Intense attosecond pulse trains from relativistic surface plasmas

We report on the unequal spacing attosecond pulse trains from relativistic surface plasmas. The surface high harmonics efficiency is determined and could be enhanced using an optimized plasma scale length and density.

Complete control of high-harmonic generation for high average power applications

We present a new dual-gas multi-jet HHG source which can be perfectly controlled via phasematching of the long and short trajectory contributions and is applicable for high average power driver laser systems. © 2011 Optical Society of America.

Theoretical Investigation of NH3-SCR Processes over Zeolites: A Review

The selective catalytic reduction (SCR) of NOx compounds with NH3 is a hot topic in recent years. Among various catalysts, zeolites are proved to be efficient and promising for NH3-SCR, yet the whole processes and intrinsic mechanism are still not well understood due to the structural complexity of zeolites. With the improvement of theoretical chemistry techniques, quantum-chemical calculations are now capable of modeling the structure, acidity, adsorption, and ultimately reaction pathways over zeolites to some extent. In this review, a brief summary of relevant concepts of NH3-SCR is presented. Cluster approaches, embedded techniques, and periodic treatments are described as three main methods. Details of quantum-chemical investigations toward the key issues such as, the structure of active sites, the adsorption of small molecules, and the reaction mechanism of NH3-SCR over zeolites are discussed. Finally, a perspective for future theoretical research is given. 

Density functional theory study of the interaction between CO and on a Pt surface:CO/Pt(111), O/Pt(111), and CO/O/Pt(111)

Ab initio total energy calculations within the Density Functional Theory framework were carried out for Pt(111), Pt(111)-p(2x2)-CO, Pt(111)-p(2x2)-O, and Pt(111)-p(2x2)-(CO+O) to provide an insight into the interaction between CO and O on metal surfaces, an important issue in CO oxidation, and also in promotion and poisoning effects of catalysis. The geometrical structures of these systems were optimized with respect to the total energy, the results of which agree with existing experimental values very well. It is found that (i) the local structures of Pt(111)-p(2x2)-(CO+O), such as the bond lengths of C-O, C-Pt, and O-Pt (chemisorbed O atom with Pt), are almost the same as that in Pt(111)-p(2x2)-CO and Pt(111)-p(2x2)-O, respectively, (ii) the total valence charge density distributions in Pt(111)-p(2x2)-(CO+O) are very similar to that in Pt(111)-p(2x2)-CO, except in the region of the chemisorbed oxygen atom, and also nearly identical to that in Pt(111)-p(2x2)-O, apart from in the region of the chemisorbed CO, and (iii) the chemisorption energy of CO on a precovered Pt(111)-p(2x2)-O and the chemisorption energy of O on a precovered Pt(111)-p(2x2)CO are almost equal to that in Pt(111)-p(2x2)-CO and Pt(111)-p(2x2)-O, respectively. These results indicate that the interaction between CO and chemisorbed oxygen on a metal surface is mainly shore range in nature. The discussions of Pt-CO and Pt-O bonding and the interaction between CO and the chemisorbed oxygen atom on Pt(111) are augmented by local densities of states and real space distributions of quantum states.

Photoionization cross sections for O-like S IX: a Breit-Pauli R-matrix calculation

In this paper we present photoionization cross sections for the lowest five states of O-like S IX (1s(2)2s(2)2p(4) P-3(0,1,2), D-1(2), S-1(0)). The relativistic Breit-Pauli R-matrix codes were utilized including all terms of the 2s(2)2p(3), 2s2p(4), 2p(5), 2s(2)2p(2)3s, 3p, 3d and 2s2p(3)3s, 3p, 3d configurations in the expansion of the collision wavefunction for S X. It was also found that to achieve convergence of the low-lying energy separations of the target levels, an additional 21 configuration functions needed to be included in the configuration interaction expansion, incorporating two-electron excitations from the 2s and 2p shells to the 3s, 3p and 3d shells. The present work thus constitutes the most sophisticated photoionization evaluation for ground and metastable levels of the S IX ion. Direct comparisons have been made with the only available data found on the OPEN-ADAS database between level resolved contributions of the spectrum. This comparison for the background cross section exhibits excellent agreement at all photon energies for each partial photoionization cross section contribution investigated. Finally, the autoionizing bound states arising from numerous open channels have also been investigated and identified using the QB approach, a procedure for analyzing resonances in atomic and molecular collision theory which exploits the analytic properties of R-matrix theory. Major Rydberg resonance series are also presented and tabulated for the dominant linewidths considered.

