First-principles study on the doping effects of Al in α-MnO2

In this paper, first-principles calculations have been implemented to study the structural relaxation, formation energies and electronic structure of Al doped α-MnO₂. Both Al insertion and Al substitution reactions in the α-MnO₂ were considered. Calculated formation energies indicate that Mn atom is easier to be displaced by Al atom under the O-rich growth condition compared with Al insertion reaction. Besides, it can be found that Al doping can afford acceptor impurity level which can accommodate electrons, thus contributing to the improvement of conductivity of α-MnO₂. The conductivity of α-MnO₂ is gradually improved with the increasing doping concentration of Al, and Al_0.0417Mn_0.9583O₂ exhibits the best conductivity. Lastly, the electronic structure of Al_0.0417Mn_0.9583O₂ was further investigated by analysis of total charge density and Bader charge. It is clear that Al doping can afford more electrons for α-MnO₂, which also contributes to improvement of its conductivity.     

Theoretical study of the trapping efficiency of an optical tweezers array system

Optical tweezers have been a valuable research tool since their invention in the 1980s. One of the most important developments in optical tweezers in recent years is the creation of two-dimensional arrays of optical traps. In this paper, a method based on interference is discussed to form gradient laser fields, which may cause the spatial modulation of particle concentration. The parameters related to the optical tweezers array are discussed in detail and simulated by the Matlab software to show the influence of important parameters on the distribution of particle concentration. The spatial redistribution of particles in a laser interference field can also be predicted according to the theoretical analysis.     

Experimental investigation on the improvement of SBS characteristics by purifying the mediums

The influence of optical breakdown on stimulated Brillouin scattering (SBS) process is investigated with purified CCl4, acetone, and CS2 mediums which are obtained through 0.22-μm pore-size filter. Experiments are conducted with a Nd:YAG Q-switched laser system. The optical breakdown threshold, the reflectivity and the stability of SBS in both purified and unpurified mediums are determined and compared. The improvement of optical breakdown threshold is observed more or less in all purified mediums. In the condition that optical breakdown does not occur after the medium purified, the energy reflectivity and the stability of SBS both show improvement. Therefore, the characteristics of SBS can be improved by purifying the mediums to obtain higher optical breakdown threshold which reduces the influence of optical breakdown on SBS process.     

Rechargeability improvement of δ-type chemical manganese dioxide with the co-doping of Bi and Ni in alkaline electrolyte

δ-MnO₂ with the doping of Ni and Bi was prepared through a simple chemical precipitation/oxidation method. Its structure was confirmed by the X-ray diffraction tests. The results of cyclic voltammetry and galvanostatic charge–discharge tests showed that both the doping of Bi and Ni benefited the electrochemical activity of the MnO₂ electrode. Compared to the un-doped electrode, the Bi-doped one showed larger discharge capacity and the Ni-doped one showed higher discharge potential and better cycleability. With the co-doping of 5 wt% Bi and 10 wt% Ni, the discharge capacity of the MnO₂ electrode reached 252 mA h g^?1 at a 0.2C rate and 116 mA h g^?1 at a 1C rate, respectively. Its capacity remained in 105 mA h g^?1 after 50 cycles at a 1C rate, but the capacity of a commercial electrolytic MnO₂ electrode was only 37 mA h g^?1.     

Theoretical and experimental study of the intensity distribution in biological tissues

Based on the diffusion approximate theory （DA）, a theoretical model about the distribution of the intensity of a narrow collimation beam illuminating on a semi-lnfinite biological tissue is developed. In order to verify the correctness of the model, a novel method of measuring the distributions of the intensity of light in Intralipid-10% suspension at 650 nm is presented and ts of the distributions of the distance-dependent intensity of scattering light in different directions are made. The investigations show that the results from our diffusion model are in good agreement with the experimental results beyond and in the areas around the light source, and the distance-dependent intensity in the incident direction attenuates approximately in the exponential form. Furthermore, our theoretic results indicate the anisotropic characteristics of the intensity in different directions of scattering light inside the biological tissue.     

Theoretical study on the reaction of CH3CHCl + NO2

The detailed reaction mechanism of 1-chloroethyl radical with NO₂ is investigated theoretically. The results show that the title reaction is more favourable on the singlet potential energy surface than on the triplet one. For the singlet PES of CH₃CHCl?+?NO₂, it is shown that the CH₃CHCl radical can react with NO₂ to barrierlessly generate adduct a (H₃CHClCNO₂), b₁ (H₃CHClCONO-trans), and b₂ (H₃CHClCONO-cis), respectively. A total of six energetically reaction pathways and ten products are found. However, the most competitive path way is P₁ (CH₃CHO?+?ClNO), which can further dissociate to give P₆ (CH₃CHO?+?Cl?+?NO) and P₂ (CH₃CClO?+?HNO). The present results can lead to a deep understanding of the mechanism of the title reaction and may be helpful for understanding the halogenated ethyl chemistry.     

