Influence of chemical kinetics on spontaneous waves and detonation initiation in highly reactive and low reactive mixtures

Understanding the mechanisms of explosions is important for minimising devastating hazards. Due to the complexity of real chemistry, a single-step reaction mechanism is usually used for theoretical and numerical studies. The purpose of this study is to look more deeply into the influence of chemistry on detonation initiated by a spontaneous wave. The results of high-resolution simulations performed for one-step models are compared with simulations for detailed chemical models for highly reactive and low reactive mixtures. The calculated induction times for H₂/air and for CH₄/air are validated against experimental measurements for a wide range of temperatures and pressures. It is found that the requirements in terms of temperature and size of the hot spots, which can produce a spontaneous wave capable to initiate detonation, are quantitatively and qualitatively different for one-step models compared to detailed chemical models. The time and locations when the exothermic reaction affects the coupling between the pressure wave and spontaneous wave are considerably different for a one-step and detailed models. The temperature gradients capable to produce detonation and the corresponding size of hot spots are much shallower and, correspondingly, larger than those predicted using one-step models. The impact of the detailed chemical model is particularly pronounced for the methane-air mixture. In this case, not only the hot spot size is much greater than that predicted by a one-step model, but even at the elevated pressure, the initiation of detonation by a temperature gradient is possible only if the temperature outside the gradient is rather high, so that can ignite a thermal explosion. The obtained results suggest that the one-step models do not reproduce correctly the transient and ignition processes, so that interpretation of the simulations performed using a one-step model for understanding mechanisms of flame acceleration, DDT and the origin of explosions must be considered with great caution.     

Modeling of stress distribution in granular piles: Comparison with centrifuge experiments

The classical method to compute stress and strain distributions in granular materials is recalled using continuum mechanics approach, and different rheological laws described. It is recalled that granular materials exhibit highly nonlinear response such as nonlinear elasticity, dilatancy and plastic flow. Finite element technique is used to predict the stress field distribution below a conic and a triangular pile. The dependence of the stress distribution on the rheological law, the bottom boundary condition and the building process (horizontal or inclined strata) is demonstrated. These results are compared to experimental data obtained in centrifuge. (c) 1999 American Institute of Physics.     

Modeling the reactive sputter deposition of Ti-doped VO_x thin films

In this paper an original numerical model,based on the standard Berg model,is used to simulate the growth mechanism of Ti-doped VOx deposited with changing oxygen flow during reactive sputtering deposition.Ti-doped VOx thin films are deposited using a V target with Ti inserts.The effects of titanium inserts on the discharge voltage,deposition rate,and the ratio of V/Ti are investigated.By doping titanium in the vanadium target,the average sputtering yield decreases.In this case,the sputter erosion reduces,which is accompanied by a reduction in the deposition rate.The ratio between V content and Ti content in the film is measured using energy-dispersive x-ray spectroscopy(EDX).A decrease in the vanadium concentration with the increasing of the oxygen flow rate is detected using EDX.Results show a reasonable agreement between numerical and experimental data.     

磁控反应溅射法制备渐变折射率薄膜的模型分析

阐述了磁控反应溅射法制备渐变折射率薄膜的机理;探讨了磁控反应溅射法制备渐变折射率薄膜的理论模型,给出了渐变折射率薄膜的折射率与反应气体分压的关系,在一定的沉积参数下,由要得到的膜层折射率随膜层几何厚度的变化规律可推导出反应气体分压比随时间的变化规律;最后以制备折射率线性变化的薄膜为例说明了如何推导得到反应气体分压比随时间的变化规律. 关键词： 渐变折射率 磁控反应溅射 模型     

Modeling the viscosity and aggregation of suspensions of highly anisotropic nanoparticles

The rheology of nanofiber suspensions is studied solving numerically the Population Balance Equations (PBE). To account for the anisotropic nature of nanofibers, a relation is proposed for their hydrodynamic volume. The suspension viscosity is calculated using the computed aggregate size distributions together with the Krieger-Dougherty constitutive equation. The model is fitted to experimental flow curves for Carbon NanoFibers (CNF) and for NanoFibrillated Cellulose (NFC), giving a first estimation of the microscopic anisotropy parameter, and yielding information on the structural properties and rheology of each system.     

