Mechanisms of the oxidation of defect-free surfaces of carbon nanostructures: the influence of surface curvature

This work is concerned with reaction paths in the interaction of carbon defect-free nanostructures with different surface curvatures (graphene, tubulenes, and fullerene C₆₀) with atomic and molecular oxygen. The interaction energies of atoms were calculated by the density functional theory method using the basis set of plane waves and the VASP package. The potential surface of reactions with molecular oxygen was studied by the nudged elastic band method. The energy parameters of the reaction (released energy and barrier) strongly depended on the curvature of carbon structure surfaces. The interaction of atomic oxygen in the ground state with the surface of carbon nanostructures is an exothermic reaction. The barrier to the reaction with molecular oxygen (0.5–2.5 eV) decreases as the curvature of nanostructure surfaces increases. The calculation results are in agreement with the experimental data and other ab initio calculations.     

Analysis of reliability of semiconductor emitters with different designs of cavities

We have reported on the results of analysis of the operating time of conventional laser diodes and diodes with noninjecting output sections. The reasons for shorter operating time of diodes with a single anti-reflection face of the cavity compared to diodes with two protecting coatings and emitters equipped with a fiber Bragg grating have been considered.     

Measurement of quadrupole moments of unstable nuclei during channeling and the possibility of revealing the effect of vector polarization of tensor-polarized beams of nuclei

General relations are deduced which describe the spin dynamics of beams of nuclei with the initial tensor and vector polarizations upon planar channeling in bent crystals. Our analysis demonstrates the possibility of revealing the effect of vector polarization, as predicted by Baryshevsky and Sokolsky, which occurs upon the planar channeling of a beam of nuclei with initial tensor polarization. The planar channeling of a beam of nuclei with the initial tensor and vector polarizations may be used to determine the quadrupole moments of unstable nuclei with a small lifetime of up to the order of 10^?7 s. The quadrupole moments of nuclei with a lifetime on the order of 10^?7 s cannot be measured by known techniques, including optical methods.     

遗传算法在二维声子晶体带隙优化中的应用

运用自适应遗传算法对二维声子晶体的带隙宽度进行优化设计，并与平面波展开法相结合，研究了由正方形排列的铅-环氧树脂构成的声子晶体的带隙宽度优化问题，发现自适应遗传算法可以有效地搜索到具有较宽完全声子带隙的优化单胞形式. 关键词： 声子晶体 声子带隙 遗传算法     

Model calculation of the density of states of dilute alloys

We show that the single pole dominance approximation in the theory of localized spin fluctuations gives the structure in the spectral density associated with the formation of localized magnetic moments in metals and with the Kondo effect, that is a triply peaked spectral density, in agreement with experiment.     

Dynamical scaling of the structure factor of some non-Euclidean systems

Predictions of nonlinear theories on dynamics of new phase formation have been examined for the hydration of calcium silicates with light water and heavy water. In the case of hydration with light water, reasonable agreement has been observed with dynamical scaling hypothesis with a new measure of the characteristic length. The characteristic length does not follow a power law relation with time. Hydrating mass is found to be mass fractal throughout hydration, with mass fractal dimension increasing with time. But, in the case of hydration with heavy water, no agreement has been observed with the scaling hypothesis. Hydrating mass undergoes transition from mass fractal to surface fractal and finally again to mass fractal. The qualitative features of the kinetics of hydration, as measured in small-angle scattering experiments, are strikingly different for hydration with light water and heavy water.     

Vibrations of the Crystal Lattice of Solid Solutions of Lead Zirconate-Titanate

The IR spectra of samples of solid solutions of lead zirconate-titanate with a rhombohedral and a tetragonal structures have been investigated. The frequencies of the vibrational modes of pairs or groups of atoms bound together have been determined in relation to the composition of the solid solutions. It has been established that in the case of lead zirconate-titanate with the rhombohedral structure, the modes with frequencies 150–250 and 450–600 cm^–1 are dependent on the ratio between the atoms of zirconium and titanium in the crystal lattice cell. It is shown that with increase in the content of lead titanate in solid solutions of lead zirconate-titanate with a tetragonal structure, the frequency of the ferroelectric-active mode shifts toward higher frequencies.     

