Computer simulation of multi-elemental fusion reactor materials

Thermonuclear fusion is a sustainable energy solution, in which energy is produced using similar processes as in the sun. In this technology hydrogen isotopes are fused to gain energy and consequently to produce electricity. In a fusion reactor hydrogen isotopes are confined by magnetic fields as ionized gas, the plasma. Since the core plasma is millions of degrees hot, there are special needs for the plasma-facing materials. Moreover, in the plasma the fusion of hydrogen isotopes leads to the production of high energetic neutrons which sets demanding abilities for the structural materials of the reactor. This thesis investigates the irradiation response of materials to be used in future fusion reactors. Interactions of the plasma with the reactor wall leads to the removal of surface atoms, migration of them, and formation of co-deposited layers such as tungsten carbide. Sputtering of tungsten carbide and deuterium trapping in tungsten carbide was investigated in this thesis. As the second topic the primary interaction of the neutrons in the structural material steel was examined. As model materials for steel iron chromium and iron nickel were used. This study was performed theoretically by the means of computer simulations on the atomic level. In contrast to previous studies in the field, in which simulations were limited to pure elements, in this work more complex materials were used, i.e. they were multi-elemental including two or more atom species. The results of this thesis are in the microscale. One of the results is a catalogue of atom species, which were removed from tungsten carbide by the plasma. Another result is e.g. the atomic distributions of defects in iron chromium caused by the energetic neutrons. These microscopic results are used in data bases for multiscale modelling of fusion reactor materials, which has the aim to explain the macroscopic degradation in the materials. This thesis is therefore a relevant contribution to investigate the connection of microscopic and macroscopic radiation effects, which is one objective in fusion reactor materials research.

Vesicle and Stable Monolayer Formation from Simple ``Click'' Chemistry Adducts in Water

Click chemistry has been successfully extended into the field of molecular design of novel amphiphatic adducts. After their syntheses and characterizations, we have studied their aggregation properties in aqueous medium. Each of these adducts forms stable suspensions in water. These suspensions have been characterized by dynamic light scattering (DLS) studies and transmission electron microscopy (TEM). The presence of inner aqueous compartments in such aggregates has been demonstrated using dye (methylene blue) entrapment studies. These aggregates have been further characterized using X-ray diffraction (XRD), which indicates the existence of bilayer structures in them. Therefore, the resulting aggregates could be described as vesicles. The temperature-induced order-to-disorder transitions of the vesicular aggregates and the accompanying changes in their packing and hydration have been examined using high-sensitivity differential scanning calorimetry, fluorescence anisotropy, and generalized polarization measurements using appropriate membrane-soluble probe, 1,6-diphenylhexatriene, and Paldan, respectively. The findings of these studies are consistent with each other in terms of the apparent phase transition temperatures. Langmuir monolayer studies confirmed that these click adducts also form stable monolayers on buffered aqueous subphase at the air-water interface.

Synthesis, redox and electrochemical properties of new anthraquinone-attached micelle- and vesicle-forming cationic amphiphiles

Three new cationic amphiphiles bearing anthraquinone moieties at the polar headgroup region were synthesized, The single-chain amphiphile, N,N-dimethyl-N-octadecyl-N-(9,10-dihydro dioxoanthracen-2-ylmethyl)ammonium bromide 1, in the presence of cetyltrimethylammonium bromide upon dispersion in water gave co-micellar aggregates containing covalently attached anthraquinone residues at the polar aqueous interfaces. The other two double-chain amphiphiles, N,N-dioctadecyl-N-methyl-N-(9,10-dihydro-9,10-dioxoanthracen-2-ylmethyl)ammonium bromide 2 and N,N-dimethyl-N-(1,2-bispalmitoyloxypropanyl)-N-(9,10-dihydro-9,10-dioxanthracen-2-ylmethyl)ammonium bromide 3, however, on dispersion in aqueous media produced vesicular aggregates. The critical temperatures for the gel to liquid-crystalline-like phase transition processes for the vesicular systems were determined by following temperature-dependent changes in the ratios of keto-enol tautomeric forms of benzoylacetanilide doped within respective. vesicular assemblies. The redox chemistry of the these supramolecular assemblies was also studied by following the time-dependent changes in the ITV-VIS absorption spectroscopy in the presence of exogenous reducing or oxidizing agents, Electrochemical studies using glassy carbon electrodes reveal that redox-active amphiphiles adsorb on to the glassy carbon surfaces to form electroactive deposits when dipped into aqueous suspensions of either of these aggregates irrespective of the micellar or vesicular nature of the dispersions.

