Importance of the embedding environment on the strain within small rings in siliceous materials

The effect of the local environment on the energetic strain within small (SiO)N rings (with N=2,3) in silica materials is investigated via periodic model systems employing density functional calculations. Through comparison of the energies of various nonterminated systems containing small rings in strained and relatively unstrained environments, with alpha quartz, we demonstrate how small ring strain is affected by the nature of the embedding environment. We compare our findings with numerous previously reported calculations, often predicting significantly different small-ring strain energies, leading to a critical assessment of methods of calculating accurate localized ring energies. The results have relevance for estimates of the strain-induced response (e.g., chemical, photo, and radio) of small silica rings, and the propensity for them to form in bulk glasses, thin films, and nanoclusters.

“Studies on short polyester fiber - polyurethane elastomer composite with different interfacial bonding agents”

The work presented in this thesis is regarding the development and evaluation of new bonding agents for short polyester fiber - polyurethane elastomer composites. The conventional bonding system based on hexamethylenetetramine, resorcinol and hydrated silica was not effective as a bonding agent for the composite, as the water eliminated during the formation of the RF resin hydrolysed the urethane linkages. Four bonding agents based on MDI/'I‘DI and polypropyleneglycol, propyleneglycol and glycerol were prepared and the composite recipe was optimised with respect to the cure characteristics and mechanical properties. The flow properties, stress relaxation pattern and the thermal degradation characteristics of the composites containing different bonding agents were then studied in detail to evaluate the new bonding systems. The optimum loading of resin was 5 phr and the ratio of the -01 to isocyanate was 1:1. The cure characteristics showed that the optimum combination of cure rate and processability was given by the composite with the resin based on polypropyleneglycol/ glycerol/ 4,4’diphenylmethanediisocynate (PPG/GL/MDI). From the rheological studies of the composites with and without bonding agents it was observed that all the composites showed pseudoplastic nature and the activation energy of flow of the composite was not altered by the presence of bonding agents. Mechanical properties such as tensile strength, modulus, tear resistance and abrasion resistance were improved in the presence of bonding agents and the effect was more pronounced in the case of abrasion resistance. The composites based on MDI/GL showed better initial properties while composites with resins based on MDI/PPG showed better aging resistance. Stress relaxation showed a multistage relaxation behaviour for the composite. Within the-strain levels studied, the initial rate of relaxation was higher and the cross over time was lesser for the composite containing bonding agents. The bonding agent based on MDI/PPG/GL was found to be a better choice for improving stress relaxation characteristics with better interfacial bonding. Thennogravimetirc analysis showed that the presence of fiber and bonding agents improved the thennal stability of the polyurethane elastomer marginally and it was maximum in the case of MDI / GL based bonding agents. The kinetics of degradation was not altered by the presence of bonding agents

Isolation of a pathogenic strain of Vibrio alginolyticus from necrotic larvae of Macrobrachium rosenbergii (de Man)

Giant freshwater prawn, Macrobrachium rosenbergii (de Man), is an important commercial species with considerable export value, ideal for cultivation under low saline conditions and in freshwater zones (Kurup 1994). However, despite more than a decade of research on its larval production systems, vibriosis still hampers seed production resulting in high mortality rates. Among the different species of vibrios, Vibrio alginolyticus has been isolated frequently from diseased shrimp as the aetiological agent of vibriosis and has been described as a principal pathogen of both penaeids and nonpenaeids (Lightner 1988; Baticados, Cruz-Lacierda, de la Cruz, Duremdez-Fernandez, Gacutan, Lavilla- Pitogo & Lio-Po 1990; Mohney, Lightner & Bell 1994; Lee, Yu, Chen, Yang & Liu 1996). Vibrio fluvialis, V. alginolyticus, V. cholerae non-O1 (Fujioka & Greco 1984), Aeromonas liquifaciens and V. anguillarum (Colorni 1985) have been isolated from the larvae of M. rosenbergii. A profound relationship between the abundance of members of the family Vibrionaceae and larval mortality (Singh 1990) and the predominance of Vibrio in eggs, larvae and post-larvae of M. rosenbergii (Hameed, Rahaman, Alagan & Yoganandhan 2003) was reported. The present paper reports the isolation, characterization, pathogenicity and antibiotic sensitivity of V. alginolyticus associated with M. rosenbergii larvae during an occurrence of severe mass mortality at the ninth larval stage.