Modeling of reactive kinetics in the metal surface contaminant cleaning using atmospheric pressure plasma arc

Atmospheric pressure plasma arc (APPA) cleaning is a newly developed method of metal surface cleaning. In this paper, a mathematical model of reactive kinetics in the metal surface contaminant cleaning using APPA has been developed. Based on the analysis of APPA cleaning mechanism and the feature of cleaning interface, a governing equation was established with heat transfer equation and energy conservation on the moving interface. Using fourth-order Rounge-Kutta method, above equation was solved and removal percentages of the cleaning contaminant at different time were obtained. In virtue of reactive kinetics theory, a reactive kinetics model of metal surface cleaning using APPA was established on the base of above calculation results. Afterwards, reactive kinetics parameters such as activation energy and pre-exponential factor were calculated. Cleaning lubricant was taken as an example, the results indicated that predictive values of lubricant removal percentages gotten from this established reactive kinetics model show good consistent with experimental data at the same time. Furthermore, the ambient temperature on the cleaning lubricant surface affects the removal rate strongly. The removal rate increases with the increase of the ambient temperature. To avoid the damage of metal substrate surface because of higher temperature and ensure the removal rate of the lubricant, the appropriate temperature which lies between the lubricant decomposition temperature and damage temperature of metal substrate under given calculation conditions should be determined.     

Modeling of surface stress effects on bending behavior of nanowires: Incremental deformation theory

The surface stress effects on bending behavior of nanowires have recently attracted a lot of attention. In this letter, the incremental deformation theory is first applied to study the surface stress effects upon the bending behavior of the nanowires. Different from other linear continuum approaches, the local geometrical nonlinearity of the Lagrangian strain is considered, therefore, the contribution of the surface stresses is naturally derived by applying the Hamilton's principle, and influence of the surface stresses along all surfaces of the nanowires is captured. It is first shown that the surface stresses along all surfaces have contribution not only on the effective Young's modulus of the nanowires but also on the loading term in the governing equation. The predictions of the effective Young's modulus and the resonance shift of the nanowires from the current method are compared with those from the experimental measurement and other existing approaches. The difference with other models is discussed. Finally, based on the current theory, the resonant shift predictions by using both the modified Euler-Bernoulli beam and the modified Timoshenko beam theories of the nanowires are investigated and compared. It is noticed that the higher vibration modes are less sensitive to the surface stresses than the lower vibration modes.     

Modeling and experiments of N-doped vanadium oxide prepared by a reactive sputtering process

An original numerical model, based on the standard Berg model, is used to simulate the growth mechanism of Ndoped VOx deposited with changing oxygen flow in the reactive gas mixture. In order to compare with the numerical model, N-doped VOx films are prepared by reactive magnetron sputtering from a metallic vanadium target immersed in a reactive gas mixture of Ar+O2+N2. Both experimental and numerical results show that the addition of N2 to the process alleviates the hysteresis effect with respect to the oxygen supply. Film compositions obtained from the XPS analysis are compared to the numerical results and the agreement is satisfactory. The results also show that the compound of VN is only found at very low O concentration because of the replacement reaction of VN by O2 atoms with higher oxygen flow rate.     

Modeling of total electron content disturbances caused by electric currents between the Earth and the ionosphere

The results of simulation of ionospheric total electron content (TEC) caused by the electric field induced by an electric current between the Earth and the ionosphere are reported. The calculations are performed using a model of the upper atmosphere of the Earth (UAM). The equation for the electric potential in the UAM is solved by specifying vertical electric currents in a limited area of the lower boundary of the ionosphere, presumably over the epicenter of a forthcoming earthquake. The dependence of the intensity of TEC disturbances on the electric current direction, latitudinal location of the sources, and their configurations is examined. The most intense TEC disturbance are predicted when the sources are located within 30°–45° geomagnetic latitude. Simulating the concurrent action of vertical currents and compensating “return” currents uniformly distributed around the globe outside the region of “direct” currents showed no significant changes in the TEC disturbances compared with the situation where merely “direct” currents are considered. The role of the vertical and horizontal components of the electromagnetic drift of ionospheric plasma in the variations of the electron density in different areas relative to the electric current source is discussed.     