Theoretical study on the laser gain of a multi-stage dye laser amplifier

Theoretical studies on laser gain of a multi-stage dye laser amplifier are presented in this paper. The resultsshow that the influences of amplified spontaneous emission(ASE)and nonlinear absorption of excited-state on the gain are different for different input laser energies and gains. A threshold input intensityexists for a specific system. If the imput intensity is higher than the threshold, the nonlinear absorptionof excited-state will be the main cause for gain decrease. Otherwise, the ASE is the main cause. A newscheme is proposed to calculate the gain of the amplifier by the comparison of the input intensity with theeffective saturation intensity and the choice of the calculation gain method.     

Theoretical study on controlling nonlinear behaviors of a coupled-cavity VCSEL by external optical injection

A master-slave configuration used to control the nonlinear behaviors arising in a vertical cavity surface emitting laser (VCSEL) with strong external optical feedback is established. In terms of bifurcation diagram, time and frequency domain, the influence of the continuous optical injection from the master VCSEL on the nonlinear characteristics of the slave is investigated theoretically. For relatively weak injection, the slave still keeps its intrinsic nonlinear state. With increasing the injection strength, these nonlinear behaviors evolve to periodic fluctuation, and at last are replaced by the steady-state (e.g. the critical injection parameter for steady-state is 1.2 when external cavity's reflectivity and length are 4% and 4 cm, respectively). During this evolution the bifurcation-contraction phenomena are also observed.     

Influence of impurity elements on the nucleation and growth of Si in high purity melt-spun Al–Si-based alloys

The nucleation and growth of Si has been investigated by TEM in a series of high purity melt spun Al–5Si (wt%)-based alloys with a trace addition of Fe and Sr. In the as-melt-spun condition, some twinned Si particles were found to form directly from the liquid along the grain boundary. The addition of Sr into Al–5Si-based alloys promotes the twinning of Si particles on the grain boundary and the formation of Si precipitates in the α-Al matrix. The majority of plate-shaped and truncated pyramid-shaped Si precipitates were also found to nucleate and grow along {111}_α-Al planes from supersaturated solid solution in the α-Al matrix. In contrast, controlled slow cooling decreased the amount of Si precipitates, while the size of the Si precipitates increased. The orientation relationship between these Si precipitates and the α-Al matrix still remained cube to cube. The β-Al₅FeSi intermetallic was also observed, depending on subsequent controlled cooling.     

Theoretical study of the effect of temperature differential and ionizing radiation on the current–voltage characteristics of HEM transistors

Requirements to the modeling of the effects of temperature differential and ionizing radiation on the current–voltage characteristics of high electron mobility transistors (HEMTs) were formulated. The results of modeling of the effects of temperature differential on the current–voltage characteristics of HEMTs were described. The results of analysis of the effects of ionizing radiation on the current–voltage characteristics of HEMTs were given. The results of modeling of the effects of ionizing radiation on the current–voltage characteristics of HEMTs were presented.     

Effect of Al–Cr doping on the structural,magnetic and dielectric properties of strontium hexaferrite nanomaterials

Nanosized strontium hexaferrite doped with a binary mixture of Al–Cr at the iron site is synthesized by the chemical co-precipitation method. The hexagonal phase and the nominal composition of the synthesized nanomaterials are confirmed by X-ray diffraction and energy dispersive X-ray fluorescence analyses. The crystallite size is found in the range of 14–30 nm, which is small enough to obtain a suitable signal-to-noise ratio in high density recording media. The average grain size of the material is found in the range of 40–85 nm as determined by scanning electron microscopy. The magnetic properties, such as saturation magnetization, remanence and coercivity, are calculated from hysteresis loop measurement, and the value of the magnetic moment is also calculated from the saturation magnetization data. All the magnetic properties are found to decrease with the increase in Al–Cr content, which is due to the occupation of the doped cations at the octahedral sites (12k and 2a) having spin of electrons in upward direction. The variation in the dielectric constant and dielectric loss factor with frequency is discussed on the basis of Wagner and Koop’s theory. It is found that the dielectric constant decreases with the increase in Al–Cr content, which suggests that the doped nanomaterials are suitable for applications in microwave devices.     

Can efficiency of the photosensitizer be predicted by its photostability in solution?

