DFT Studies on Thermal Stabilities,Electronic Structures,and ^(13)C Chemical Shifts of C_(24)O_2 Based on Fullerene C_(24)(D_6)

Quantum chemical calculations on some possible equilibrium geometries of C24O2 isomers derived from C24 （D6） and C24O have been performed using density functional theory （DFT） method. The geometric and electronic structures as well as the relative energies and thermal stabilities of various C24O2 isomers at the ground state have been calculated at the B3LYP/6-31G（d） level of theory. And the 1,4,2,5-C24O2 isomer was found to be the most stable geometry where two oxygen atoms were added to the longest carbon-carbon bonds in the same pentagon from a thermodynamic point of view. Based on the optimized neutral geometries, the vertical ionization potential and vertical electron affinity have been obtained. Meanwhile, the vibrational frequencies, IR spectrum, and 13C chemical shifts of various C24O2 isomers have been calculated and analyzed.

Phase Structure and Cycle Stabilities of Mg_2Ni/Mm_(0.3)Ml_(0.7)Ni_(3.55)Co_(0.75)Mn_(0.4)Al_(0.3) Composite Hydrogen Storage Alloys Prepared by Two-step re-melting

Mm0.3Ml0.7Ni3.55Co0.75Mn0.4-Al0.3 alloy has high chemical activity and favorable plateaus pressure. Mg2Ni is in favor of high hydrogen storage capacity and low weight, but it is difficult to be activated. In order to improve the capacity and cycle performances of hydrogen-storage alloy electrodes, Mm0.3Ml0.7Ni3.55Co0.75Mn0.4-Al0.3-x%Mg2Ni(x=0, 5, 10, 30) composite hydrogen storage alloys prepared by two-step re-melting were investigated in this work. The influences of Mg2Ni content on the cycle stabilities were analyzed by electrochemical methods. It was observed by XRD that the main phase of all the alloys is LaNi5 and the crystal lattice parameters of LaNi5 are changed with the increasing of x value, i.e, a-axis and unit cell volume decrease and c-axis decreases nonlinearly. The c-axis of alloy with x=5 is larger than the others. With the increasing of x value, capacity retentions of the composite hydrogen storage alloys rise from 66.21% while x=0 to 82.04% while x=10, but the capacity retention of the composite alloy with 30% Mg2Ni declines because of its decreasing axial ratio. More over, the composite alloy with 5% Mg2Ni shows the best cycle stability and higher discharge capacity, and it is an appropriate candidate for battery materials.

Stabilities Analysis of Electromechanical Nonlinear Vibration of Electric Machine

An electromechanical nonlinear model of rotor system of electric machine is built.Respondance curves in parameter excited nonlinear vibration of this system caused by electromagnetic forces are investigated.Further more,the analysis reveals the effects of various electromagnetic and mechanical parameters on resonances, and some valuable results are obtained.The analytical result of this paper provides electric machine with the condition of 1/2 subharmonic resonance under the electromechanical electromagnetic forces.Electromagnetic forces apparently affect the stability zone, and both linear term and nonlinear term can excite parametric resonance.The revealed dynamic phenomena provide some new theories and active methods for the fault recognition of electric machine and the defination of stability range,and the theoretical bases for qualitatively controlling the stable operating state of rotors.

Small amplitude approximation and stabilities for dislocation motion in a superlattice

Starting from the traveling wave solution, in small amplitude approximation, the Sine–Gordon equation can be re- duced to a generalized Duffing equation to describe the dislocation motion in a superlattice, and the phase plane properties of the system phase plane are described in the absence of an applied field. The stabilities are also discussed in the presence of an applied field. It is pointed out that the separatrix orbit describing the dislocation motion as the kink wave may transfer the energy along the dislocation line, keep its form unchanged, and reveal the soliton wave properties of the dislocation motion. It is stressed that the dislocation motion process is the energy transfer and release process, and the system is stable when its energy is minimum.

THEORETICAL STUDY ON THE EXCITED STATES AND STABILITIES OF B_3, B_3^- AND B_3^+

The geometries and vibrational frequencies of the ground and low-lying excited states for B_3, B_3^- and B_3^+ are determined with the energy gradient method using the polarized double-zeta(6-31G*) basis set. The stabilities for the states of B_3,B_3^- and B_3^+ have been investigated based on the vibrational analysis. The correlation energy obtained for each state is considered with the configuration interaction (CISD+Q) technique. B_3 and B_3^+ have stable equilateral triangle geometry, while B_3^- has stable equilateral triangle, isosceles triangle and linear geometries. The Jahn-Teller distortion for a ~3E' state of B_3^- in D_(3h) symmetry is also discussed.

