A universal thermodynamic model of calculating mass action concentrations for structural units or ion couples in aqueous solutions and its applications in binary and ternary aqueous solutions

A universal thermodynamic model of calculating mass action concentrations for structural units or ion couples in ternary and binary strong electrolyte aqueous solution was developed based on the ion and molecule coexistence theory and verified in four kinds of binary aqueous solutions and two kinds of ternary aqueous solutions. The calculated mass action concentrations of structural units or ion couples in four binary aqueous solutions and two ternary solutions at 298.15 K have good agreement with the reported activity data from literatures after shifting the standard state and concentration unit. Therefore, the calculated mass action concentrations of structural units or ion couples from the developed universal thermodynamic model for ternary and binary aqueous solutions can be applied to predict reaction ability of components in ternary and binary strong electrolyte aqueous solutions. It is also proved that the assumptions applied in the developed thermodynamic model are correct and reasonable, i.e., strong electrolyte aqueous solution is composed of cations and anions as simple ions, H2O as simple molecule and other hydrous salt compounds as complex molecules. The calculated mass action concentrations of structural units or ion couples in ternary and binary strong electrolyte aqueous solutions strictly follow the mass action law.

Electronic Structure Research on Lattice Stability of V, Nb, and Ta by Density Functional Theory

The difference of energy and electronic structure of V, Nb, and Ta in different crystalline structures were investigated by different methods in density functional theory （DFT）. Lattice constants, total energies, and densities of states of these metals were calculated using the plane-wave pseudopotential method in DFT. Results were compared with those of projector augmented wave method, CALPHAD method, and experiments. Total energy and electronic structure analyses showed that valence electrons mostly transferred from s to p or d state, changing obviously with both the crystal structure and the elemental period number from V to Ta and leading to stronger cohesion, higher cohesive energy and more stable lattice of heavier metals.

Melting Behaviour of Shell-symmetric Aluminum Nanoparticles： Molecular Dynamics Simulation

Molecular dynamics simulations with embedded atom method potential were carried out for A1 nanoparticles of 561 atoms in three structures： icosahedron, decahedron, and truncated octahedron. The total potential energy and specific heat capacity were calculated to estimate the melting temperatures. The melting point is 540＋10 K for the icosahedral structure, 500±10 K for the decahedral structure, and 520±10 K for the truncated octahedral structure. With the results of mean square displacement, the bond order parameters and radius of gyration are consistent with the variation of total potential energy and specific heat capacity. The relaxation time and stretching parameters in the Kohlraush-William-Watts relaxation law were obtained by fitting the mean square displacement. The results show that the relationship between the relaxation time and the temperatures is in agreement with standard Arrhenius relation in the high temperature range.

Relativistic Consistent Angular-Momentum Projected Shell-Model： Relativistic Mean Field

We develop a relativistic nuclear structure model, relativistic consistent angular-momentum projected shell-model (RECAPS), which combines the relativistic mean-field theory with the angular-momentum projection method. In this new model, nuclear ground-state properties are first calculated consistently using relativistic mean-field (RMF) theory. Then angular momentum projection method is used to project out states with good angular momentum from a few important configurations. By diagonalizing the hamiltonian, the energy levels and wave functions are obtained. This model is a new attempt for the understanding of nuclear structure of normal nuclei and for the prediction of nuclear properties of nuclei far from stability. In this paper, we will describe the treatment of the relativistic mean field. A computer code, RECAPS-RMF, is developed. It solves the relativistic mean field with axial-symmetric deformation in the spherical harmonic oscillator basis. Comparisons between our calculations and existing relativistic mean-field calculations are made to test the model. These include the ground-state properties of spherical nuclei 16O and 208Pb, the deformed nucleus 20Ne. Good agreement is obtained.

Properties of a Bound Polaron under a Perpendicular Magnetic Field

We investigate the influence of a perpendicular magnetic field on a bound polaron near the interface of a polar-polar semiconductor with Rashba effect. The external magnetic field strongly changes the ground state binding energy of the polaron and the Rashba spin-orbit （SO） interaction originating from the inversion asymmetry in the heterostructure splits the ground state binding energy of the bound polaron. In this paper, we have shown how the ground state binding energy will be with the change of the external magnetic field, the location of a single impurity, the wave vector of the electron and the electron areal density, taking into account the SO coupling. Due to the presence of the phonons, whose energy gives negative contribution to the polaron＇s, the spin-splitting states of the bound polaron are more stable, and we find that in the condition of week magnetic field, the Zeeaman effect can be neglected.

