Theoretical-experimental study of shock wave-assisted metal forming process using a diaphragmless shock tube

The use of high-velocity sheet-forming techniques where the strain rates are in excess of 10(2)/s can help us solve many problems that are difficult to overcome with traditional metal-forming techniques. In this investigation, thin metallic plates/foils were subjected to shock wave loading in the newly developed diaphragmless shock tube. The conventional shock tube used in the aerodynamic applications uses a metal diaphragm for generating shock waves. This method of operation has its own disadvantages including the problems associated with repeatable and reliable generation of shock waves. Moreover, in industrial scenario, changing metal diaphragms after every shot is not desirable. Hence, a diaphragmless shock tube is calibrated and used in this study. Shock Mach numbers up to 3 can be generated with a high degree of repeatability (+/- 4 per cent) for the pressure jumps across the primary shock wave. The shock Mach number scatter is within +/- 1.5 per cent. Copper, brass, and aluminium plates of diameter 60 mm and thickness varying from 0.1 to 1 mm are used. The plate peak over-pressures ranging from 1 to 10 bar are used. The midpoint deflection, circumferential, radial, and thickness strains are measured and using these, the Von Mises strain is also calculated. The experimental results are compared with the numerical values obtained using finite element analysis. The experimental results match well with the numerical values. The plastic hinge effect was also observed in the finite element simulations. Analysis of the failed specimens shows that aluminium plates had mode I failure, whereas copper plates had mode II failure.

Dissociation Constants of Weak Acids from ab Initio Molecular Dynamics Using Metadynamics: Influence of the Inductive Effect and Hydrogen Bonding on pK(a) Values

The theoretical estimation of the dissociation constant, or pK(a), of weak acids continues to be a challenging field. Here, we show that ab initio CarParrinello molecular dynamics simulations in conjunction with metadynamics calculations of the free-energy profile of the dissociation reaction provide reasonable estimates of the pK(a) value. Water molecules, sufficient to complete the three hydration shells surrounding the acid molecule, were included explicitly in the computation procedure. The free-energy profiles exhibit two distinct minima corresponding to the dissociated and neutral states of the acid, and the difference in their values provides the estimate for pK(a). We show for a series of organic acids that CPMD simulations in conjunction with metadynamics can provide reasonable estimates of pK(a) values. The acids investigated were aliphatic carboxylic acids, chlorine-substituted carboxylic acids, cis- and trans-butenedioic acid, and the isomers of hydroxybenzoic acid. These systems were chosen to highlight that the procedure could correctly account for the influence of the inductive effect as well as hydrogen bonding on pK(a) values of weak organic acids. In both situations, the CPMD metadynamics procedure faithfully reproduces the experimentally observed trend and the magnitudes of the pK(a) values.

Estimating successive pK(a) values of polyprotic acids from ab initio molecular dynamics using metadynamics: the dissociation of phthalic acid and its isomers

Estimation of the dissociation constant, or pK(a), of weak acids continues to be a central goal in theoretical chemistry. Here we show that ab initio Car-Parrinello molecular dynamics simulations in conjunction with metadynamics calculations of the free energy profile of the dissociation reaction can provide reasonable estimates of the successive pK(a) values of polyprotic acids. We use the distance-dependent coordination number of the protons bound to the hydroxyl oxygen of the carboxylic group as the collective variable to explore the free energy profile of the dissociation process. Water molecules, sufficient to complete three hydration shells surrounding the acid molecule, were included explicitly in the computation procedure. Two distinct minima corresponding to the dissociated and un-dissociated states of the acid are observed and the difference in their free energy values provides the estimate for pK(a), the acid dissociation constant. We show that the method predicts the pK(a) value of benzoic acid in good agreement with experiment and then show using phthalic acid (benzene dicarboxylic acid) as a test system that both the first and second pK(a) values as well, as the subtle difference in their values for different isomers can be predicted in reasonable agreement with experimental data.