Different Thermal Stabilities of Cation Point Defects in LaAlO_3 Bulk and Films

Using the first-principles method, we investigate the thermal stability of cation point defects in LaAlO3 bulk and films. The calculated densities of states indicate that cation vacancies and antisites act as acceptors. The formation energies show that cation vacancies are energetically favorable in bulk LaAIO3 under O-rich conditions, while the AILa antisites are stable in reducing atmosphere. However, the same behavior does not appear in the case of LaAlO3 films. For LaO-terminated LaAlOa fihns, La or AI vacancies remain energetically favorable under O-rich and O-deficient conditions. For an AlO2-terminated surface, under O-rich condition the La interstitial atom is repelled from the outmost layer after optimization, which releases more stress leading to the decrease of total energy of the system. An AI interstitial atom has a smaller radius so that it can stay in distorted films and becomes more stable under O-deficient conditions, and the Al interstitial atoms can be another possible carrier source contribution to the conductivity of n-type interface under an ultrahigh vacuum. La and Al antisites have similar formation energy regardless of oxygen pressure. The results would be helpful to understand the defect structures of LaAlOa-related materials.

Thermal and hydrothermal stabilities of the alkali-treated HZSM-5 zeolites

HZSM-5 zeolites with the micro-mesopore hierarchical porosity have been prepared by the post-synthesis of alkali-treatment, and their thermal and hydrothermal stabilities were studied using DTA, XRD, and NH3-TPD characterization techniques. Compared to the unmodified zeolite, the thermal and hydrothermal stabilities of the alkali-treated ZSM-5 zeolites were slightly deteriorated because of the introduction of mesopores caused by the desilication. Nevertheless, the alkali-treated zeolite framework could be maintained until the temperature increased to 1175 ℃.

Study on stabilities and electrochemical behavior of V(V) electrolyte with acid additives for vanadium redox flow battery

Several acid compounds have been employed as additives of the V(V) electrolyte for vanadium redox flow battery(VRB) to improve its stability and electrochemical activity. Stability of the V(V) electrolyte with and without additives was investigated with ex-situ heating/cooling treatment at a wide temperature range of-5 ?C to 60 ?C. It was observed that methanesulfonic acid, boric acid, hydrochloric acid, trifluoroacetic acid,polyacrylic acid, oxalic acid, methacrylic acid and phosphotungstic acid could improve the stability of the V(V) electrolyte at a certain range of temperature. Their electrochemical behaviors in the V(V) electrolyte were further studied by cyclic voltammetry(CV), steady state polarization and electrochemical impedance spectroscopy(EIS). The results showed that the electrochemical activity, including the reversibility of electrode reaction, the diffusivity of V(V) species, the polarization resistance and the flexibility of charge transfer for the V(V) electrolyte with these additives were all improved compared with the pristine solution.

SECOND PHASES OF RAPIDLY SOLIDIFIED AlFeCrZrVSi ALLOY AND THEIR THERMAL STABILITIES

The rapidly solidified powder of AlFeCrZrVSi aluminum alloy was prepared using multistage atomization and consolidated by hotextrusion, the evolution of microstructure of the extruded materials during thermal exposure was studied with optical microscope, Xray diffraction and transmission electron microscope(TEM). The results show that the majority of dispersions present in the asextruded alloy are metastable Al12(Fe, Cr, V)3Si, which has excellent thermaldynamical stability and coarsening resistance; the coarsening ratecontrolling process of the Al12(Fe, Cr, V)3Si phase is considered to be diffusion of Fe atom along grain boundaries instead of bulk diffusion of Fe atom.