A DEM study of silo discharge of a cohesive solid

Bulk handling of powders and granular solids is common in many industries and often gives rise to handling difficulties especially when the material exhibits complex cohesive behaviour. For example, high storage stresses in a silo can lead to high cohesive strength of the stored solid, which may in turn cause blockages such as ratholing or arching near the outlet during discharge. This paper presents a Discrete Element Method study of discharge of a granular solid with varying levels of cohesion from a flat-bottomed silo. The DEM simulations were conducted using the commercial EDEM code with a recently developed DEM contact model for cohesive solids implemented through an API. The contact model is based on an elasto-plastic contact with adhesion and uses hysteretic non-linear loading and unloading paths to model the elastic-plastic contact deformation. The adhesion parameter is a function of the maximum contact overlap. The model has been shown to be able to predict the stress history dependent behaviour depicted by a flow function of the material. The effects of cohesion on the discharge rate and flow pattern in the silo are investigated. The predicted discharge rates are compared for the varying levels of cohesion and the effect of adhesion is evaluated. The ability of the contact model to qualitatively predict the phenomena that are present in the discharge of a silo has been shown with the salient feature of mixed flow from a flat bottomed hopper identified in the simulation.

An analytical solution for solid stresses in a silo with an inner tube

This paper presents an analytical solution for the solid stresses in a silo with an internal tube. The research was conducted to support the design of a group of full scale silos with large inner concrete tubes. The silos were blasted and formed out of solid rock underground for storing iron ore pellets. Each of these silos is 40m in diameter and has a 10m diameter concrete tube with five levels of openings constructed at the centre of each rock silo. A large scale model was constructed to investigate the stress regime for the stored pellets and to evaluate the solids flow pattern and the loading on the concrete tube. This paper focuses on the development of an analytical solution for stresses in the iron ore pellets in the silo and the effect of the central tube on the stress regimes. The solution is verified using finite element analysis before being applied to analyse stresses in the solid in the full scale silo and the effect of the size of the tube.

Molecular dynamics simulation (MDS) to study nanoscale machining processes

Molecular Dynamics Simulations (MDS) are constantly being used to make important contributions to our fundamental understanding of material behaviour, at the atomic scale, for a variety of thermodynamic processes. This chapter shows that molecular dynamics simulation is a robust numerical analysis tool in addressing a range of complex nanofinishing (machining) problems that are otherwise difficult or impossible to understand using other methods. For example the mechanism of nanometric cutting of silicon carbide is influenced by a number of variables such as machine tool performance, machining conditions, material properties, and cutting tool performance (material microstructure and physical geometry of the contact) and all these variables cannot be monitored online through experimental examination. However, these could suitably be studied using an advanced simulation based approach such as MDS. This chapter details how MD simulation can be used as a research and commercial tool to understand key issues of ultra precision manufacturing research problems and a specific case was addressed by studying diamond machining of silicon carbide. While this is appreciable, there are a lot of challenges and opportunities in this fertile area. For example, the world of MD simulations is dependent on present day computers and the accuracy and reliability of potential energy functions [109]. This presents a limitation: Real-world scale simulation models are yet to be developed. The simulated length and timescales are far shorter than the experimental ones which couples further with the fact that contact loading simulations are typically done in the speed range of a few hundreds of m/sec against the experimental speed of typically about 1 m/sec [17]. Consequently, MD simulations suffer from the spurious effects of high cutting speeds and the accuracy of the simulation results has yet to be fully explored. The development of user-friendly software could help facilitate molecular dynamics as an integral part of computer-aided design and manufacturing to tackle a range of machining problems from all perspectives, including materials science (phase of the material formed due to the sub-surface deformation layer), electronics and optics (properties of the finished machined surface due to the metallurgical transformation in comparison to the bulk material), and mechanical engineering (extent of residual stresses in the machined component) [110]. Overall, this chapter provided key information concerning diamond machining of SiC which is classed as hard, brittle material. From the analysis presented in the earlier sections, MD simulation has helped in understanding the effects of crystal anisotropy in nanometric cutting of 3C-SiC by revealing the atomic-level deformation mechanisms for different crystal orientations and cutting directions. In addition to this, the MD simulation revealed that the material removal mechanism on the (111) surface of 3C-SiC (akin to diamond) is dominated by cleavage. These understandings led to the development of a new approach named the “surface defect machining” method which has the potential to be more effective to implement than ductile mode micro laser assisted machining or conventional nanometric cutting.