Ultrastructure and Protein Composition Changes during Acrosome Reaction in the Sperm of Chinese Shrimp, Fenneropenaeus Chinensis

Egg water was used to induce acrosome reaction in mature sperm of Fenneropenaeus chinensis .Transmission electron microscope and SDS PAGE were used to study the ultrastructure and protein changes of the sperm in F.chinensis ,which has undergone acrosome reaction.The results demonstrated that the sperms from female thelycum could be induced acrosome reaction in vitro by egg water,which was a kind of egg jelly released from oocyte into seawater during oocyte activation.More than fifty percent of sperm finished acrosome reaction during the first 30 min, in vitro .The whole event consists of the retraction of the spike and acrosome exocytosis.Spike was retracted and fused to acrosome cap followed by the release of acrosome granules.When the original egg water was diluted 5 and 10 times,The diluted egg water also have the ability to induce sperm acrosome reaction,but the acrosome reaction rate is much lower than that of the original egg water in the same time.Capillary zone electrophoresis was used to detect the biochemical components of egg water.Egg water was composed of two different components,which were also demonstrated by SDS PAGE.The molecular weights of the two kinds of egg jellies are both about 200kDa.Gelatin substrate SDS PAGE results did not show any hydrolytic enzyme activity in egg water.After acrosome reaction,many sorts of proteins in sperm are degraded.When the reacted sperms were examined with gelatin substrate SDS PAGE,there were six major peptide bands with hydrolytic enzyme activity were detected.Their molecular weights are 200kDa,130 kDa,66 kDa,53 kDa,48 kDa and 41 kDa respectively.These hydrolases cannot be detected in the sperms before acrosome reaction.The acrosome reaction of Chinese shrimp, F.chinensis is much different to that of the sperm in the shrimp, Sicyonia ingentis ,which the acrosome reaction was clearly studied.There is not filament formation during the acrosome reaction in Chinese shrimp.The time of exocytosis in the sperm of Chinese shrimp is also much longer than that of the sperm of Sicyonia ingentis .

Effect of Hydrogen Reduction of Silver Ions on the Performance and Structure of New Solid Polymer Electrolyte PEI/Pebax2533/AgBF4 Composite Membranes

In this paper, the effect of hydrogen reduction of silver ions on the performance and structure of new solid polymer electrolyte polyetherimide （PEI）/Pebax2533 （Polynylonl2/tetramethylene oxide block copolymer, PA12-PTMO）/AgBF4 composite membranes is investigated. For PEI/Pebax2533/AgBF4 composite membranesprepared with dillerent AgBF4 concentration, the permeances of propylene and ethylene increase with the increase of AgBF4 concentration due to the carrier-facilitated transport, resulting in a high selectivity. But for propyl- ene/propane mixture, the mixed-gas selectivity is lower than its ideal selectivity. The hydrogen reduction strongly influences the membrane performance, which causes the decrease of propylene permeance and the increase of pro-pane permeance. With the increase of hydrogen reduction time, the membranes show a clearly color change from white to brown, yielding a great selectivity loss. The data of X-ray diffraction and FT-IR prove that silver ions are reduced to Ago after hydrogen reduction, and aggregated on the surface of PEI/Pebax2533/AgBF4 composite mem- branes.

Structure of D Pair in Collective States of Nuclei

As a successive work a modified D pair independent of the S pair treated in our previous papers is introduced to avoid the seniority mixing problem. The structure amplitudes of this D pair and S pair are determined simultaneously and self-consistently by iteration,

Resonant Continuum in Extended RMF Plus BCS Approximation

The contribution of the resonant continuum to pairing correlations is investigated in the relativistic mean field theory plus Bardeen–Cooper–Schrieffer (BCS) approximation with a constant pairing strength. The resonance states with their widths in the continuum are considered explicitly. The numerical study is performed in an effective Lagrangian with the parameter set NLSH for neutron-rich nucleus 84Ni. The results show that the effect of the proper treatment of the resonant continuum on pairing correlations for nucleus close to neutron drip line is important. It is found that the problem of an unphysical particle gas could be overcome when the pairing correlation is performed by using the resonant states instead of the discretized states in the continuum.

Nuclear Level Density with Non-zero Angular Momentum

The statistical properties of interacting fermions have been studied for various angular momentum with the inclusion of pairing interaction. The dependence of the critical temperature on angular momentum for several nuclei, have been studied. The yrast energy as a function of angular momentum for 28Si and 24 Mg nuclei have been calculated up to 60.0 MeV of excitation energy. The computed limiting angular momenta are compared with the experimental results for ^26Al produced by ^12C＋ 14N reaction. The relevant nuclear level densities for non-zero angular momentum have been computed for ^44Ti and ^136 Ba nuclei. The results are compared with their corresponding values obtained from the approximate formulas.