Colour stabilities of three types of orthodontic clear aligners exposed to staining agents

The aim of this study was to evaluate and compare the colour stabilities of three types of orthodontic clear aligners exposed to staining agents in vitro. Sixty clear orthodontic aligners produced by three manufacturers （Invisalign, Angelalign, and Smartee） were immersed in three staining solutions （coffee, black tea, and red wine） and one control solution （distilled water）. After 12-h and 7-day immersions, the aligners were washed in an ultrasonic cleaner and measured with a colourimeter. The colour changes （△E＊） were calculated on the basis of the Commission Internationale de I＇Eclairage L＊a＊b＊ colour system （CIE L＊a＊b＊）, and the results were then converted into National Bureau of Standards （NBS） units. Fourier transformation infrared （FT-IR） spectroscopy and scanning electron microscopy （SEM） were conducted to observe the molecular and morphologic alterations to the aligner surfaces, respectively. The three types of aligners exhibited slight colour changes after 12 h of staining, with the exception of the Invisalign aligners stained with coffee. The Invisalign aligners exhibited significantly higher AE＊ values （ranging from 0.30 to 27.81） than those of the Angelalign and Smartee aligners （AE＊ values ranging from 0.33 to 1.89 and 0.32 to 1.61, respectively, P〈O.05）. IFT-IR analysis confirmed that the polymer-based structure of aligners did not exhibit significant chemical differences before and after the immersions. The SEM results revealed different surface alterations to the three types of aligner materials after the 7-day staining. The three types of aesthetic orthodontic appliances exhibited colour stability after the 12-h immersion, with the exception of the Invisalign aligners stained by coffee. The Invisalign aligners were more prone than the Angelalign and Smartee aligners to pigmentation. Aligner materials may be improved by considering aesthetic colour stability properties.

Lattice stabilities, mechanical and thermodynamic properties of Al_3Tm and Al_3Lu intermetallics under high pressure from first-principles calculations

The effects of high pressure on lattice stability, mechanical and thermodynamic properties of L1_2 structure Al_3Tm and Al_3Lu are studied by first-principles calculations within the VASP code. The phonon dispersion curves and density of phonon states are calculated by using the PHONONPY code. Our results agree well with the available experimental and theoretical values. The vibrational properties indicate that Al_3Tm and A_3Lu keep their dynamical stabilities in L1_2 structure up to 100 GPa. The elastic properties and Debye temperatures for Al_3Tm and Al_3 Lu increase with the increase of pressure. The mechanical anisotropic properties are discussed by using anisotropic indices AG, AU, AZ, and the threedimensional（3D） curved surface of Young＇s modulus. The calculated results show that Al_3Tm and Al_3Lu are both isotropic at 0 GPa and anisotropic under high pressure. In the present work, the sound velocities in different directions for Al_3Tm and Al_3Lu are also predicted under high pressure. We also calculate the thermodynamic properties and provide the relationships between thermal parameters and temperature/pressure. These results can provide theoretical support for further experimental work and industrial applications.

Experimental study on the effects of drying methods on the stabilities of lignite

The drying processes are always applied prior to the transportation or utilization of lignite, and result in notable changes in the stabilities of lignite. In this paper, the study on the effects of nitrogen and MTE drying process on the physico-chemical properties and stabilities of Zhaotung lignite was carried out. The briquettes produced by MTE drying in this study were 150 mm in dimension, and so had a much larger particle size than nitrogen- dried samples. Nitrogen adsorption, mercury intrusion porosimetry and scanning electron microscopy all suggested that drying was accompanied by the transformation of larger pores into smaller ones. Compared to nitrogen drying, the pore structures could be stabilized by the MTE process. The soluble salts were removed during MTE drying which resulted in the decrease in ash and the concentrations of some of the major metals. The removal of water enhanced the hydrophilicity of nitrogen dried samples, but did not affect the hydrophilicity of MTE dried samples. The moisture holding capacity of MTE dried samples reduced faster than nitrogen dried samples with the decrease of residual moisture content. The moisture readsorption processes of MTE dried sam- ples were strongly inhibited due to the much larger particle size of sample produced by MTE drying than nitrogen drying. The susceptibility to spontaneous combustion, indicated by cross point temperature and self-heating tests, of nitrogen and MTE dried samples increased with the decrease of residual moisture content. The MTE dried samples are more liable to spontaneous combustion than nitrogen dried samples with the same residual moisture and particle size. However, the larger particle size of the MTE product made it more stable with respect to spontaneous combustion and also moisture readsorption.