Contraction et décontraction des décharges micro-ondes entretenues à la pression atmosphérique

Les colonnes de plasma entretenues par un champ électrique (continu ou alternatif) à haute pression (p > 10 Torr) sont affectées par les phénomènes de contraction (réduction de la section radiale de la décharge) et de filamentation (fragmentation de la section de plasma en plusieurs filaments). La compréhension de ces phénomènes ainsi que le développement d’une méthode pouvant les supprimer demeurent une étape essentielle pour l’optimisation de certains procédés plasma. Dans cette optique, un premier objectif de notre travail était de déterminer les mécanismes à l’origine de la contraction et de la filamentation dans les décharges créées dans des gaz rares. Ainsi, nous avons montré que dans les plasmas micro-ondes contractés la cinétique de la décharge est contrôlée par les ions moléculaires et que la contraction est liée à l’influence du gradient de la température du gaz sur la concentration de ces ions. De plus, nous avons mis en évidence que la filamentation apparaît lorsque l’inhomogénéité radiale du champ électrique devient importante. Dans un second temps, nous avons développé une méthode de décontraction et de défilamentation de la décharge, qui consiste à ajouter à une décharge initiale de gaz rare des traces d’un autre gaz rare de plus faible potentiel d’ionisation. Dans le cas des plasmas décontractés, nous avons démontré que la cinétique de la décharge n’est plus contrôlée par les ions moléculaires, ce qui confirme bien l’importance de ces ions dans la description de la contraction. Pour terminer, nous avons étendu à la pression atmosphérique la technique d’absorption optique de mesure de densité des états métastables et résonnants à l’aide d’une lampe spectrale, ce qui n’avait été réalisé jusqu’ici que pour des pressions inférieures à 10 Torr. Ces états jouent un rôle essentiel dans l’ionisation des décharges contractées alors que dans les décharges décontractées leur désexcitation par les atomes du gaz adjuvant est l’étape fondamentale du processus de changement de cinétique menant à la décontraction.

Some non- linear problems in theoretical physics

An immense variety of problems in theoretical physics are of the non-linear type. Non~linear partial differential equations (NPDE) have almost become the rule rather than an exception in diverse branches of physics such as fluid mechanics, field theory, particle physics, statistical physics and optics, and the construction of exact solutions of these equations constitutes one of the most vigorous activities in theoretical physics today. The thesis entitled ‘Some Non-linear Problems in Theoretical Physics’ addresses various aspects of this problem at the classical level. For obtaining exact solutions we have used mathematical tools like the bilinear operator method, base equation technique and similarity method with emphasis on its group theoretical aspects. The thesis deals with certain methods of finding exact solutions of a number of non-linear partial differential equations of importance to theoretical physics. Some of these new solutions are of relevance from the applications point of view in diverse branches such as elementary particle physics, field theory, solid state physics and non-linear optics and give some insight into the stable or unstable behavior of dynamical Systems The thesis consists of six chapters.

Studies on the interaction of two level atoms with quantized electromagnetic field

The present study described about the interaction of a two level atom and squeezed field with time varying frequency. By applying a sinusoidal variation in the frequency of the field, the randomness in population inversion is reduced and the collapses and periodic revivals are regained. Quantum optics is an emerging field in physics which mainly deals with the interaction of atoms with quantised electromagnetic fields. Jaynes-Cummings Model (JCM) is a key model among them, which describes the interaction between a two level atom and a single mode radiation field. Here the study begins with a brief history of light, atom and their interactions. Also discussed the interaction between atoms and electromagnetic fields. The study suggest a method to manipulate the population inversion due to interaction and control the randomness in it, by applying a time dependence on the frequency of the interacting squeezed field.The change in behaviour of the population inversion due to the presence of a phase factor in the applied frequency variation is explained here.This study also describes the interaction between two level atom and electromagnetic field in nonlinear Kerr medium. It deals with atomic and field state evolution in a coupled cavity system. Our results suggest a new method to control and manipulate the population of states in two level atom radiation interaction,which is very essential for quantum information processing.We have also studied the variation of atomic population inversion with time, when a two level atom interacts with light field, where the light field has a sinusoidal frequency variation with a constant phase. In both coherent field and squeezed field cases, the population inversion variation is completely different from the phase zero frequency modulation case. It is observed that in the presence of a non zero phase φ, the population inversion oscillates sinusoidally.Also the collapses and revivals gradually disappears when φ increases from 0 to π/2. When φ = π/2 the evolution of population inversion is identical to the case when a two level atom interacts with a Fock state. Thus, by applying a phase shifted frequency modulation one can induce sinusoidal oscillations of atomic inversion in linear medium, those normally observed in Kerr medium. We noticed that the entanglement between the atom and field can be controlled by varying the period of the field frequency fluctuations. The system has been solved numerically and the behaviour of it for different initial conditions and different susceptibility values are analysed. It is observed that, for weak cavity coupling the effect of susceptibility is minimal. In cases of strong cavity coupling, susceptibility factor modifies the nature in which the probability oscillates with time. Effect of susceptibility on probability of states is closely related to the initial state of the system.