Theoretical insights on the electro-thermal transport properties of monolayer MoS2 with line defects

Two dimensional (2D) materials demonstrate several novel electrical, mechanical, and thermal properties which are quite distinctive to those of their bulk form. Among many others, one important potential application of the 2D material is its use in the field of energy harvesting. Owing to that, here we present a detailed study on electrical as well as thermal transport of monolayer MoS2, in quasi ballistic regime. Besides the perfect monolayer in its pristine form, we also consider various line defects which have been experimentally observed in mechanically exfoliated MoS2 samples. For calculating various parameters related to the electrical transmission, we employ the non-equilibrium Green's function-density functional theory combination. However, to obtain the phonon transmission, we take help of the parametrized Stillinger-Weber potential which can accurately delineate the inter-atomic interactions for the monolayer MoS2. Due to the presence of line defects, we observed significant reductions in both the charge carrier and the phonon transmissions through a monolayer MoS2 flake. Moreover, we also report a comparative analysis showing the temperature dependency of the thermoelectric figure of merit values, as obtained for the perfect as well as the other defective 2D samples. (C) 2016 AIP Publishing LLC.

Theoretical and experimental studies of the bell-jar-top inductively coupled plasma

The present paper describes a systematic study of argon plasmas in a bell-jar inductively coupled plasma (ICP) source over the range of pressure 5-20 mtorr and power input 0.2-0.5 kW, Experimental measurements as well as results of numerical simulations are presented. The models used in the study include the well-known global balance model (or the global model) as well as a detailed two-dimensional (2-D) fluid model of the system, The global model is able to provide reasonably accurate values for the global electron temperature and plasma density, The 2-D model provides spatial distributions of various plasma parameters that make it possible to compare with data measured in the experiments, The experimental measurements were obtained using a tuned Langmuir double-probe technique to reduce the RF interference and obtain the light versus current (I-V) characteristics of the probe. Time-averaged electron temperature and plasma density were measured for various combinations of pressure and applied RF power, The predictions of the 2-D model were found to be in good qualitative agreement with measured data, It was found that the electron temperature distribution T-e was more or less uniform in the chamber, It was also seen that the electron temperature depends primarily on pressure, but is almost independent of the power input, except in the very low-pressure regime. The plasma density goes up almost linearly with the power input.

Experimental and theoretical studies of the electrothermal instability in a nonequilibrium plasma

Experimental and theoretical studies have been made of the electrothermal waves occurring in a nonequilibrium MHD plasma. These waves are caused by an instability that occurs when a plasma having a dependence of conductivity on current density is subjected to crossed electric and magnetic fields. Theoretically, these waves were studied by developing and solving the equations of a steady, one-dimensional nonuniformity in electron density. From these nonlinear equations, predictions of the maximum amplitude and of the half width of steady waves could be obtained. Experimentally, the waves were studied in a nonequilibrium discharge produced in a potassium-seeded argon plasma at 2000°K and 1 atm. pressure. The behavior of such a discharge with four different configurations of electrodes was determined from photographs, photomultiplier measurements, and voltage probes. These four configurations were chosen to produce steady waves, to check the stability of steady waves, and to observe the manifestation of the waves in a MHD generator or accelerator configuration.

Steady, one-dimensional waves were found to exist in a number of situations, and where they existed, their characteristics agreed with the predictions of the steady theory. Some extensions of this theory were necessary, however, to describe the transient phenomena occurring in the inlet region of a discharge transverse to the gas flow. It was also found that in a discharge away from the stabilizing effect of the electrodes, steady waves became unstable for large Hall parameters. Methods of prediction of the effective electrical conductivity and Hall parameter of a plasma with nonuniformities caused by the electrothermal waves were also studied. Using these methods and the values of amplitude predicted by the steady theory, it was found that the measured decrease in transverse conductivity of a MHD device, 50 per cent at a Hall parameter of 5, could be accounted for in terms of the electrothermal instability.