We have investigated a possible correlation between the photostability and photodynamic efficacy for different photosensitizers; hematoporphyrin derivatives and chlorines. To perform such analysis, we combined the depth of necrosis (d _nec) measurement, expressed by the light threshold dose and a photodegradation parameter, measured from investigation of photosensitizer degradation in solution. The d _nec analysis allows us to determine the light threshold dose and compare its value with the existent results in the literature. The use of simple models to understand basic features of Photodynamic Therapy (PDT) may contribute to the solid establishment of dosimetry in PDT, enhancing its use in the clinical management of cancers and others lesions. Using hematoporphyrin derivatives and chlorines photosensitizers we investigated their properties related to the photodegradation in solution and the light threshold dose (D _th) in rat livers.     

Theoretical study of the fine-structure coupling constants in the 2p 3Π u state of H2

The one and two-electron fine-structure constants for the 2p ³Π _u state of the H₂ molecule have been calculated using all-integral, ab initio methods for a variety of molecular wavefunctions. The results have been averaged over the first three vibrational states and are compared with previous calculations and with experiment.     

Effects of ultrasound frequency and acoustic amplitude on the size of sonochemically active bubbles – Theoretical study

Numerical simulation of chemical reactions inside an isolated spherical bubble of oxygen has been performed for various ambient bubble radii at different frequencies and acoustic amplitudes to study the effects of these two parameters on the range of ambient radius for an active bubble in sonochemical reactions. The employed model combines the dynamic of bubble collapse with the chemical kinetics of single cavitation bubble. Results from this model were compared with some experimental results presented in the literature and good apparent trends between them were observed. The numerical calculations of this study showed that there always exists an optimal ambient bubble radius at which the production of oxidizing species at the end of the bubble collapse attained their upper limit. It was shown that the range of ambient radius for an active bubble increased with increasing acoustic amplitude and decreased with increasing ultrasound frequency. The optimal ambient radius decreased with increasing frequency. Analysis of curves showing optimal ambient radius versus acoustic amplitude for different ultrasonic frequencies indicated that for 200 and 300 kHz, the optimal ambient radius increased linearly with increasing acoustic amplitude up to 3 atm. However, slight minima of optimal radius were observed for the curves obtained at 500 and 1000 kHz.     

HRTEM study of the effect of deformation on the early precipitation behaviour in an AA6060 Al–Mg–Si alloy

The effect of 10% pre-ageing deformation on the early precipitation behaviour in an AA6060 Al–Mg–Si alloy aged 10?min at 190°C was investigated by high-resolution transmission electron microscopy (HRTEM) in ?100?Al projections. The precipitate nucleation was heterogeneous since all precipitates were found to grow on dislocation lines. The pre-ageing deformation suppresses growth of Gunier–Preston zones and β″ phase. The resulting precipitates are still largely coherent with the aluminium matrix. They appear with two main morphologies; one consists of independent, small cross-sections arising from needles with disordered β′ and B′ structures. The other morphology is a much more continuous decoration where precipitates have elongated and conjoined cross-sections and where a particular precipitate phase could not be determined. All precipitates in this work were found to contain a common near-hexagonal sub-cell (SC) with projected bases a?=?b?≈?0.4?nm. This strongly indicates that they are built over the same Si network, which recently has been demonstrated to exist in all precipitates in the Al–Mg–Si(–Cu) system. For the discrete morphology type the network has one hexagonal base vector parallel to or very near a ?510?Al direction. For the continuous type, one base vector falls along a ?100?Al direction. This orientation of the network is different from previous studies of ternary Al–Mg–Si alloys and must be a direct consequence of the deformation.     

Effect of annealing temperature on coercivity of Nd–Fe–B magnets with TbFeAl doping by process of hot-pressing

The Nd–Fe–B magnets are pre-sintered and then processed with hot-pressing, and the resulting magnets are called the hot-pressed pretreated(HPP) magnets. The coercivity of the HPP magnets increases as the annealed temperature increases.When the annealing temperature is 900℃, the coercivity of the magnet is only 17.6 kOe(1Oe = 79.5775 A·m~(-1)), but when the annealing temperature rises up to 1060℃, the coercivity of the magnet reaches 23.53 k Oe, which is remarkably increased by 33.7%. The microstructure analysis indicates that the grain surface of the HPP magnet becomes smoother as the annealed temperature increases. The microstructure factor α is changed according to the intrinsic coercivity model formula. The α of the magnet at 900℃ is only 0.578, but it is 0.825 at 1060℃. Microstructural optimization is due mainly to the increase of coercivity of the HPP magnet.