In this project, various computational energy landscape methods were accelerated using graphics processing units (GPUs). Basin-hopping global optimisation was treated using a version of the limited-memory BFGS algorithm adapted for CUDA, in combination with GPU-acceleration of the potential calculation. The Lennard-Jones potential was implemented using CUDA, and an interface to the GPU-accelerated AMBER potential was constructed. These results were then extended to form the basis of a GPU-accelerated version of hybrid eigenvector-following. The doubly-nudged elastic band method was also accelerated using an interface to the potential calculation on GPU. Additionally, a local rigid body framework was adapted for GPU hardware. Tests were performed for eight biomolecules represented using the AMBER potential, ranging in size from 81 to 22\,811 atoms, and the effects of minimiser history size and local rigidification on the overall efficiency were analysed. Improvements relative to CPU performance of up to two orders of magnitude were obtained for the largest systems. These methods have been successfully applied to both biological systems and atomic clusters. An existing interface between a code for free energy basin-hopping and the SuiteSparse package for sparse Cholesky factorisation was refined, validated and tested. Tests were performed for both Lennard-Jones clusters and selected biomolecules represented using the AMBER potential. Significant acceleration of the vibrational frequency calculations was achieved, with negligible loss of accuracy, relative to the standard diagonalisation procedure. For the larger systems, exploiting sparsity reduces the computational cost by factors of 10 to 30. The acceleration of these computational energy landscape methods opens up the possibility of investigating much larger and more complex systems than previously accessible. A wide array of new applications are now computationally feasible.

Electrical conductance in the ferromagnetic insulating (FMI) phase of manganites has been experimentally investigated. The investigations were performed on single crystals of compositions La0.82Ca0.18MnO3 and Nd0.7Pb0.3MnO3. The nature of electrical conductance is determined to be Shklovskii–Efros variable range hopping (SE–VRH). Further, at high bias levels, non–linear conductance (NLC) is observed. A “hot electron” model, that quantitatively explains the bias and temperature dependence of the NLC, consistent with the SE–VRH nature of electrical conductance, is presented. The limits of validity of the model are discussed.

As more and more wireless applications/services emerge in the market, the already heavily crowded radio spectrum becomes much scarcer. Meanwhile, however,as it is reported in the recent literature, there is a large amount of radio spectrum that is under-utilized. This motivates the concept of cognitive radio wireless networks that allow the unlicensed secondary-users (SUs) to dynamically use the vacant radio spectrum which is not being used by the licensed primary-users (PUs). In this dissertation, we investigate protocol design for both the synchronous and asynchronous cognitive radio networks with emphasis on the medium access control (MAC) layer. We propose various spectrum sharing schemes, opportunistic packet scheduling schemes, and spectrum sensing schemes in the MAC and physical (PHY) layers for different types of cognitive radio networks, allowing the SUs to opportunistically utilize the licensed spectrum while confining the level of interference to the range the PUs can tolerate. First, we propose the cross-layer based multi-channel MAC protocol, which integrates the cooperative spectrum sensing at PHY layer and the interweave-based spectrum access at MAC layer, for the synchronous cognitive radio networks. Second, we propose the channel-hopping based single-transceiver MAC protocol for the hardware-constrained synchronous cognitive radio networks, under which the SUs can identify and exploit the vacant channels by dynamically switching across the licensed channels with their distinct channel-hopping sequences. Third, we propose the opportunistic multi-channel MAC protocol with the two-threshold sequential spectrum sensing algorithm for asynchronous cognitive radio networks. Fourth, by combining the interweave and underlay spectrum sharing modes, we propose the adaptive spectrum sharing scheme for code division multiple access (CDMA) based cognitive MAC in the uplink communications over the asynchronous cognitive radio networks, where the PUs may have different types of channel usage patterns. Finally, we develop a packet scheduling scheme for the PU MAC protocol in the context of time division multiple access (TDMA)-based cognitive radio wireless networks, which is designed to operate friendly towards the SUs in terms of the vacant-channel probability. We also develop various analytical models, including the Markov chain models, M=GY =1 queuing models, cross-layer optimization models, etc., to rigorously analyze the performance of our proposed MAC protocols in terms of aggregate throughput, access delay, and packet drop rate for both the saturation network case and non-saturation network case. In addition, we conducted extensive simulations to validate our analytical models and evaluate our proposed MAC protocols/schemes. Both the numerical and simulation results show that our proposed MAC protocols/schemes can significantly improve the spectrum utilization efficiency of wireless networks.