Theoretical investigations of experimental gravitation

This thesis has two basic themes: the investigation of new experiments which can be used to test relativistic gravity, and the investigation of new technologies and new experimental techniques which can be applied to make gravitational wave astronomy a reality.

Advancing technology will soon make possible a new class of gravitation experiments: pure laboratory experiments with laboratory sources of non-Newtonian gravity and laboratory detectors. The key advance in techno1ogy is the development of resonant sensing systems with very low levels of dissipation. Chapter 1 considers three such systems (torque balances, dielectric monocrystals, and superconducting microwave resonators), and it proposes eight laboratory experiments which use these systems as detectors. For each experiment it describes the dominant sources of noise and the technology required.

The coupled electro-mechanical system consisting of a microwave cavity and its walls can serve as a gravitational radiation detector. A gravitational wave interacts with the walls, and the resulting motion induces transitions from a highly excited cavity mode to a nearly unexcited mode. Chapter 2 describes briefly a formalism for analyzing such a detector, and it proposes a particular design.

The monitoring of a quantum mechanical harmonic oscillator on which a classical force acts is important in a variety of high-precision experiments, such as the attempt to detect gravitational radiation. Chapter 3 reviews the standard techniques for monitoring the oscillator; and it introduces a new technique which, in principle, can determine the details of the force with arbitrary accuracy, despite the quantum properties of the oscillator.

The standard method for monitoring the oscillator is the "amplitude- and-phase" method (position or momentum transducer with output fed through a linear amplifier). The accuracy obtainable by this method is limited by the uncertainty principle. To do better requires a measurement of the type which Braginsky has called "quantum nondemolition." A well-known quantum nondemolition technique is "quantum counting," which can detect an arbitrarily weak force, but which cannot provide good accuracy in determining its precise time-dependence. Chapter 3 considers extensively a new type of quantum nondemolition measurement - a "back-action-evading" measurement of the real part X₁ (or the imaginary part X₂) of the oscillator's complex amplitude. In principle X₁ can be measured arbitrarily quickly and arbitrarily accurately, and a sequence of such measurements can lead to an arbitrarily accurate monitoring of the classical force.

Chapter 3 describes explicit gedanken experiments which demonstrate that X₁ can be measured arbitrarily quickly and arbitrarily accurately, it considers approximate back-action-evading measurements, and it develops a theory of quantum nondemolition measurement for arbitrary quantum mechanical systems.

In Rosen's "bimetric" theory of gravity the (local) speed of gravitational radiation v_g is determined by the combined effects of cosmological boundary values and nearby concentrations of matter. It is possible for v_g to be less than the speed of light. Chapter 4 shows that emission of gravitational radiation prevents particles of nonzero rest mass from exceeding the speed of gravitational radiation. Observations of relativistic particles place limits on v_g and the cosmological boundary values today, and observations of synchrotron radiation from compact radio sources place limits on the cosmological boundary values in the past.

Determination of the values of hole-mixing coefficients due to interface and electric field in GaAs/AlxGa1-xAs superlattices

Numerical calculations within the envelope function framework have been performed to analyze the relations between the magnitude of in-plane optical anisotropy and the values of the additional hole-mixing coefficients due to interface and electric field in (001) symmetric GaAs/AlxGa1-xAs superlattices for light propagating along the [001] direction. It is found that the heavy- and light-hole states are mixed independently by interface and electric field. The numeric results demonstrate that the line shape of the in-plane anisotropic spectrum is determined by the ratio of the two hole-mixing coefficients. Theoretical analysis shows that with the help of simple calculation of the anisotropy at k=0, reliable values of the hole-mixing coefficients can be determined by reflectance-difference spectroscopy (IDS) technique, demanding no tedious fitting of experimental curves. The in-plane optical anisotropy measured by RDS provides a new method of getting the information on buried interfaces through the Value of the hole-mixing coefficient due to interface.

