RELATIONSHIPS BETWEEN X—H STRETCHING OVERTONE FREQUENCIES AND BOND LENGTHS/BOND ANGLES

A relationship between the X-H (X = N, O, C, and so on) equilibrium bond length in a Morse oscillator and the X-H stretching overtone frequency shifts is obtained theoretically. We use the equation to discuss the empirical linear relationships that have been proposed for heterocyclics, alkanes and fluorinated benzenes. On the other hand, a unified relationship between the X-H bond angles and the experimental quantities (ω(?) and the coupling strength λ) is also presented for XH2, XH, and XH4 molecules or molecular fragments. Calculations of X-H bond angles for a number of molecules show that the results from our equations are in excellent agreement with the experimental values. Also we can extract the information of relative magnitude of bond coupling force field.     

Enhanced spontaneous emission factor for microcavity lasers

The microcavity and the influence of nonradiative recombination can control spontaneous emission. An analytic resolution of rate equation is studied for microcavity lasers. The relationship between output prop- erties and structural parameters of multi-quantum wells (MQWs) is obtained. One of the most important consequences of the incrcased spontaneous emission factor is the reduction of laser threshold. It is found that the characteristic curve of a "thresholdless" laser is strongly nonradiative depopulation-dependent. The light output is increased by the enhanced well number and the reduced width. In particular, there is an optimal well number corresponding to the lowest threshold current density for MQW structure in the microcavity lasers.     

Relationship between the 2-body Parameters of the Biswas-Hamann and the Bauer-Maysenholder-Seeger Potential Functions

A theoretical relation between the Bauer-Maysenholder-Seeger (BMS) and the Biswas-Hamann (BH) potential function has been developed herein for the case of 2-body interaction. By equating derivatives of these two potential functions for the 2-body part, a loose form of BMS is expressed in terms of BH parameters with a scaling factor. The validity of the developed parametric relationships has been graphically demonstrated, and the suitability discussed with reference to the extent and direction of bond distortion.     

A general 3-D nonlinear magnetostrictive constitutive model for soft ferromagnetic materials

In this paper, a new general nonlinear magnetostrictive constitutive model is proposed for soft ferromagnetic materials, and it can predict magnetostrictive strain and magnetization curves under various pre-stresses. From the viewpoint of magnetic domain, it is based on the important physical fact that a nonlinear part of the elastic strain produced by magnetic domain wall motion under a pre-stress is responsible for the change of the maximum magnetostrictive strain in accordance with the pre-stress. Then the reduction of magnetostrictive strain from the maximum is caused by the domain rotation. Meanwhile, the magnetization under various pre-stresses in this model is introduced by magnetostrictive effect under the same pre-stress. A simplified 3-D model is put forward by means of linearizing the nonlinear function, i.e. the nonlinear part of the elastic strain produced by domain wall motion, and by using the quartic of magnetization to describe domain rotation. Besides, for the convenience of engineering applications, two-dimensional (plate or film) and one-dimensional (rod) models are also given for isotropic materials and their application ranges are discussed too. In comparison with the experimental data of Kuruzar and Jiles, it is found that this model can predict magnetostrictive strain and magnetization curves under various pre-stresses. The numerical simulation further illustrates that the new model can effectively describe the effects of the pre-stress or residual stress on the magnetization and magnetostrictive strain curves. Additionally, this model can be degenerated to the existing magnetostrictive constitutive model for giant magnetostrictive materials (GMM), i.e. a special soft ferromagnetic material.     

Understanding periodically twinned structure in nano-wires

Using first-principles calculations we have investigated the high stability of twinned nano-wires, which explains why the stacking faults always appear. Furthermore, we present a growth model to describe the formation mechanism of the stacking faults in the compound nano-wire with zinc-blende structure (e.g. SiC). And the model is confirmed by the numerical calculation based on the point charge approximation.     

Orientation relationship in Eurofer martensitic steels

Both TEM and SEM/EBSD orientation measurements are carried out on a Eurofer97 martensitic steel. The influence of the prior austenitic grain size is studied using dedicated heat treatments. The intra laths misorientation is estimated by TEM. SEM/EBSD orientation mapping enable to study the actual orientation relationship (OR) between the parent austenitic phase and the martensitic phase. Neither the Nishiyama–Wasserman nor the Kurdjumov–Sachs OR is able to account for both the misorientation angle distributions, the pole figure and the misorientation axes measured. The mixed OR recently proposed by Gourgues et al. (Electron backscattering diffraction study of acicular ferrite, bainite, and martensite steel microstructures, Mater. Sci. Tech. 16 (2000), pp. 26–40.) and Sonderegger et al. (Martensite laths in creep resistant martensitic 9–12%Cr steels – Calculation and measurement of misorientations, Mater. Characterization (2006), in Press.) seems to be able to account for most of these results. Based on this OR, a new angular criterion is proposed to detect blocks of laths.     