Die Bestrahlung von tetraedrisch amorphen Kohlenstoff (ta-C) mit schnellen schweren Ionen führt zur Bildung von mikroskopischen elektrisch leitfähigen Ionenspuren mit Durchmessern um 10 nm. Dieses Phänomen ist auf das sp² zu sp³ Hybridisierungsverhältnis des amorphen Kohlenstoffes zurückzuführen. Das einschlagende Ion deponiert eine große Menge Energie innerhalb des Spurvolumens, so dass eine Materialtransformation hin zu höheren sp² Hybridisierung stattfindet. Hierdurch wird die elektrische Leitfähigkeit der Ionenspur stark erhöht. Dieser Effekt kann durch die Zugabe von Verunreinigungen wie Kupfer verstärkt werden. Das Ziel dieser Arbeit ist die umfassende Analyse des elektrischen Verhaltens von ta-C mit besonderen Augenmerk auf die Auswirkungen von Kupferverunreinigungen und Ionenspuren. Der Effekt von Kupferverunreinigungen auf das wichtige Hybridisierungsverhältnis vom amorphen Kohlenstoff wird vermessen. Darüber hinaus wurden alle Proben elektrisch mit makroskopischen Kontakten im Temperaturbeireich von 20 K bis 380 K analysiert. Mikroskopisch wurden einzelne leitfähige Ionenspuren mit Hilfe von atomarer Kraftmikroskopie betrachtet. Die statistische Verteilung der Spureigenschaften in Kohlenstofffilmen mit verschiedenen Kupferkonzentrationen werden verglichen, um die Spurbildung besser zu verstehen. Die normalisierten durchschnittlichen Spurleitfähigkeiten aus mikroskopischen und makroskopischen Messungen werden verglichen. Hierbei kann die Zuverlässigkeit der beiden experimentellen Methoden bewertet werden und mögliche Fehlerquellen ausfindig gemacht werden. Schließlich wird ein Konzept für eine Anwendung unterbrochener Ionenspuren gezeigt.

State of the art conductivity equipment has been used to measure deuterium isotope effects on the molar conductivity of strong electrolytes in the temperature range of 298 K to 598 K as a means of exploring solvation effects under hydrothermal conditions. Individual ionic contributions were determined by extrapolation of published transference number data to elevated temperature. The temperature dependence of the Walden product ratio indicates that there is little difference in the transport of ions between light and heavy water . Excess conductivity observed in hydrogen and deuterium compounds arising from proton hopping in hydrogen-bonded networks has been determined in the temperature range of 318 K to 598 K for the first time

This diploma thesis deals with the influence of dry hopping on selected analytical and sensory properties of beer. The effect of dry hopping was observed using Czech hop varieties Kazbek and Uran, which were added to the wort during the main fermentation phase in doses of 3 and 6 gdm-3. The contact time of hops with wort was 3, 6 and 9 days. The experimental part describes the technology of preparation of the reference beer, in which dry hopping were subsequently performed. A parallel measurement was performed on each sample. In terms of the basic parameters of beer, the effect of dry hopping, especially its length, on the ethanol content was observed. With a longer period of dry hopping, the concentration of ethanol in beer increased. The higher alcohol concentration was also associated with a decrease in the apparent extract. In terms of color and pH of beer, the effect of dry hopping has not been proven. Elemental analysis performed by optical emission spectrometry with inductively coupled plasma revealed an increase in the concentration of calcium, magnesium, and iron due to dry hopping. No statistically significant difference was observed for manganese and barium compared to the reference. In terms of bitterness, a significant increase was identified in dry hopped beers compared to the reference, the value being dependent on the dose of hops used. The effect of the hop variety has not been proved. Concentrations of organic acids determined by ion-exchange chromatography with a conductivity detector were affected by dry hopping only in the case of lactic acid and acetic acid. An increase in lactic acid was observed compared to the reference, also related to the degree of fermentation. While in the acetic acid content the hop samples showed a lower concentration than the reference sample. The concentrations of myrcene, humulene and geraniol were determined by gas chromatography with a mass detector. These are volatile components of hop essential oils. Dry hopped samples recorded significantly higher concentrations of all aromatic substances compared to the reference. In terms of hop time, the highest concentrations were shown by samples hopped for three days. The results of the sensory analysis show that the overall best rated sample is a sample hopped with the Kazbek variety with a dose of 3 gdm-3 for three days. Beer which was dry hopped for the shortest time also showed the lowest intensity of bitterness, which was perceived positively.