Modeling of nonlinear viscous stress in encapsulating shells of lipid-coated contrast agent microbubbles

A general theoretical approach to the development of zero-thickness encapsulation models for contrast microbubbles is proposed. The approach describes a procedure that allows one to recast available rheological laws from the bulk form to a surface form which is used in a modified Rayleigh-Plesset equation governing the radial dynamics of a contrast microbubble. By the use of the proposed procedure, the testing of different rheological laws for encapsulation can be carried out. Challenges of existing shell models for lipid-encapsulated microbubbles, such as the dependence of shell parameters on the initial bubble radius and the “compression-only” behavior, are discussed. Analysis of the rheological behavior of lipid encapsulation is made by using experimental radius-time curves for lipid-coated microbubbles with radii in the range 1.2-2.5 μm. The curves were acquired for a research phospholipid-coated contrast agent insonified with a 20 cycle, 3.0 MHz, 100 kPa acoustic pulse. The fitting of the experimental data by a model which treats the shell as a viscoelastic solid gives the values of the shell surface viscosity increasing from 0.30 × 10⁻⁸ kg/s to 2.63 × 10⁻⁸ kg/s for the range of bubble radii, indicated above. The shell surface elastic modulus increases from 0.054 N/m to 0.37 N/m. It is proposed that this increase may be a result of the lipid coating possessing the properties of both a shear-thinning and a strain-softening material. We hypothesize that these complicated rheological properties do not allow the existing shell models to satisfactorily describe the dynamics of lipid encapsulation. In the existing shell models, the viscous and the elastic shell terms have the linear form which assumes that the viscous and the elastic stresses acting inside the lipid shell are proportional to the shell shear rate and the shell strain, respectively, with constant coefficients of proportionality. The analysis performed in the present paper suggests that a more general, nonlinear theory may be more appropriate. It is shown that the use of the nonlinear theory for shell viscosity allows one to model the “compression-only” behavior. As an example, the results of the simulation for a 2.03 μm radius bubble insonified with a 6 cycle, 1.8 MHz, 100 kPa acoustic pulse are given. These parameters correspond to the acoustic conditions under which the “compression-only” behavior was observed by de Jong et al. [Ultrasound Med. Biol. 33 (2007) 653-656]. It is also shown that the use of the Cross law for the modeling of the shear-thinning behavior of shell viscosity reduces the variance of experimentally estimated values of the shell viscosity and its dependence on the initial bubble radius.     

Modeling of stress transfer behavior in fiber-matrix composite under axial and transverse loadings

Interface between fiber and matrix as a stress transfer medium determines composite performances in load-bearing structures. For instance, failures in composite are most likely initiated by an accumulation of interfacial cracks allowing little or no stress transfer from the matrix to the fiber and vice versa. This paper studies stress transfer behaviors at the interface subject to axial and transverse loadings using the finite element method. Single fiber surrounded by matrix was modeled by introducing a cohesive zone model (CZM) at the interface taking into account the bonding mechanism. By the proposed technique, plastic deformation in the matrix and exerted friction at the interface was verified to govern the role of stress transfer at the interface. Further, the influence of other fibers in matrix surrounding the model was also discussed.     

Abrupt stress induced transformation in amorphous carbon films with a highly conductive transition phase

We demonstrate that when, and only when, the biaxial stress is increased above a critical value of 6+/-1 GPa during the growth of a carbon film at room temperature, tetrahedral amorphous carbon is formed. This confirms that the stress present during the formation of an amorphous carbon film determines its sp;{3} bonding fraction. In the vicinity of the critical stress, a highly oriented graphitelike material is formed which exhibits low electrical resistance and provides Ohmic contacts to silicon. Atomistic simulations reveal that the structural transitions are thermodynamically driven and not the result of dynamical effects.     