Theoretical study on properties of new isotope (265)Bh

The properties of nuclei belonging to the newly observed a-decay chain starting from (265)Bh have been studied. The axially deformed relativistic mean-field calculation with the force NL-Z2 has been performed in the blocked BCS approximation. Some ground state properties such as binding energies, deformations, spins, and parities, as well as Q-values of the alpha-decay for this decay chain have been calculated and compared with known experimental data. Good agreement is found. The single-particle spectrum of the nucleus (265)Bh is studied and some new magic numbers are found, while the magnitudes of the shell gaps in superheavy nuclei are much smaller than those of nuclei before the actinium region, and the Fermi surfaces are close to the continuum. Thus the superheavy nuclei are usually not stable. The alpha-decay lifetimes in the (265)Bh decay chain are evaluated by different formulae, and compared with experimental data. The methods which give good agreement with the data are selected.

Theoretical study on electron impact excitation of highly charged Ne-like ions

The electron impact excitation (EIE) cross sections from the ground state to all of the 2s(2)2p(5)3l and 2s2p(6)3l(l=s, p, d) states along the Ne-like isoelectronic sequence of ions (Z = 50-57) have been calculated by using the multiconfiguration Dirac-Fock package GRASP92 and the fully relativistic distorted-wave program REIE06. In the calculations, the relativistic effects and electron correlation effects are considered systematically. Based on those calculations, the EIE cross sections along the Ne-like isoelectronic sequence of ions for different incident electron energies are discussed, and some important conclusions are drawn. We also study the influence of the correlation effects on the values of the 3C/3D line-intensity ratio [3C: (2p(1/2)3d(3/2))(1) -> 2s(2)2p(6) S-1(0), 3D: (2p(3/2)3d(5/2))(1) -> 2s(2)2p(6) S-1(0)] along the Ne-like sequence. A comparison is made between the present results and previous theoretical calculations and experimental results for the EIE cross sections in Ba-46 (+) ions, and a good agreement is obtained.

On configuration of exchanged La3+ on ZSM-5: A theoretical approach to the improvement in hydrothermal stability of La-modified ZSM-5 zeolite

Density functional calculations have been employed to investigate the locating and binding of lanthanum cation, i.e., La(OH)(2)(+), on HZSM-5 zeolite. Through geometry optimization, it was determined that lanthanum ions are favorably accommodated in the two 6-T rings of the straight channels (Clusters 1 and 2, see Sec. III A for details). Cluster 1 was found to exist in prior to Cluster 2 due to the preference of Al substitution in the T11 site (Cluster 1) rather than in the T8 site (Cluster 2). Geometry-optimization of Cluster 1 containing another two lanthanide ions Nd3+ and Yb3+ was also carried out and it was found that a monotonic decrease in Ln-O bond length will take place as the atomic number increases, conforming well to the rule of lanthanide contraction. Some of the optimized parameters are comparable to the corresponding experimental values in Y zeolite, which confirms that the optimized configurations are acceptable. The average frequencies of hydroxyls attached to La3+ or Yb3+ in Cluster 1 fall at 3609.16 and 3579.76 cm(-1), respectively, with the gap of these two frequencies close to that in the sodalite cage of Y zeolite. Compared to H-form zeolite, the charges on both Al and O atoms in Ln-ZSM-5 zeolite show an obvious increase, which will undoubtedly lead to a stronger mutual interaction and hence enhance the stability of the [AlO4](-) anion. Moreover, the Ln(OH)(2)(+) seem to have thickened the zeolite framework, which can effectively retard the process of dealumination. Through the evaluation of the possibility for dimer formation, it turned out that when the exchange degree arrived to approximately 0.28, lanthanum monomers began to aggregate into dimers, and were completely converted into dimers when the exchange degree approached 0.60. (C) 2003 American Institute of Physics.