Effects of Cr_2O_3 doping on the electrical properties and the temperature stabilities of PZT binary piezoelectric ceramics

The ceramics with Pb1.04Zr0.52Ti0.48O3 ＋ z wt.% Cr2O3 were prepared using the traditional technique. The effects of Cr2O3 doping on the phase structure, the microstructure, and the electrical properties of ceramics were investigated. Meanwhile, the temperature stabilities of the resonant frequency （fx） were studied. The results showed that the △fr/fr,25℃ decreased with the addition of 0.2 wt.% - 0.8 wt.% Cr2O3 as compared with the undoped samples. The minimum value （-0.182%） of △fr/fr,25℃ was obtained for z = 0.6 wt.% Cr2O3 samples that sintered at 1260℃. The values of ε^τ33/ε0 = 1650, tanδ = 0.006, d33 = 328 pC/N, Kp = 0.63, Qm = 2300 were obtained when Cr2O3 was 0.6 wt.%, which exhibited more excellent piezoelectric properties than other compositions such as those with z = 0.2 wt.%, 0.4 wt.%, and 0.8 wt.%, but had a similar value as compared with the tmdoped samples. When the Cr2O3 additive increased, the Curie temperature moved toward low temperature and the changes of resonant frequency changed from positive to negative with increasing temperature.

Starch Modifications to Improve the Paste Stabilities Both in Phase and Viscosity for Warp Sizing

An attempt has been made to improve the paste stabilities both in viscosity of a hot starch paste and in phase of a starch-polyvinyl alcohol blend paste for warp sizing. The phase stability was evaluated in terms of the initial demixing time, and the volume percentage of polyvinyl alcohol separated. It was found that starch cross-linking is harmful to the phase stability of a starch-polyvinyl alcohol blend paste no matter what a type of polyvinyl alcohol is used, although the cross-linking is an effective technique for stabilizing the viscosity of a hot starch paste. The separation rate and extent all increase with the increase in the cross-linking degree of starch. However, this defect can be eliminated through introducing quaternary ammonium groups into crosslinked starch molecules. Evident effect can be achieved when the degree of substitution is as less as 0.021. Generally, increase in the DS reduces the separation rate and extent, and thereby raising the phase stability. Moreover, the effects of both starch content and PVA type on the separation are also considered. Cationization after starch cross-linking shows improved stabilities both in viscosity and phase.

Structural Stabilities and Electronic Structures of Ga Atomic Chains

The structural stabilities and electronic structures of Ga atomic chains are studied by the first-principles plane wave pseudopotential method based on the density functional theory. The present calculations show that gallium can form planar chains in linear-, zigzag- and ladder-form one-dimensional structures. The most stable one among the studied structures is the zigzag chain with a unit cell rather close to equilateral triangles with four nearest neighbors, and all the other structures are metastable. The relative structural stability, the energy bands and the charge densities are discussed based on the ab initio calculations and the Jahn-Teller effect.

Relations Between Stabilities and Structures of Closo Borane Dianions

An effective method to investigate the stabilities of a series of new closo-BnHn2- （n = 12, 14, 16, 18, 20, 22, 24, 30） was put forward with the aid of G96PW91/SHC calculations. Stabilities are related to the relative stabilized energies （RSE） and the 2e3c bound geometries of closo-BnHn2-. The structures in which a boron atom connects to four atoms up to seven are stable and appear in many borides because of the lower relative stabilized energy. In geometries, both triangular and quadrangular faces are in favor of forming the structures of closo-BnHn2-. The energies of optimized geometries support the existence of these new compounds. By employing both RSE and AE per boron atom in cage, the stabilities were studied to predict the probabilities of unknown clusters in existence. The electron-deficient clusters can be understood that the positive holes should be disperse to every triangular face and lead to share the holes, wherever there are not enough electrons to occupy them. The negative charges which anions carry distribute to 2e3c bonds to increase the stabilities.

Comparative Study on Thermodynamic Properties and Stabilities of Polychloro-phenazines and Polychlorinated Dibenzo-p-dioxin

The thermodynamic properties and molecular volumes （Vm） of 76 polychlorophenazines （PCPZs） have been calculated at the B3LYP/6-31G^＊ level by using density functional theory. The isodesmic reactions were designed to calculate standard enthalpy of formation （△fH^θ） and standard free energy of formation （△fG^θ） of PCPZ congeners. According to the relative magnitude of their △fG^θ, the order of relative stability of PCPZ congeners was theoretically proposed. Comparing the results with those of polychlorinated dibenzo-p-dioxin （PCDD） isomers, it was found that S^θ, △fH^θ, △fG^θ, Vm and the order of relative stability of PCPZ congeners were quite similar to those of PCDDs.