Explanation of the temperature variation of Hall coefficient of doped bismuth

The Hall effect in single crystals of bismuth doped with tin and lead has been measured in the temperature range 80 to 300 K. An attempt has been made here to explain the observed variations of Hall coefficient with temperature by considering the relative variation of the free carrier concentrations with temperature in different bands in alloys of bismuth in addition to variation of other parameters. Calculations have been made to see the effect of the overlap on Hall coefficient for different values of band overlap. The experimental curves are in satisfactory agreement with the theoretical calculations.     

内爆芯部温度空间分布计算

利用空间分划的平衡辐射输运方程,结合Multi1D辐射流体程序计算了辐射驱动内爆芯部的X光发射空间分布,计算结果表明：高能X光的发射区域随X光子能量的增大而减小,低能X光的发射区域随X光子能量的减小而减小。考虑芯部中间区域和芯部边缘区域物质的不透明度,利用遗传算法计算了芯部的温度空间分布,并与模拟结果作了比较,二者的不确定度小于4%。     

Analysis of free carrier absorption measurement of electronic transport properties of silicon wafers

Sensitivity analysis of electronic transport property measurement of silicon wafers with modulated free carrier absorption (MFCA) technique and multi-parameter fitting procedure is performed. The sensitivity of the multi-parameter estimate employing the dependences of the MFCA amplitude and phase on the pump-probe-beam separation measured at several modulation frequencies covering an appropriate range is theoretically compared with that employing only the dependences of the MFCA amplitude and phase on the modulation frequency. Simulation results show that the dependences of the MFCA amplitude and phase on the pump-probe beam separation are more sensitive to the electronic transport properties of silicon wafers than the frequency dependences. The electronic transport properties of the silicon wafers determined with the two-beam separation dependence are therefore more accurate than that determined with the frequency dependence. Comparative experiments with a silicon wafer are performed and the carrier lifetime, the carrier diffusivity, and the front surface recombination velocity are determined simultaneously and unambiguously with both techniques.     

New aspects of the reactivity of tyrosinase

Tyrosinase was found to be active in the sulfoxidation of thioanisol, producing the (R)-sulfoxide with high enantiomeric excess. The activity of the enzyme with phenolic and diphenolic substrates in a mixed aqueous Hepes buffer pH 6.8-methanol-glycerol solvent was also investigated over a range of temperatures. These experiments enabled us to deduce the thermodynamic parameters associated with substrate binding to the enzyme and the activation parameters associated with the rate determining step of the enzymatic reaction.     

Estimation of the optical properties of seawater from measurements of exit radiance

An inverse analysis for simultaneous estimation of the radiation phase function, single scattering albedo and optical thickness in natural waters, from the knowledge of the exit radiance measurements, is presented. A forward and an inverse model are utilized in our analysis. The forward model uses an analytical discrete-ordinates method for solving the radiative transfer equation and the inverse model contains an algorithm for least-squares estimation that is iteratively solved for retrieving the desired optical properties. The experimental data are simulated with synthetic data corrupted with noise. The results show that the optical properties, with the exception of the optical thickness, can be recovered with high accuracy, even for data with up to 10% noise.     

The structure of the b-completion of space-time

Structured space, as a natural generalization of the manifold concept, is defined to be a topological space with a sheaf of real function algebras which are suitably localized and closed with respect to composition with smooth Euclidean functions. Vector fields, differential forms, linear connection and curvature are introduced on structured spaces. It is shown that structured spaces correctly model space-times with singularities. Schmidt's b-boundary of space-time is constructed in the category of structured spaces, and well known difficulties with the b-boundaries of the closed Friedman and Schwarzschild space-times are disentangled. It is argued that the b-boundary of space-time, when considered in the category of structured spaces, can serve as a good definition of classical singularities.     

Complex of laser processing techniques for production of fine-meshed grids of refractory materials

Laser processing techniques were used for production of fine-meshed control grids for cathode assemblies. In this paper we discuss the features of development and production of grids made of refractory materials with concentric arrangement of meshes and wires. Two different types of grid structures are studied: a pyrographite grid with thin wires and a molybdenum grid with small round meshes. The grid with concentric arrangement of meshes is connected with multibeam field-emission cathode which is also produced by laser processing techniques. High-performance, high-speed laser microperforation allows one to obtain high convergence between grid and cathode. The paper also contains an estimation of the defect zone size after the action of the laser.     