Strain induced anomalous red shift in mesoscopic iron oxide prepared by a novel technique

Nano magnetic oxides are promising candidates for high density magnetic storage and other applications. Nonspherical mesoscopic iron oxide particles are also candidate materials for studying the shape, size and strain induced modifications of various physical properties viz. optical, magnetic and structural. Spherical and nonspherical iron oxides having an aspect ratio, ~2, are synthesized by employing starch and ethylene glycol and starch and water, respectively by a novel technique. Their optical, structural, thermal and magnetic properties are evaluated. A red shift of 0⋅24 eV is observed in the case of nonspherical particles when compared to spherical ones. The red shift is attributed to strain induced changes in internal pressure inside the elongated iron oxide particles. Pressure induced effects are due to the increased overlap of wave functions. Magnetic measurements reveal that particles are superparamagnetic. The marked increase in coercivity in the case of elongated particles is a clear evidence for shape induced anisotropy. The decreased specific saturation magnetization of the samples is explained on the basis of weight percentage of starch, a nonmagnetic component and is verified by TGA and FTIR studies. This technique can be modified for tailoring the aspect ratio and these particles are promising candidates for drug delivery and contrast enhancement agents in magnetic resonance imaging

Characterization of Bacteriocins from Bacillus licheniformis strain BTHT8 and Bacillus subtilis strain BTFK101 isolated from marine sediment

Pathogenic microorganisms such as Bacillus cereus, Listeria Monocytogenes and Staphylococcus sp have caused serious diseases, and consequently contributed to considerable economic loss in the food and agricultural industries. Antibiotics have been practically used to treat these pathogens since penicillin G was discovered more than half a century ago. Many different types of antibiotics have been discovered or synthesized to control pathogenic microorganisms. Repetitive use and misuse of antibiotics by the agricultural and pharmaceutical industries have caused the emergence of multidrug-resistant microorganisms, even to the strongest antibiotics currently available; therefore, the rapid development of more effective antimicrobial compounds is required to keep pace with demand. Bacteria were isolated from marine water and sediment samples collected from various locations off the coast of Cochin and salt pans of Tuticorin using pour plate technique. One hundred and twelve isolates were obtained. Seventeen isolates exhibiting antimicrobial activity were segregated after primary screening. The secondary screening which was aimed at selection of bacteria that produce proteinaceous inhibitory compounds, helped to select five strains viz. BTFK101, BTHT8, BTKM4, BTEK16 and BTSB22. The five isolates inhibited the growth of six Gram positive test organisms viz. B. cereus, B. circulans, B. coagulans, B. pumilus, Staphylococcus aureus and Clostridium perfringens. After quantitative estimation of the bacteriocin production, the two strains BTFK101 and BTHT8 were selected for further study.

Tailoring Magnetic Properties of Co-Fe Thin Films by Topographical Modifications Using Thermal Annealing and Swift Heavy Ion Irradiation and Fabrication of Magnetoelectric Multilayers for Device Applications