Kinetics of small disturbances in an isotropic universe II. Short-wave disturbances in an ultrarelativistic gas

Short-wave gravitational disturbances are considered in an isotropic, expanding universe, filled with an ultrarelativistic gas. Solutions are obtained for scalar, vector. and tensor disturbances in the limit n » 1, where n is the wave vector and n is the time coordinate x⁴.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 3, pp. 35–43, March, 1978.     

Kinetics of small disturbances in an isotropic universe I. Derivation of the equations for the disturbances

Gravitational disturbances in an isotropic cosmological model are considered within the bounds of relativistic kinetic theory. It is assumed that the collision frequency of the particles of the medium is much smaller than the frequency of the disturbances being studied. Equations are obtained for scalar, vector, and tensor disturbances in the case where the undisturbed solution describes a flat, isotropic cosmological model.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 3, pp. 30–35, March, 1978.     

Phosphorylcholine functionalized dendrimers for the formation of highly stable and reactive gold nanoparticles and their glucose conjugation for biosensing

Phosphorylcholine (PC)-functionalized poly(amido amine) (PAMAM) dendrimers were prepared and used as both reducing and stabilizing agents for synthesis of highly stable and reactive gold nanoparticles (Au NPs). Biomimetic PC-functionalized PAMAM dendrimers-stabilized gold nanoparticles (Au DSNPs) were formed by simply mixing the PC modified amine-terminated fifth-generation PAMAM dendrimers (G5-PC) with AuCl₄ ⁻ ions by controlling the pH, no additional reducing agents or other stabilizers were needed. The obtained Au DSNPs were shown to be spherical, with particle diameters ranging from 5 to 12 nm, the sizes and growth kinetics of Au DSNPs could be tuned by changing the pH and the initial molar ratio of dendrimers to gold as indicated by transmission electron microscopy (TEM) and UV–Vis data. The prepared Au DSNPs showed excellent stability including: (1) stable at wide pH (7–13) values; (2) stable at high salt concentrations up to 2 M NaCl; (3) non-specific protein adsorption resistance. More importantly, surface functionalization could be performed by introducing desired functional groups onto the remained reactive amine groups. This was exemplified by the glucose conjugation. The glucose conjugated Au DSNPs showed bio-specific interaction with Concanavalin A (Con A), which induced aggregation of the Au NPs. Colorimetric detection of Con A based on the plasmon resonance of the glucose conjugated Au DSNPs was realized. A limit of detection (LOD) for Con A was 0.6 μM, based on a signal-to-noise ratio (S/N) of 3. These findings demonstrated that the PC modified Au DSNPs could potentially serve as a versatile nano-platform for the biomedical applications.     

Characterization of acoustic disturbances in linearly sheared flows

The equation describing the plane wave propagation, the stability, or the rectangular duct mode characteristics in a compressible inviscid linearly sheared parallel, but otherwise homogeneous, flow, is shown to be reducible to Whittaker's equation. The resulting solutions, which are real, viewed as functions of two variables, depend on a parameter and an argument the values of which have precise physical meanings depending on the problem. The exact solutions in terms of Whittaker functions are used to obtain a number of known results of plane wave propagation and stability in linearly sheared flows as limiting cases in which the speed of sound goes to infinity (incompressible limit) or the shear layer thickness, or wave number, goes to zero (vortex sheet limit). The usefulness of the exact solutions is then discussed in connection with the problems of plane wave propagation and stability of a finite thickness shear layer with a linear velocity profile. With respect to the plane wave propagation it is shown that, unlike the compressible vortex sheet, the shear layer possesses no resonances and no Brewster angles, whereas with respect to the stability problem it is shown that, again unlike the compressible vortex sheet, the thin layer is unstable to long wavelength disturbances for all Mach numbers. These results imply that the reflection and stability characteristics of a non-zero thickness but thin shear layer (i.e., the long wavelength characteristics) do not go over smoothly into the results of the compressible vortex sheet as the wave number approaches zero, except for a limited range of generally subsonic relative flow of the two parallel streams bounding the shear layer.