Surface structure of Langmuir-Blodgett films of lipophilic guanosine derivatives

We studied surface organization of lipophilic guanosine derivatives with one, two and three alkanoyl tails in thin films on water surface and in Langmuir-Blodgett (LB) films transferred onto freshly cleaved mica substrate. The derivative with one alkanoyl group exhibits irreversible pressure-area isotherms and ribbon-like LB film structures. The derivatives with two and three side groups show reversible isotherms with similar critical surface pressures, while their LB film structures are quite different. The derivative with two tails forms films with flat terraces of micrometer size, while the derivative with three tails exhibits irregular thread-shaped assemblies. These observations demonstrate that molecular assembly of LB films of guanosine derivatives can be effectively manipulated by altering the number of attached lipophilic groups.     

Modelling of Bound States of Dirac Particles in Singular Background in Framework of Symanzik Approach

The problem of interaction of the fields of quantum electrodynamic with material macro-object is considered by employing the Symanzik approach on modelling the interaction of quantum field with space-time inhomogeneities. Results obtained in the models with Chern–Simons interaction of photon field with 2-dimensional material are briefly reviewed. In the model of interaction of spinor field with homogeneous isotropic material plane constructed in framework of Symanzik approach, the bound states are considered. For localized near plane Dirac particle the dispersion relation and the expressions for current, charge and density are analyzed. The bound states with massless dispersion law is considered. The presented methods of modelling can find application to a wide class of phenomena emerging from the interaction of quantum fields with extended material structures.     

聚对苯二甲酸乙二酯的拉曼光谱特性

为了研究聚对苯二甲酸乙二酯(PET)分子拉曼振动模式的特性,采用拉曼光谱法对PET纤维的拉曼光谱特性进行研究,并对PET纤维分别进行酸、碱、盐处理,获得酸、碱、盐处理前后纤维的拉曼光谱,分析与比较了处理前后拉曼光谱的特性;同时,采用原子力显微镜对其形貌结构进行观察。结果表明,在200～1 750 cm-1范围,NaOH处理的PET纤维的拉曼光谱强度高于未经处理的PET纤维,当拉曼频移大于1 750 cm-1时,经碱处理的PET拉曼峰强度低于未经处理的PET拉曼峰强度,且荧光背景减弱,H₂SO₄处理的PET纤维强度显著低于未经处理的PET纤维,CuSO₄处理的PET纤维强度较未经处理的PET纤维的强度明显增高。原子力显微镜测结果表明,碱和PET纤维分子的相互作用使化学键断裂,分子结构发生改变,经NaOH处理后的PET纤维表面较未经处理的PET纤维表面更为粗糙,H₂SO₄处理的PET表面相对未经处理的PET纤维表面粗糙度降低,经CuSO₄处理的PET纤维表面比未经处理的PET纤维粗糙度增加。PET纤维的拉曼光谱与原子力显微镜结果相一致,表明拉曼光谱与原子力显微镜的结合有望成为高聚物物性的表征技术。     

Equation of state of planar hard dumbells

An extension of the hard disc equation of state to planar hard dumbells is proposed and the determination of the characteristic geometric measures of dumbells with the reduced length L* ? ?2 is discussed. The second and third virial coefficients following from the proposed equation of state are evaluated and compared with the exact Monte Carlo data. Compressibility factors for four different elongations are calculated and compared with pseudoexperimental data and with results of other methods.     

Optimal control of nonadiabatic alignment of rotationally cold N2 molecules with the feedback of degree of alignment

Nonadiabatic alignment of rotationally cold N2 molecules is optimally controlled by shaping femtosecond pump pulses with the feedback of degree of alignment evaluated by an ion imaging technique. The alignment is optimized by doubly peaked pulses with approximately equal intensities. A doubly peaked pulse with an appropriate interval can be regarded as a single pulse with a center trough based on the considerations from both time and frequency domains, suggesting that the effective duration of a doubly peaked pulse rather than its structure is crucial to nonadiabatic molecular alignment.