Magnetism and magnetic materials have been playing a lead role in improving the quality of life. They are increasingly being used in a wide variety of applications ranging from compasses to modern technological devices. Metallic glasses occupy an important position among magnetic materials. They assume importance both from a scientific and an application point of view since they represent an amorphous form of condensed matter with significant deviation from thermodynamic equilibrium. Metallic glasses having good soft magnetic properties are widely used in tape recorder heads, cores of high-power transformers and metallic shields. Superconducting metallic glasses are being used to produce high magnetic fields and magnetic levitation effect. Upon heat treatment, they undergo structural relaxation leading to subtle rearrangements of constituent atoms. This leads to densification of amorphous phase and subsequent nanocrystallisation. The short-range structural relaxation phenomenon gives rise to significant variations in physical, mechanical and magnetic properties. Magnetic amorphous alloys of Co-Fe exhibit excellent soft magnetic properties which make them promising candidates for applications as transformer cores, sensors, and actuators. With the advent of microminiaturization and nanotechnology, thin film forms of these alloys are sought after for soft under layers for perpendicular recording media. The thin film forms of these alloys can also be used for fabrication of magnetic micro electro mechanical systems (magnetic MEMS). In bulk, they are drawn in the form of ribbons, often by melt spinning. The main constituents of these alloys are Co, Fe, Ni, Si, Mo and B. Mo acts as the grain growth inhibitor and Si and B facilitate the amorphous nature in the alloy structure. The ferromagnetic phases such as Co-Fe and Fe-Ni in the alloy composition determine the soft magnetic properties. The grain correlation length, a measure of the grain size, often determines the soft magnetic properties of these alloys. Amorphous alloys could be restructured in to their nanocrystalline counterparts by different techniques. The structure of nanocrystalline material consists of nanosized ferromagnetic crystallites embedded in an amorphous matrix. When the amorphous phase is ferromagnetic, they facilitate exchange coupling between nanocrystallites. This exchange coupling results in the vanishing of magnetocrystalline anisotropy which improves the soft magnetic properties. From a fundamental perspective, exchange correlation length and grain size are the deciding factors that determine the magnetic properties of these nanocrystalline materials. In thin films, surfaces and interfaces predominantly decides the bulk property and hence tailoring the surface roughness and morphology of the film could result in modified magnetic properties. Surface modifications can be achieved by thermal annealing at various temperatures. Ion irradiation is an alternative tool to modify the surface/structural properties. The surface evolution of a thin film under swift heavy ion (SHI) irradiation is an outcome of different competing mechanism. It could be sputtering induced by SHI followed by surface roughening process and the material transport induced smoothening process. The impingement of ions with different fluence on the alloy is bound to produce systematic microstructural changes and this could effectively be used for tailoring magnetic parameters namely coercivity, saturation magnetization, magnetic permeability and remanence of these materials. Swift heavy ion irradiation is a novel and an ingenious tool for surface modification which eventually will lead to changes in the bulk as well as surface magnetic property. SHI has been widely used as a method for the creation of latent tracks in thin films. The bombardment of SHI modifies the surfaces or interfaces or creates defects, which induces strain in the film. These changes will have profound influence on the magnetic anisotropy and the magnetisation of the specimen. Thus inducing structural and morphological changes by thermal annealing and swift heavy ion irradiation, which in turn induce changes in the magnetic properties of these alloys, is one of the motivation of this study. Multiferroic and magneto-electrics is a class of functional materials with wide application potential and are of great interest to material scientists and engineers. Magnetoelectric materials combine both magnetic as well as ferroelectric properties in a single specimen. The dielectric properties of such materials can be controlled by the application of an external magnetic field and the magnetic properties by an electric field. Composites with magnetic and piezo/ferroelectric individual phases are found to have strong magnetoelectric (ME) response at room temperature and hence are preferred to single phasic multiferroic materials. Currently research in this class of materials is towards optimization of the ME coupling by tailoring the piezoelectric and magnetostrictive properties of the two individual components of ME composites. The magnetoelectric coupling constant (MECC) (_ ME) is the parameter that decides the extent of interdependence of magnetic and electric response of the composite structure. Extensive investigates have been carried out in bulk composites possessing on giant ME coupling. These materials are fabricated by either gluing the individual components to each other or mixing the magnetic material to a piezoelectric matrix. The most extensively investigated material combinations are Lead Zirconate Titanate (PZT) or Lead Magnesium Niobate-Lead Titanate (PMNPT) as the piezoelectric, and Terfenol-D as the magnetostrictive phase and the coupling is measured in different configurations like transverse, longitudinal and inplane longitudinal. Fabrication of a lead free multiferroic composite with a strong ME response is the need of the hour from a device application point of view. The multilayer structure is expected to be far superior to bulk composites in terms of ME coupling since the piezoelectric (PE) layer can easily be poled electrically to enhance the piezoelectricity and hence the ME effect. The giant magnetostriction reported in the Co-Fe thin films makes it an ideal candidate for the ferromagnetic component and BaTiO3 which is a well known ferroelectric material with improved piezoelectric properties as the ferroelectric component. The multilayer structure of BaTiO3- CoFe- BaTiO3 is an ideal system to understand the underlying fundamental physics behind the ME coupling mechanism. Giant magnetoelectric coupling coefficient is anticipated for these multilayer structures of BaTiO3-CoFe-BaTiO3. This makes it an ideal candidate for cantilever applications in magnetic MEMS/NEMS devices. SrTiO3 is an incipient ferroelectric material which is paraelectric up to 0K in its pure unstressed form. Recently few studies showed that ferroelectricity can be induced by application of stress or by chemical / isotopic substitution. The search for room temperature magnetoelectric coupling in SrTiO3-CoFe-SrTiO3 multilayer structures is of fundamental interest. Yet another motivation of the present work is to fabricate multilayer structures consisting of CoFe/ BaTiO3 and CoFe/ SrTiO3 for possible giant ME coupling coefficient (MECC) values. These are lead free and hence promising candidates for MEMS applications. The elucidation of mechanism for the giant MECC also will be the part of the objective of this investigation.