Fusion of Complementary Online and Offline Strategies for Recognition of Handwritten Kannada Characters

This work describes an online handwritten character recognition system working in combination with an offline recognition system. The online input data is also converted into an offline image, and parallely recognized by both online and offline strategies. Features are proposed for offline recognition and a disambiguation step is employed in the offline system for the samples for which the confidence level of the classifier is low. The outputs are then combined probabilistically resulting in a classifier out-performing both individual systems. Experiments are performed for Kannada, a South Indian Language, over a database of 295 classes. The accuracy of the online recognizer improves by 11% when the combination with offline system is used.

Vesicle formation from dimeric surfactants through ion-pairing. Adjustment of polar headgroup separation leads to control over vesicular thermotropic properties

Eight new vesicle-forming dimeric surfactants are synthesized: the polar headgroup separation in such dimeric amphiphiles strongly influences their vesicular thermotropic phase-transition behaviour.

Estimating the Threshold Surface Density of Gp120-CCR5 Complexes Necessary for HIV-1 Envelope-Mediated Cell-Cell Fusion

Reduced expression of CCR5 on target CD4(+) cells lowers their susceptibility to infection by R5-tropic HIV-1, potentially preventing transmission of infection and delaying disease progression. Binding of the HIV-1 envelope (Env) protein gp120 with CCR5 is essential for the entry of R5 viruses into target cells. The threshold surface density of gp120-CCR5 complexes that enables HIV-1 entry remains poorly estimated. We constructed a mathematical model that mimics Env-mediated cell-cell fusion assays, where target CD4(+)CCR5(+) cells are exposed to effector cells expressing Env in the presence of a coreceptor antagonist and the fraction of target cells fused with effector cells is measured. Our model employs a reaction network-based approach to describe protein interactions that precede viral entry coupled with the ternary complex model to quantify the allosteric interactions of the coreceptor antagonist and predicts the fraction of target cells fused. By fitting model predictions to published data of cell-cell fusion in the presence of the CCR5 antagonist vicriviroc, we estimated the threshold surface density of gp120-CCR5 complexes for cell-cell fusion as similar to 20 mu m(-2). Model predictions with this threshold captured data from independent cell-cell fusion assays in the presence of vicriviroc and rapamycin, a drug that modulates CCR5 expression, as well as assays in the presence of maraviroc, another CCR5 antagonist, using sixteen different Env clones derived from transmitted or early founder viruses. Our estimate of the threshold surface density of gp120-CCR5 complexes necessary for HIV-1 entry thus appears robust and may have implications for optimizing treatment with coreceptor antagonists, understanding the non-pathogenic infection of non-human primates, and designing vaccines that suppress the availability of target CD4(+)CCR5(+) cells.

Synthesis and vesicle formation from novel pseudoglyceryl dimeric lipids. Evidence of formation of widely different membrane organizations with exceptional thermotropic properties

Eight new bis-cationic dimeric lipids 2a-h have been synthesized; TEM of their aqueous dispersions confirmed the vesicle formation and from the thermal, spectroscopic, DLS and XRD studies it has been revealed that they form three different kinds of membranous aggregate depending on the m-value.

Vesicle formation from dimeric ion-paired amphiphiles. Control over vesicular thermotropic and ion-transport properties as a function of intra-amphiphilic headgroup separation

A novel series of vesicle-forming ion-paired amphiphiles, bis(hexadecyldimethylammonium)alkane dipalmitate (1a-1h), containing four chains were synthesized with two isolated headgroups. In each of these amphiphiles, the two headgroup charges are separated by a flexible polymethylene spacer chain -[(CH2)(m)]- of varying lengths (m) such that the length and the conformation of the spacer chain determine the intra-"monomer" headgroup separation. Transmission electron microscopy indicated that each of these forms bilayer membranes upon dispersion in aqueous media. The vesicular properties of these aggregates have been examined by differential scanning calorimetry and temperature-dependent fluorescence anisotropy measurements. Interestingly, their T-m values decreased with the increase in the m value. Thus while the apparent T-m of the lipid with m = 2 (1a) is 74.1 degrees C, the corresponding value observed for the lipid with m = 12 (1h) is 38.9 degrees C. The fluorescence anisotropy values (r) for 1b-1g were quite high (r similar to 0.3) compared to that of 1h (r similar to 0.23) at 20-30 degrees C in their gel states. On the other hand, the r value for vesicular 1b beyond melting was higher (0.1) compared to any of those for 1c-1h (similar to 0.04-0.06). X-ray diffraction of the cast films was performed to understand the nature and the thickness of these membrane organizations. The membrane widths ranged from 30 to 51 A as the m values varied. The entrapment of a small water-soluble solute, riboflavin, by the individual vesicular aggregates, and their sustenance: under an imposed transmembrane pH gradient have also been examined. These results show that all lipid vesicles entrap riboflavin and that generally the resistance to OH- permeation decreases with the increase in m value. Finally,all the above observations were comparatively analyzed, and on the basis of the calculated structures of these lipids, it was possible to conclude that membrane propel-ties can be modulated by spacer chain length variation of the ion-paired amphiphiles.