Structural and Spacial Characters of Neutron Star in Relativistic σ-ω Model

The analytical and numerical solutions of structure and curvature of two kinds of static spherically symmetric neutron stars are calculated. The results show that Ricci tensor and curvature scalar cannot denote the curly character of the space directly, however, to static spherically symmetric stars, these two quantities can present the relative curly degree of the space and the matter distribution to a certain extent.

Computational Calculations of Molecular Properties and Molecular Docking of New and Reference Cephalosporins on Penicillin Binding Proteins and Various β-Lactamases

An approach of using molinspiration calculations and molecular docking on PBPs （penicillin-binding proteins） and certain β-lactamases is employed to predict the molecular properties, bioactivity and resistance of newer and reference cephalosporins. The previously synthesized cephalosporins 1-8 and reference cephalosporins were subjected to extensive evaluations by calculating the molecular properties, drug-likeness scores on the bases of Lipinski＇s rule and bioactivity prediction using the method of molinspiration web-based software. The TPSA （topological polar surface area）, OH-NH interactions, n-violation and the molinspiration Log partition coefficient （miLogP） values were also calculated. The investigated cephalosporins were subjected to molecular docking study on PBPs （lpyy） and on β-lactamases produced by S. aureus, K. pneumonia, E. coil and P. auroginosa using 1-click-docking website. Molecular properties of 1-8 recorded higher ＂FPSA than cephalexin and were lower than the reference cephalosporins and do not fulfill the requirements for Lipinski＇s rule. Bioactivities of 1-8 were predicted to be less and their docking scores on PBPs were comparable to those of the reference cephalosporins, particularly ceftobiprole. The references recorded various docking scores on the above β-lactamases and as expected, cefiobiprole recorded the lowest scores on all β-lactarnases. Cephalosporins 1-8 recorded various docking scores on β-lactamases. Molecular docking studies on PBPs and β-lactamases are considered as very useful, reliable and practical approach for predicting the bioactivity scores and to afford some information about the stability and selectivity of the newly proposed cephalosporins against β-lactamases of certain pathogenic microbes, such as P. auroginosa and MRSA, by recording the relative docking scores in comparison with those of reference cephalosporins.

Electronic-Positron （Pairino＇s） Structure of Nuclear Substance （Matter）

Decrease or enlargement of the number of pairinos in nuclei and as free nucleons, pairinos, electrinos, positpinos is a factor of destabilization in the matter and or environment. For the benefit of a electronic-positron structure the representations about an annihilation of the electronic-positron pairs, formation in substance electronic-positron of pairs under activity action of a gamma radiation, electronic and positron character of a beta radiation in nuclei are worked. Terminology： positrino, electrino, pairino. The new mechanism of a physical phenomenon, well explored to the present moment, with the conventional interpretation - mechanism of an annihilation of a free positron on electrons of substance is offered. That is the conventional point of view is those, that during annihilation the electron bums down, disappears or is transmuted into a gamma-quantum. In opinion of the author any facts or the proofs of such interpretation do not exist. The following mechanism therefore is offered： an electron and positron at coming together are discharged by two gamma-quantum and form pairino （unloaded electron - positron state with gravitational mass ＂m＂ about 2 eV, with compensation by electric charge, about an electrino by positrino interaction）; that is the mechanism ＂cold＂ （low, is less than 10 KeV, energies） synthesis of pairino. The given mechanism of phenomenon of annihilation is more realistic.

Structure characteristics and adhesive property of humic substances extracted with different methods

The structure characteristics and adhesive property of humic substance(HS) extracted with different methods were mainly studied by terms of elementary analysis,visible spectrum,FT-IR spectroscopy,viscosity,adsorption and pelletizing experiments.The results show that HSs extracted with new method(HS-a) own higher degree of aromatization and polymerization,larger relative molecular mass and more polar functional groups than HS extracted with usual method(HS-b).The viscosity of HS-b is about 30-40 mPa·s lower than that of HS-a.The maximum adsorption amounts of HS-a and HS-b onto iron concentrates are 9.11 mg/g and 8.08 mg/g,respectively.Meanwhile,HS-a has a better performance than HS-b in the practical application for pelletizing of iron concentrates.The difference in agglomeration behaviors with iron concentrates lies in the differences of the structure characteristics of HSs.With higher content of polar functional groups,larger relative molecular mass and viscosity of HSs,the agglomeration behavior is improved.