Synthesis, Characterization and Applications of Hybrid Nanocomposites of TiO2 With Conducting Polymers

A nanocomposite is a multiphase solid material where one of the phases has one, two or three dimensions of less than 100 nanometers (nm), or structures having nano-scale repeat distances between the different phases that make up the material. In the broadest sense this definition can include porous media, colloids, gels and copolymers, but is more usually taken to mean the solid combination of a bulk matrix and nano-dimensional phase(s) differing in properties due to dissimilarities in structure and chemistry. The mechanical, electrical, thermal, optical, electrochemical, catalytic properties of the nanocomposite will differ markedly from that of the component materials. Size limits for these effects have been proposed, <5 nm for catalytic activity, <20 nm for making a hard magnetic material soft, <50 nm for refractive index changes, and <100 nm for achieving superparamagnetism, mechanical strengthening or restricting matrix dislocation movement. Conducting polymers have attracted much attention due to high electrical conductivity, ease of preparation, good environmental stability and wide variety of applications in light-emitting, biosensor chemical sensor, separation membrane and electronic devices. The most widely studied conducting polymers are polypyrrole, polyaniline, polythiophene etc. Conducting polymers provide tremendous scope for tuning of their electrical conductivity from semiconducting to metallic region by way of doping and are organic electro chromic materials with chemically active surface. But they are chemically very sensitive and have poor mechanical properties and thus possessing a processibility problem. Nanomaterial shows the presence of more sites for surface reactivity, they possess good mechanical properties and good dispersant too. Thus nanocomposites formed by combining conducting polymers and inorganic oxide nanoparticles possess the good properties of both the constituents and thus enhanced their utility. The properties of such type of nanocomposite are strongly depending on concentration of nanomaterials to be added. Conducting polymer composites is some suitable composition of a conducting polymer with one or more inorganic nanoparticles so that their desirable properties are combined successfully. The composites of core shell metal oxide particles-conducting polymer combine the electrical properties of the polymer shell and the magnetic, optical, electrical or catalytic characteristics of the metal oxide core, which could greatly widen their applicability in the fields of catalysis, electronics and optics. Moreover nanocomposite material composed of conducting polymers & oxides have open more field of application such as drug delivery, conductive paints, rechargeable batteries, toners in photocopying, smart windows, etc.The present work is mainly focussed on the synthesis, characterization and various application studies of conducting polymer modified TiO2 nanocomposites. The conclusions of the present work are outlined below, Mesoporous TiO2 was prepared by the cationic surfactant P123 assisted hydrothermal synthesis route and conducting polymer modified TiO2 nanocomposites were also prepared via the same technique. All the prepared systems show XRD pattern corresponding to anatase phase of TiO2, which means that there is no phase change occurring even after conducting polymer modification. Raman spectroscopy gives supporting evidence for the XRD results. It also confirms the incorporation of the polymer. The mesoporous nature and surface area of the prepared samples were analysed by N2 adsorption desorption studies and the mesoporous ordering can be confirmed by low angle XRD measurementThe morphology of the prepared samples was obtained from both SEM & TEM. The elemental analysis of the samples was performed by EDX analysisThe hybrid composite formation is confirmed by FT-IR spectroscopy and X-ray photoelectron spectroscopyAll the prepared samples have been used for the photocatalytic degradation of dyes, antibiotic, endocrine disruptors and some other organic pollutants. Photocatalytic antibacterial activity studies were also performed using the prepared systemsAll the prepared samples have been used for the photocatalytic degradation of dyes, antibiotic, endocrine disruptors and some other organic pollutants. Photocatalytic antibacterial activity studies were also performed using the prepared systems Polyaniline modified TiO2 nanocomposite systems were found to have good antibacterial activity. Thermal diffusivity studies of the polyaniline modified systems were carried out using thermal lens technique. It is observed that as the amount of polyaniline in the composite increases the thermal diffusivity also increases. The prepared systems can be used as an excellent coolant in various industrial purposes. Nonlinear optical properties (3rd order nonlinearity) of the polyaniline modified systems were studied using Z scan technique. The prepared materials can be used for optical limiting Applications. Lasing studies of polyaniline modified TiO2 systems were carried out and the studies reveal that TiO2 - Polyaniline composite is a potential dye laser gain medium.