Zur Verbesserung des Ermüdungsverhaltens des austenitischen Stahls X5CrNi18-10 im Temperaturbereich 25-600°C durch mechanische Randschichtverfestigungsverfahren

Die technischen Oberflächen werden oft als Bauteilversagungsorte definiert. Deswegen ist eine optimale Ausnutzung der Werkstoffeigenschaften ohne mechanische Oberflächenbehandlungsverfahren nicht mehr wegzudenken. Mechanische Randschichtoptimierungsverfahren sind vergleichsweise einfach, Kosten sparend und hocheffektiv. Gerade das Festwalzen wird wegen seiner günstigen Auswirkungen wie die exzellente Oberflächengüte, die hohen Druckeigenspannungen sowie die hohe Oberflächenverfestigung zunehmend an Bedeutung gewinnen. Außerdem wird durch das Festwalzen in einigen Legierungen eine nanokristalline Oberflächenschicht gebildet. Diese brillanten Eigenschaften führen nach einer mechanischen Oberflächenbehandlung zur Erhöhung des Werkstoffwiderstandes unter anderem gegen Verschleiß, Spannungsrisskorrosion und insbesondere zur Steigerung der Schwingfestigkeit. Ein etabliertes Beispiel zur Steigerung der Schwingfestigkeit ist das Festwalzen von Achsen und Kurbelwellen. Auch solche komplexen Komponenten wie Turbinenschaufeln werden zur Schwingfestigkeitssteigerung laserschockverfestigt oder festgewalzt. Die Laserschockverfestigung ist ein relativ neues Verfahren auf dem Gebiet der mechanischen Oberflächenbehandlungen, das z.B. bereits in der Flugturbinenindustrie Anwendung fand und zur Schwingfestigkeitsverbesserung beiträgt. Das Verfahrensprinzip besteht darin, dass ein kurzer Laserimpuls auf die zu verfestigende, mit einer Opferschicht versehene Materialoberfläche fokussiert wird. Das Auftreffen des Laserimpulses auf der verwendeten Opferschicht erzeugt ein expandierendes Plasma, welches eine Schockwelle in randnahen Werkstoffbereichen erzeugt, die elastisch-plastische Verformungen bewirkt. Eine konsekutive Wärmebehandlung, Auslagerung nach dem Festwalzen, nutzt den statischen Reckalterungseffekt. Hierdurch werden die Mikrostrukturen stabilisiert. Die Änderung der Mikrostrukturen kann jedoch zu einer beträchtlichen Abnahme der mittels Festwalzen entstandenen Druckeigenspannungen und der Kaltverfestigungsrate führen. Das Festwalzen bei erhöhter Temperatur bietet eine weitere Möglichkeit die Schwingfestigkeit von metallischen Werkstoffen zu verbessern. Die Mikrostruktur wird durch den Effekt der dynamischen Reckalterung stabilisiert. Die Effekte beim Festwalzen bei erhöhten Temperaturen sind ähnlich dem Warmstrahlen. Das Festwalzen erzeugt Oberflächenschichten mit sehr stabilen Kaltverfestigungen und Druckeigenspannungen. Diese Strukturen haben viele Vorteile im Vergleich zu den durch rein mechanische Verfahren erzeugten Strukturen in Bezug auf die Schwingfestigkeit und die Stabilität der Eigenspannungen. Die Aufgabe der vorliegenden Dissertation war es, Verfahren zur Verbesserung der Schwingfestigkeit im Temperaturbereich zwischen Raumtemperatur und 600 °C zu erforschen. Begleitende mikrostrukturelle sowie röntgenographische Untersuchungen sollen zum Verständnis der Ursachen der Verbesserung beitragen. Für diese Arbeit wurde der in der Praxis häufig verwendete Modellwerkstoff X5CrNi18-10 ausgewählt. Als Randschichtverfestigungsverfahren wurden das Festwalzen, eine Kombination der mechanischen und thermischen, thermomechanischen Verfahren auf der Basis des Festwalzens und eine Laserschockverfestigung verwendet.