The thesis is focused on the effect of dry hopping on beer senzomy and sensory profile of the top-fermented beer. The goal of this work was to modify samples of the top-fermented beer by dry hopping, to analyze them by senzomy and sensory way, to optimize the method for hop essential oils analysis and to compare the results to the available literature. The problematics of the used raw materials, analyzed substances, technological and analytical methods are discussed in the theoretical part. The practical part is composed of technological preparation of the samples and their analysis. There was used a commercial product of the type of American Indian Pale Ale in this work. There was added a Cascade hop by dry hopping into the commercial product. The basic analysis of gravity and attenuation of the beer were done on the fresh beer and the two months old beer. The selected essential oils, carbonyl compounds, bitter acids, selected metal contaminant and nitrates were established in the beer and in the hop. The samples of the beer were sensory evaluated in the same two-month interval. It was determined that the dry hopping influenced the increased pH of the beer. There was established the quantity of essentials oils in the samples and it was compared to the sensorial results. These results can be used as a base for the next exploration, some part of the results are applicable in the beer industry.

This work describes the design, construction a performance of such a complete wireless pager suitable for health care centers, rest homes, home application, for example for calling an attendant. This appliance is designed to be easy to attendance. A wireless transceiver is simplified and is attended only by one button. A wireless receiver also doesn't require a complicated manipulation. The aim is to create pager, which will be an useful assistant thanks to its price and simple construction.

The origin of the Mixed Glass Former Effect (MGFE) is studied, which manifests itself in a non-monotonic behavior of the activation energy for long-range ion transport as a function of the mixing ratio of two glass formers. Two theoretical models are developed, the mixed barrier model and the network unit trap model, which consider different possible mechanisms for the occurrence of the MGFE. The mixed barrier model is based on the assumption that energy barriers are reduced for ionic jumps in regions of mixed composition. By employing percolation theory it is shown that this mechanism can successfully account for the behavior of the activation energy in various ion conducting mixed glass former glasses. The network unit trap model is based on the fact that a variety of network forming units, the so-called Q(n) species, can be associated with one glass former. Using a thermodynamic approach, the change of the concentration of these units in dependence of ionic concentration and the glass former mixing ratio is successfully predicted for alkali borate, phosphate and borophosphate glasses. In a second step, the charge distribution of the various units is considered and related to it, the binding energies to alkali ions. This gives rise to a modeling of the ionic transport in an energy landscape that changes in a defined manner with the glass former mixing ratio. Kinetic Monte Carlo simulations for alkali borophosphate glasses, which serve as a representative system for the MGFE in the literature, demonstrate that this approach succeeds to predict the behavior of the activation energy. In a further part of the thesis, Reverse Monte Carlo (RMC) simulations for the atomic structure of sodium borophosphate glasses are carried out with X-ray and neutron diffraction data as further input from experiments. Three-dimensional structures could be successfully generated that are in agreement with all experimental and theoretical constraints. Volume fractions of the ionic conduction pathways determined from these structures, however, do not show a substantial relationship to the activation energy, as earlier proposed in the iterature for alkali borate and alkali phosphate glasses.

<p>Developing the next generation soft optoelectronic materials is of great importance for achieving high-performance, low-cost electronics. These novel material systems bring about new chemistry, physical phenomena, and exciting properties. Organic inorganic hybrid two-dimensional perovskites and organic stable radical molecules are two exciting material systems that bear high expectation and await extensive exploration.</p> <p>Organic inorganic hybrid two-dimensional perovskites are considered one of the solutions to the pressing instability issue of halide perovskites toward commercialization. Moreover, dimension reduction of perovskites creates new opportunities for using two-dimensional perovskites as thermoelectric applications due to the ultralow thermal conductivity. However, two-dimensional perovskite thermoelectric is still at its’ incipient stage of development, therefore a timely proof of potential is required to draw further research interests.</p> <p>In earlier part of this work, the two-dimensional perovskites featuring π-conjugated ligands are synthesized and optimized for high thermoelectric performance. With material design, device engineering, intensive measurements, and careful data analysis, we successfully showed that two-dimensional perovskites are competitive candidate for the emerging thermoelectric materials. Furthermore, temperature and carrier concentration dependencies on thermoelectric properties were also established, giving future researchers a generalized optimization strategy. </p> <p>Organic stable radical molecules are promising for organic electronics as stable radicals don’t require high conjugation for efficient solids-state charge transport. Thanks to their unique redox capability and the unpaired electrons, organic radicals have many unique electronic and magnetic properties that could be useful in spin-related applications. However, the understanding in charge transport mechanisms as well as structure-to-properties correlation remain shallow.</p> <p>In later part of this work, we achieved the highest recorded long channel electrical conductivity of non-conjugated radicals. Meanwhile, the important role of close packing between radical sites was demonstrated by slightly changing chemical design that resulted in drastic change in electrical conductivity. Finally, we concluded that the solid-state charge transport in non-conjugated species is governed by variable range hopping mechanisms. </p>