Characterization of the gene encoding the envelope fusion glycoprotein GP64 from Bombyx mori nucleopolyhedrovirus

We describe here the characterization of the gene gp64 encoding the envelope fusion protein GP64 (open reading frame) ORF 105 from Bombyx mori nucleopolyhedrovirus (BmNPV). gp64 was transcribed from the early to late stages of infection and the transcripts were seen from 6 to 72 h post infection (hpi). The early transcripts initiated from a consensus CAGT motif while the late transcripts arose from three conserved TAAG motifs, all of which were located in the near upstream region of the coding sequence. Both early and late transcripts terminated at a run of T residues following the second polyadenylation signal located 31 nt downstream of the translation termination codon. BmGP64 protein was detectable from 6 hpi and was present in larger quantities throughout the infection process from 12 hpi, in BmNPV-infected BmN cells. The persistent presence of GP64 in BmN cells differed from the protein expression pattern of GP64 in Autographa californica multinucleocapsid nucleopolyhedrovirus infection, where the protein levels decreased significantly by late times (48 hpi). BmGP64 was located in the membrane and cytoplasm of the infected host cells and as a component of the budded virions. The production of infectious budded virus and the fusion activity were reduced when glycosylation of GP64 was inhibited. (C) 2003 Elsevier Science B.V. All rights reserved.

Image fusion in GRDSS for Land use Mapping

Image fusion techniques are useful to integrate the geometric detail of a high-resolution panchromatic (PAN) image and the spectral information of a low-resolution multispectral (MSS) image, particularly important for understanding land use dynamics at larger scale (1:25000 or lower), which is required by the decision makers to adopt holistic approaches for regional planning. Fused images can extract features from source images and provide more information than one scene of MSS image. High spectral resolution aids in identification of objects more distinctly while high spatial resolution allows locating the objects more clearly. The geoinformatics technologies with an ability to provide high-spatial-spectral-resolution data helps in inventorying, mapping, monitoring and sustainable management of natural resources. Fusion module in GRDSS, taking into consideration the limitations in spatial resolution of MSS data and spectral resolution of PAN data, provide high-spatial-spectral-resolution remote sensing images required for land use mapping on regional scale. GRDSS is a freeware GIS Graphic User Interface (GUI) developed in Tcl/Tk is based on command line arguments of GRASS (Geographic Resources Analysis Support System) with the functionalities for raster analysis, vector analysis, site analysis, image processing, modeling and graphics visualization. It has the capabilities to capture, store, process, analyse, prioritize and display spatial and temporal data.

Mathematical Analysis of Sensor Fusion for Intrusion Detection Systems

Fusion of multiple intrusion detection systems results in a more reliable and accurate detection for a wider class of intrusions. The paper presented here introduces the mathematical basis for sensor fusion and provides enough support for the acceptability of sensor fusion in performance enhancement of intrusion detection systems. The sensor fusion system is characterized and modeled with no knowledge of the intrusion detection systems and the intrusion detection data. The theoretical analysis is supported with an experimental illustration with three of the available intrusion detection systems using the DARPA 1999 evaluation data set.

Fusion of multi resolution remote sensing data for urban sprawl analysis

Urban population is growing at around 2.3 percent per annum in India. This is leading to urbanisation and often fuelling the dispersed development in the outskirts of urban and village centres with impacts such as loss of agricultural land, open space, and ecologically sensitive habitats. This type of upsurge is very much prevalent and persistent in most places, often inferred as sprawl. The direct implication of such urban sprawl is the change in land use and land cover of the region and lack of basic amenities, since planners are unable to visualise this type of growth patterns. This growth is normally left out in all government surveys (even in national population census), as this cannot be grouped under either urban or rural centre. The investigation of patterns of growth is very crucial from regional planning point of view to provide basic amenities in the region. The growth patterns of urban sprawl can be analysed and understood with the availability of temporal multi-sensor, multi-resolution spatial data. In order to optimise these spectral and spatial resolutions, image fusion techniques are required. This aids in integrating a lower spatial resolution multispectral (MSS) image (for example, IKONOS MSS bands of 4m spatial resolution) with a higher spatial resolution panchromatic (PAN) image (IKONOS PAN band of 1m spatial resolution) based on a simple spectral preservation fusion technique - the Smoothing Filter-based Intensity Modulation (SFIM). Spatial details are modulated to a co-registered lower resolution MSS image without altering its spectral properties and contrast by using a ratio between a higher resolution image and its low pass filtered (smoothing filter) image. The visual evaluation and statistical analysis confirms that SFIM is a superior fusion technique for improving spatial detail of MSS images with the preservation of spectral properties.