Reduced L_1 level width and Coster-Kronig yields by relaxation and continuum interactions in atomic zinc

Calculations of the level width \gamma( L_1) and the f_12 and f_13 Coster-Kronig yields for atomic zinc have been performed with Dirac-Fock wave functions. For \gamma(L_1), a large deviation between theory and evaluated data exists. We include the incomplete orthogonality of the electron orbitals as well as the interchannel interaction of the decaying states. Orbital relaxation reduces the total rates in all groups of the electron-emission spectrum by about 10-20 %. Different, however, is the effect of the continuum interaction. The L_1-L_23X Coster-Kronig part of the spectrum is definitely reduced in its intensity, whereas the MM and MN spectra are slightly enhanced. This results in a reduction of Coster-Kronig yields, where for medium and heavy elements considerable discrepancies have been found in comparison to relativistic theory. Briefly, we discuss the consequences of our calculations for heavier elements.

Interchannel interactions and relaxation in the 2p auger spectra of Mg-like ions

Relativistic Auger rates for the 2p spectra of Mg-like ions have been calculated in the atomic range 13 < Z < 36. We used the multiconfiguration Dirac-Fock method but beyond a simple frozen-orbital approach we include also relaxation for the bound electrons and the interchannel interaction between the continuum states. Both effects may alter the individual transition rates remarkably. This is analysed for a few selected states within the isoelectronic sequence. Weak transitions within the 2p spectra can be changed by an order of magnitude because of the continuum coupling. The influence of both effects for higher-Z ions is reduced but still remain visible.

"A Sequence in Subdomain 2 of DBL1a of Plasmodium falciparum Erythrocyte Membrane Protein 1 Induces Strain Transcending Antibodies"

Immunity to severe malaria is the first level of immunity acquired to Plasmodium falciparum. Antibodies to the variant antigen PfEMP1 (P. falciparum erythrocyte membrane protein 1) present at the surface of the parasitized red blood cell (pRBC) confer protection by blocking microvascular sequestration. Here we have generated antibodies to peptide sequences of subdomain 2 of PfEMP1-DBL1a previously identified to be associated with severe or mild malaria. A set of sera generated to the amino acid sequence KLQTLTLHQVREYWWALNRKEVWKA, containing the motif ALNRKE, stained the live pRBC. 50% of parasites tested (7/14) were positive both in flow cytometry and immunofluorescence assays with live pRBCs including both laboratory strains and in vitro adapted clinical isolates. Antibodies that reacted selectively with the sequence REYWWALNRKEVWKA in a 15-mer peptide array of DBL1a-domains were also found to react with the pRBC surface. By utilizing a peptide array to map the binding properties of the elicited anti-DBL1a antibodies, the amino acids WxxNRx were found essential for antibody binding. Complementary experiments using 135 degenerate RDSM peptide sequences obtained from 93 Ugandan patient-isolates showed that antibody binding occurred when the amino acids WxLNRKE/D were present in the peptide. The data suggests that the ALNRKE sequence motif, associated with severe malaria, induces strain-transcending antibodies that react with the pRBC surface