Molecular Hydrogen Storage in Spherophanes： A Molecular Mechanic Investigation

At the molecular mechanic level, the capability of a set of 24 molecular cage-like structures, the spherophanes, to store hydrogen molecules has been studied. Two main factors have been found to govern their storage capacity： the volume of their cavity and the potential energy barriers at the different openings at the surface of the cage. Calculations have shown that 13H2 molecules could be stored inside the thiaspherophane, Th4S, whose mean radius is 10A and the resulting complex （H2）I3@Th4S is found to be stable. The results show that it would be very difficult to store more than 2H2 inside the smallest spherophane, Sp4, whose mean radius is 7.7A. The mean intermolecular distance Hz-Hz and the mean bond length H-H have been found to decrease when the number of imprisoned hydrogen molecules increases. It has also been found that the encapsulated H2 molecules form clusters of different symmetries on which the formation energy depends strongly. Even with 13H2 molecules inside Th4S, the weight percentage is still small, 2.57%. The largest obtained wt% is 3.22% in the case of Th5S（CH3）10.

The role of the symmetry and the flexibility of the anion on the characteristics of the nanostructures and the viscosities of ionic liquids

The transport properties of ionic liquids(ILs) are crucial properties in view of their applications in electrochemical devices. One of the most important advantages of ILs is that their chemical–physical properties and consequently their bulk performances can be well tuned by optimizing the chemical structures of their ions. This will require elucidating the structural features of the ions that fundamentally determine the characteristics of the nanostructures and the viscosities of ILs. Here we showed for the first time that the "rigidity", the order,and the compactness of the three-dimensional ionic networks generated by the anions and the cation head groups determine the formation and the sizes of the nanostructures in the apolar domains of ILs. We also found that the properties of ionic networks are governed by the conformational flexibility and the symmetry of the anion and/or the cation head group. The thermal stability of the nanostructures of ILs was shown to be controlled by the sensitivity of the conformational equilibrium of the anion to the change of temperature. We showed that the viscosity of ILs is strongly related to the symmetry and the flexibility of the constitute ions rather than to the size of the nanostructures of ILs. Therefore, the characteristics of the nanostructures and the viscosities of ILs, especially the thermal stability of the nanostructures, can be fine-tuned by tailoring the symmetry and the conformational flexibility of the anion.

Muon g - 2 in the Littlest Higgs Model

In this paper the anomalous magnetic dipole moment ofmuon in the littlest Higgs （LH） model is studied at one-loop level. We discuss the dependence of the contributions on the global symmetry breaking scale f, mizing angles c` and , and the Higgs triplet vacuum expectation value v＇ in the electroweak precision data preferring ranges. We find that the LH model can give a relatively small, but non-negligible extra weak contribution to the muon anomalous magnetic moment and can reduce the deviation of △aμ from 2.6σ for the SM to 2.5σ for the LH model.

General Formulations of Finite-field Method Classifiedby Symmetry for Molecular Linear and Nonlinear Polarizabilities

The formulations of the finite-field approach to calculate the linear and non-linear optical coefficients (i, (ij, (ijk and (ijkl of a molecular system with different symmetries have been deduced and summarized. The possible choices of the energy sets of the 48 frequent point groups have been optimized and categorized into 11 classes. With the restriction of symmetry operators, a minimum of 9, no more than 21 energy points have to be calculated in order to determine the coefficients, except in the case of the first class to which C1 point group belongs and in which the 34 non-relative energy points selected in our uniform and general scheme are all needed. The symmetric operators that cause some of the tensor components to vanish have been demonstrated as well.

Neutrino Mass Generation in SO(4) Model

Generation of neutrino mass in SO（4） model is proposed here. The algebraic structure of SO （4） is same as to that ofSU（2）L x SU（2）R. It is shown that the spontaneous symmetry breaking results three massive as well as three massless gauge bosons. The standard model theory according to which there exist three massive gauge bosons and a massless one is emerged from this model. In the framework ofSU（2）L x SU（2）R a small Dirac neutrino mass is derived. It is also shown that such mass term may vanish with a special choice. The Majorana mass term is not considered here and thus in this model the neutrino mass does not follow seesaw structure.

A Hierarchy of Nonlinear Lattice Soliton Equations and Its Darboux Transformation

A hierarchy of nonlinear lattice soliton equations is derived from a new discrete spectral problem. The Hamiltonian structure of the resulting hierarchy is constructed by using a trace identity formula. Moreover, a Darboux transformation is established with the help of gauge transformations of Lax pairs for the typical lattice soliton equations. The exact solutions are given by applying the Darboux transformation.