C12NBr) to XC obtained via the potentiometric titration method, which shows a typical cooperative binding between C9phNBr (C12NBr) and XC.     

Assignment of the μ4-O5 atom in catalytic center for water oxidation in photosystem II

The detailed structure of catalytic center of water oxidation, Mn4Ca-cluster, in photosystem ⅡI (PSII) has been reported recently. However, due to the radiation damage induced by X-ray and the complexity of the Mn4Ca-cluster, the assignment of the μ4-O5 atom coordinated by three Mn and one Ca2+ ions is still lack of essential evidences. In this article, we synthesized one Mn complex containing two μ4-O atoms. It is found that the lengths of all μ4-O-Mn bonds in this Mn complex are in the range of 1.89-2.10 , which are significantly shorter than 2.40-2.61 distance of μ4-O5-Mn bonds in Mn4Ca-cluster observed in the crystal structure of PSII. In addition, DFT calculations have been carried out on the Mn4Ca-cluster. It is found that the O atom of μ4-O or μ4-OH always trends to deviate from the center position of four metal ions, resulting in unequal bond lengths of four μ4-4-M (M=Mn or Ca), which is obviously different with larger and nearly equal distances between μ4-O and four metal ions observed in the crystal structure. Based on these results, we suggest that the μ4-atom in Mn4Ca-cluster of PSII is unlikely to be a μ4-O, μ4-OH or μ4-OH2 , and its assignment is still an open question.     

Molecular complex 9,10-anthraquinone-(NO x ) y

9,10-Anthraquinone forms a series of molecular complexes with NO and NO 2,which are stable in solid state or in organic solutions at room temperature and will decompose to original anthraquinone and NO/NO 2 upon heating.The molecular complexes are formed via charge transfer,which is confirmed by a high-resolution mass spectroscopy.By means of reduction,the complexes can be converted to anthrahydroquinone.The mechanism of formation is investigated herein.     

Electric field soundings and the charge structure within an isolated thunderstorm

A strong electric (E) field sounding system was designed to measure the vertical component of the E-fields, temperature, relative humidity and GPS data along the sounding path. In the summer of 2008, in situ measurements of E-field inside the thunderstorms were conducted in Pingliang, Gansu Provience, with the cooperation of an X-band weather radar. One E-field profile inside a thunderstorm was successfully acquired. The sounding data indicated four charge layers along the sounding trajectory, three in-side the thuderstorm and one at its lower boundary. The lower cloud boundary charge layer was negative, acting as a screening layer, and laid between 4.3 to 4.5 km a.s.l. The lower positive charge center (LPCC) existed between 4.5–5.3 km a.s.l. (from 3°C to -2°C); the main negative charge area was present between 5.4–6.6 km a.s.l. (-3°C to -10°C); the upper positive charge layer was between 6.7–7.2 km a.s.l. (-11°C to -14°C). The results support the tripole charge structure inside thunderstorms (above 0°C isotherm altitude), but the LPCC is much larger-than-usual in Chinese inland plateau.