Relativistische vier und zwei Spinor Finite Elemente Berechnungen zweiatomiger Moleküle

Der Vielelektronen Aspekt wird in einteilchenartigen Formulierungen berücksichtigt, entweder in Hartree-Fock Näherung oder unter dem Einschluß der Elektron-Elektron Korrelationen durch die Dichtefunktional Theorie. Da die Physik elektronischer Systeme (Atome, Moleküle, Cluster, Kondensierte Materie, Plasmen) relativistisch ist, habe ich von Anfang an die relativistische 4 Spinor Dirac Theorie eingesetzt, in jüngster Zeit aber, und das wird der hauptfortschritt in den relativistischen Beschreibung durch meine Promotionsarbeit werden, eine ebenfalls voll relativistische, auf dem sogenannten Minimax Prinzip beruhende 2-Spinor Theorie umgesetzt. Im folgenden ist eine kurze Beschreibung meiner Dissertation: Ein wesentlicher Effizienzgewinn in der relativistischen 4-Spinor Dirac Rechnungen konnte durch neuartige singuläre Koordinatentransformationen erreicht werden, so daß sich auch noch für das superschwere Th2 179+ hächste Lösungsgenauigkeiten mit moderatem Computer Aufwand ergaben, und zu zwei weiteren interessanten Veröffentlichungen führten (Publikationsliste). Trotz der damit bereits ermöglichten sehr viel effizienteren relativistischen Berechnung von Molekülen und Clustern blieben diese Rechnungen Größenordnungen aufwendiger als entsprechende nicht-relativistische. Diese behandeln das tatsächliche (relativitische) Verhalten elektronischer Systeme nur näherungsweise richtig, um so besser jedoch, je leichter die beteiligten Atome sind (kleine Kernladungszahl Z). Deshalb habe ich nach einem neuen Formalismus gesucht, der dem möglichst gut Rechnung trägt und trotzdem die Physik richtig relativistisch beschreibt. Dies gelingt durch ein 2-Spinor basierendes Minimax Prinzip: Systeme mit leichten Atomen sind voll relativistisch nunmehr nahezu ähnlich effizient beschrieben wie nicht-relativistisch, was natürlich große Hoffnungen für genaue (d.h. relativistische) Berechnungen weckt. Es ergab sich eine erste grundlegende Veröffentlichung (Publikationsliste). Die Genauigkeit in stark relativistischen Systemen wie Th2 179+ ist ähnlich oder leicht besser als in 4-Spinor Dirac-Formulierung. Die Vorteile der neuen Formulierung gehen aber entscheidend weiter: A. Die neue Minimax Formulierung der Dirac-Gl. ist frei von spuriosen Zuständen und hat keine positronischen Kontaminationen. B. Der Aufwand ist weit reduziert, da nur ein 1/3 der Matrix Elemente gegenüber 4-Spinor noch zu berechnen ist, und alle Matrixdimensionen Faktor 2 kleiner sind. C. Numerisch verhält sich die neue Formulierung ähnlilch gut wie die nichtrelativistische Schrödinger Gleichung (Obwohl es eine exakte Formulierung und keine Näherung der Dirac-Gl. ist), und hat damit bessere Konvergenzeigenschaften als 4-Spinor. Insbesondere die Fehlerwichtung (singulärer und glatter Anteil) ist in 2-Spinor anders, und diese zeigt die guten Extrapolationseigenschaften wie bei der nichtrelativistischen Schrödinger Gleichung. Die Ausweitung des Anwendungsbereichs von (relativistischen) 2-Spinor ist bereits in FEM Dirac-Fock-Slater, mit zwei Beispielen CO und N2, erfolgreich gemacht. Weitere Erweiterungen sind nahezu möglich. Siehe Minmax LCAO Nährung.

Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3

A general reduced dimensionality finite field nuclear relaxation method for calculating vibrational nonlinear optical properties of molecules with large contributions due to anharmonic motions is introduced. In an initial application to the umbrella (inversion) motion of NH3 it is found that difficulties associated with a conventional single well treatment are overcome and that the particular definition of the inversion coordinate is not important. Future applications are described