Effect of structure and concentration of polymer, metal ion and pH of the medium on the fluorescence characteristics of hyperbranched polyamines

A series of hyperbranched polyamines have been prepared by the reported method. All these polyamines exhibit fluorescence at about 350-650 nm with maximum intensity at about 450 nm. The study shows that the fluorescence intensity and the range of wavelength of fluorescence are strongly influenced by the structure of the hyperbranched polyamines. The effect of concentration of the polymer, pH of the medium and metal ion has also been investigated on the fluorescence characteristics of sulfone containing hyperbranched polyamine (Ps), as it shows the best result among the studied polymers. The results show that the intensity of fluorescence increases with the decrease of concentration (5-0.1 g/L in N,N′-dimethyl sulfoxide) of polymer and with the increase of pH (3.1-11.6) of the medium. The quenching of fluorescence increases with the increase of concentration of Cu²⁺ ions (0.01-0.04%). The hyperbranched polyamine (Ps) has also been end capped with benzoyl chloride and 4-hydroxybenzaldehyde to study the influence of end groups. The results showed that the structure of end capped compounds has prominent role to influence fluorescence characteristics of this hyperbranched polyamine.     

Pressure-induced emission in 0D metal halide(EATMP)SbBr5 by regulating exciton-phonon coupling

Zero-dimensional(0D)hybrid metal halides are considered as promising light-emitting materials due to their unique broadband emission from self-trapped excitons(STEs).Despite substantial progress in the development of these materials,the photoluminescence quantum yields(PLQY)of hybrid Sb-Br analogs have not fully realized the ca-pabilities of these materials,necessitating a better fundamental understanding of the structure-property relation-ship.Here,we have achieved a pressure-induced emission in 0D(EATMP)SbBr5(EATMP=(2-aminoethyl)trimethylphosphanium)and the underlying mechanisms are investigated using in situ experimental characterization and first-principles calculations.The pressure-induced reduction in the overlap between the STE states and ground states(GSs)results in the suppression of phonon-assisted non-radiative decay.The photoluminescence(PL)evo-lution is systematically demonstrated to be controlled by the pressure-regulated exciton-phonon coupling,which can be quantified using Huang-Rhys factorS.Through detailed studies of the S-PLQY relation in a series of 0D hybrid antimony halides,we establish a quantitative structure-property relationship that regulating S value toward 21 leads to the optimized emission.This work not only sheds light on pressure-induced emission in 0D hybrid metal halides but also provides valuable insights into the design principles for enhancing the PLQY in this class of materials.     

A molecular mechanics study of the effect of substitution in position 1 on the conformational space of the oxytocin/vasopressin ring

Summary The effect of the substitution in position 1 on the low-energy conformations of the oxytocin/vasopressin 20-membered ring was investigated by means of molecular mechanics. Three representative substitutions were considered: -mercapto-,-dimethyl)propionic acid (Dmp), (-mercapto-,-cyclopentamethylene)propionic acid (Cpp), both forming strong antagonists, and (,-dimethyl--mercapto)propionic acid (-Dmp), forming analogs of strongly reduced biological activity, with the -mercaptopropionic (Mpa) residue taken as reference. Both ECEPP/2 (rigid valence geometry) and AMBER (flexible valence geometry) force fields were employed in the calculations. Three basic types of backbone conformations were taken into account which are distinguished by the type of -turn at residues 3 and 4: 1/III, II, and I/III, all types containing one or two intra-annular hydrogen bonds. The allowed (ring-closed) disulfide-bridge conformations were searched by an algorithm formulated in terms of scanning the disulfide-bridge torsional angle C-S-S-C. The ECEPP/2 and AMBER energies of the obtained conformations were found to be in reasonable agreement. Two of the low-energy conformers of the [Mpa¹]-compound agreed very well with the cyclic part of the two conformers found in the crystal structure of [Mpa¹]-oxytocin. An analysis of the effect of -substitution on relative energies showed that the conformations with the N-C-CH₂-CH₂ (₁) and C-CH₂-CH₂-S (₁) angles of the first residue around (–100°, 60°) and (100°, –60°) are not affected; this in most cases implies a left-handed disulfide bridge. In the case of -substitution the allowed values of ₁ are close to ± 60°. This requirement, being in contradiction to the one concerning -substitution, could explain the very low biological activity of the -substituted analogs. The conformational preferences of substituted compounds can largely be explained by the analysis of local interactions within the first residue. Based on the selection of the conformations which are low in energy for both the reference and -substituted compounds, two distinct types of possible binding conformations were proposed, the first one being similar to the crystal conformer with a left-handed disulfide bridge, the second one having a right-handed bridge, but a geometry different from that of the crystal conformer with the right-handed bridge. The first type of disulfide-bridge arrangement is equally favorable for both I/III and II types of backbone structure, while the second one is allowed only for the II type of backbone. No conformation of the I/III type has a low enough energy to be considered as a possible binding conformation for all of the active compounds studied in this work.