A sequence in subdomain 2 of DBL1 alpha of plasmodium falciparum erythrocyte membrane protein 1 induces strain transcending antibodies

Immunity to severe malaria is the first level of immunity acquired to Plasmodium falciparum. Antibodies to the variant antigen PfEMP1 (P. falciparum erythrocyte membrane protein 1) present at the surface of the parasitized red blood cell (pRBC) confer protection by blocking microvascular sequestration. Here we have generated antibodies to peptide sequences of subdomain 2 of PfEMP1-DBL1 alpha previously identified to be associated with severe or mild malaria. A set of sera generated to the amino acid sequence KLQTLTLHQVREYWWALNRKEVWKA, containing the motif ALNRKE, stained the live pRBC. 50% of parasites tested (7/14) were positive both in flow cytometry and immunofluorescence assays with live pRBCs including both laboratory strains and in vitro adapted clinical isolates. Antibodies that reacted selectively with the sequence REYWWALNRKEVWKA in a 15-mer peptide array of DBL1 alpha-domains were also found to react with the pRBC surface. By utilizing a peptide array to map the binding properties of the elicited anti-DBL1 alpha antibodies, the amino acids WxxNRx were found essential for antibody binding. Complementary experiments using 135 degenerate RDSM peptide sequences obtained from 93 Ugandan patient-isolates showed that antibody binding occurred when the amino acids WxLNRKE/D were present in the peptide. The data suggests that the ALNRKE sequence motif, associated with severe malaria, induces strain-transcending antibodies that react with the pRBC surface.

Strain longitudinal global para la detección de estenosis coronaria significativa en pacientes con infarto agudo del miocardio

Introducción: La evaluación de la función miocárdica global y regional juega una papel crítico en el diagnóstico y manejo de los pacientes con enfermedad coronaria con importantes implicaciones pronosticas, las nuevas técnicas ecocardiográficas como la evaluación del STRAIN han sido validadas como una herramienta objetiva, comprehensiva y precisa para evaluar dichos parámetros. Objetivo: Determinar la capacidad del strain global longitudinal para la detección de estenosis coronaria significativa, número de territorios comprometidos y territorio anatómico del vaso culpable; en pacientes sin antecedentes de enfermedad coronaria previa con infarto agudo del miocardio. Diseño: estudio de pruebas diagnósticas retrospectivo en el que se utilizó como gold estándar la angiografía coronaria, se seleccionaron 64 pacientes con ecocardiograma transtorácico previo a la angiografía coronaria. Resultados: Se demostró una exactitud intermedia del strain global longitudinal para detectar estenosis coronaria por análisis de curvas ROC, con un área bajo la curva de 0,78 p= 0,000 (IC 0,6; 1,0), Una sensibilidad de 96.5% (91.7%, 101.3%), especificidad 40.0% (9.6%, 70.4%) y una prevalencia real del enfermedad coronaria de 85.1% (76.5%, 93.6%) Conclusiones: La medición de la función global y regional por medio del strain global longitudinal identifica pacientes con infarto agudo del miocardio que tienen estenosis coronaria significativa, número de territorios afectados, y la distribución anatómica de los posibles vasos culpables, sin embargo hay que tener precaución en su uso que sólo se limite a escenarios en donde pueda ser interpretado adecuadamente. Palabras clave: strain global bidimensional, detección de estenosis coronaria significativa, infarto del miocardio.

Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing

A simple extended finite field nuclear relaxation procedure for calculating vibrational contributions to degenerate four-wave mixing (also known as the intensity-dependent refractive index) is presented. As a by-product one also obtains the static vibrationally averaged linear polarizability, as well as the first and second hyperpolarizability. The methodology is validated by illustrative calculations on the water molecule. Further possible extensions are suggested