Syntheses,Crystal Structures and Thermal Stabilities of Two New Mixed Ligated Coordination Polymers with Rigid Dicarboxylate and Flexile N-donor Ligands

Two new coordination polymers,[Co（BIPA）（bpp）]（1） and [Zn（BIPA）（bpp）（H2O）]（2）（H2BIPA = 5-bromoisophthalic acid,bpp = 1,3-di（4-pyridyl）propane） have been synthesized via hydrothermal reactions.The two compounds were characterized by elemental analysis,IR spectra,TG analysis and single-crystal X-ray determination.Compound 1 crystallizes in triclinic,space group P1 with a = 9.0316（13）,b = 10.1179（14）,c = 11.8884（17） ,α = 68.022（2）,β = 84.749（2）,γ = 77.791（2）°,V = 984.5（2） 3,Z = 2,C21H17BrN2O4Co,Mr = 500.21,Dc = 1.687 g.cm-3,μ = 2.932 mm-1,S = 0.981,F（000） = 502,R = 0.0440 and wR = 0.1357 for 3773 observed reflections with I 2σ（I）.Compound 2 crystallizes in the monoclinic system,space group P21/c with a = 7.8466（10）,b = 27.483（4）,c = 9.6583（13） ,β = 96.663（3）°,V = 2068.8（5） 3,Z = 4,C21H19BrN2O5Zn,Mr = 524.66,Dc = 1.685 g.cm-3,μ = 3.155 mm-1,S = 0.969,F（000） = 1056,R = 0.0441 and wR = 0.0517 for 4058 observed reflections with I 2σ（I）.The two compounds are constructed from the BIPA2-and bpp ligands but they exhibit different kinds of one-dimensional chain structures.In 1,the chains are composed of the Co（Ⅱ） ions and BIPA2-ligands,and the chains are further extended into a 2D framework structure by π...π interactions of the benzene rings from the BIPA2-ligands between the adjacent chains.In 2,the chains are made up of Zn（Ⅱ） ions and BIPA2-ligands through another fashion,and the chains are further linked via hydrogen bonding interactions to yield a two-dimensional supramolecular layer structure.Furthermore,the bpp ligand features two kinds of different coordination modes in the two compounds.

Cycle Stabilities of La_(0.7)Mg_(0.3)Ni_(2.55-x)Co_(0.45)M_x (M=Fe, Cu, Al;x=0, 0.1) Electrode Alloys Prepared by Casting and Rapid Quenching

La-Mg-Ni system (PuNi3-type) hydrogen storage alloys La0.7Mg0.3Ni2.55-xCo0.45Mx (M=Fe, Cu, Al; x=0, 0.1) were prepared by casting and rapid quenching. Aiming to improve the cycle stabilities of the alloys, Ni in the alloy was partly substituted by Fe, Cu and Al. The effects of the substitution of Fe, Cu and Al for Ni and the rapid quenching on the microstructures and electrochemical properties of the alloys were investigated in detail. The results obtained by XRD, SEM and TEM indicate that the element substitution has no influence on the phase compositions of the alloys, but it changes the phase abundances of the alloys. Particularly, the substitution of Al and Cu obviously increases the amount of the LaNi2 phase. The substitution of Al and Fe leads to a great refinement of the as-quenched alloy′s grains. The substitution of Al strongly restrains the formation of the amorphous in the as-quenched alloy, but the substitution of Fe and Cu is quite helpful for the formation of an amorphous phase. The effects of the substitution of Fe, Cu and Al on the cycle stabilities of the as-cast and quenched alloys are different. The positive impact of the substitution elements on the cycle stabilities of the as-cast alloys is ranked in proper order Al>Fe>Cu, and for as-quenched alloys, the order is Fe>Al>Cu. Rapid quenching engenders an unconscious influence on the phase composition, but it markedly enhances the cycle stabilities of the alloys.

Theoretical Studies on Stabilities of C_(26)BN Isomers

The possible stable structures of substituted fullerene C26BN formed on the initial C28 cage with Td symmetry have been systematically studied on UHF/3-21g level with constrained symmetry(Cs or C1), the charge and multiplicity of all the isomers are zero and five, respectively. The geometry optimization and the vibrational frequencies analysis were performed on the same level with constrained symmetry(Cs or C1). The results show that the most stable isomer of C26BN is formed by boron and nitrogen atoms doping at 5,2-sites.