Theoretical representation of shear and pressure influence on the phase separation behavior of PVME/PS mixture

In the framework of lattice fluid model, the Gibbs energy and equation of state are derived by introducing the energy (E-s) stored during flow for polymer blends under shear. From the calculation of the spinodal of poly(vinyl methyl ether) (PVME) and polystyrene (PS) mixtures, we have found the influence of E., an equation of state in pure component is inappreciable, but it is appreciable in the mixture. However, the effect of E, on phase separation behavior is extremely striking. In the calculation of spinodal for the PVME/PS system, a thin, long and banana miscibility gap generated by shear is seen beside the miscibility gap with lower critical solution temperature. Meanwhile, a binodal coalescence of upper and lower miscibility gaps is occurred. The three points of the three-phase equilibrium are forecasted. The shear rate dependence of cloud point temperature at a certain composition is discussed. The calculated results are acceptable compared with the experiment values obtained by Higgins et at. However, the maximum positive shift and the minimum negative shift of cloud point temperature guessed by Higgins are not obtained, Furthermore, the combining effects of pressure and shear on spinodal shift are predicted.

Probabilistic distribution of one-phase structure seminvariants for an isomorphous pair of structures: Theoretical basis and initial applications

Given a special type of triplet of reciprocal-lattice vectors in the monoclinic and orthorhombic systems, there exist eight three-phase structure seminvariants (3PSSs) for a pair of isomorphous structures. The first neighborhood of each of these 3PSSs is defined by the six magnitudes and the joint probability distribution of the corresponding six structure factors is derived according to Hauptman's neighborhood principle. This distribution leads to the conditional probability distribution of each of the 3PSSs, assuming as known the six magnitudes in its first neighborhood. The conditional probability distributions can be directly used to yield the reliable estimates (0 or pi) of the one-phase structure seminvariants (1PSSs) in the favorable case that the variances of the distributions happen to be small [Hauptman (1975). Acta Cryst. A31, 680-687]. The relevant parameters in the formulas for the monoclinic and orthorhombic systems are given in a tabular form. The applications suggest that the method is efficient for estimating the 1PSSs with values of 0 or pi.

Theoretical and experimental research on time-optimal trajectory planning and control of industrial robots

提出了一种用于工业机器人时间最优轨迹规划及轨迹控制的新方法，它可以确保在关节位移、速度、加速度以及二阶加速度边界值的约束下，机器人手部沿笛卡尔空间中规定路径运动的时间阳短。在这种方法中，所规划的关节轨迹都采用二次多项式加余弦函数的形式，不仅可以保证各关节运动的位移、速度 、加速度连续而且还可以保证各关节运动的二阶加速度连续。采用这种方法，既可以提高机器人的工作效率又可以延长机器人的工作寿命以PUMA560机器人为对象进行了计算机仿真和机器人实验，结果表明这种方法是正确的有效的。它为工业机器人在非线性运动学约束条件下的时间最优轨迹规划及控制问题提供了一种较好的解决方案。

Impact of Islamic values on HRM practices: an empirical study of Jordanian universities

Purpose This study aims to present an in-depth theoretical and practical analysis of HRM practice in the light of Islamic values and principles. It looks at the four main HRM functions of recruitment and selection, training and development, performance appraisal, and rewards, from the Islamic perspective. Besides establishing a theoretical base for the influence of Islam on HRM, it analyses the key characteristics of HRM practice as applied in Jordanian universities and analyses the extent to which Islamic values are embedded in that practice. Design/methodology/approach The paper draws on a structured questionnaire distributed to 500 respondents working in four Jordanian universities which sought to elicit the respondents views on the influence of Islamic values within specific HR functions. Findings The findings indicate that there is a diffusion of Islamic values into HRM practice in the participating organisations. The extent of the diffusion varies between the organisations; there is a clear indication that explicitly Islamic values are being practiced, albeit to a limited extent. Originality/value The role of spirituality and/or religion in shaping the working of contemporary organisations is not sufficiently recognised in the literature. This paper is a response to the limited number of research studies assessing the extent of the absorption of religious values into the management of human resources. The study undertaken examines the current status of HRM practice in Jordanian universities and contributes to deepening the contemporary understanding of interactions between Islamic values and the core HR functions.