Investigation of a binding model for anti-cancer cyclohexadienones by computational chemistry and crystallography

DUE TO COPYRIGHT RESTRICTIONS ONLY AVAILABLE FOR CONSULTATION AT ASTON UNIVERSITY LIBRARY AND INFORMATION SERVICES WITH PRIOR ARRANGEMENT

Experimental and theoretical studies on molecular geometry and polymorphism in crystalline drug substances

DUE TO COPYRIGHT RESTRICTIONS ONLY AVAILABLE FOR CONSULTATION AT ASTON UNIVERSITY LIBRARY AND INFORMATION SERVICES WITH PRIOR ARRANGEMENT

Hydrogen production by steam reforming of DME in a large scale CFB reactor. Part I:computational model and predictions

This study presents a computational fluid dynamic (CFD) study of Dimethyl Ether steam reforming (DME-SR) in a large scale Circulating Fluidized Bed (CFB) reactor. The CFD model is based on Eulerian-Eulerian dispersed flow and solved using commercial software (ANSYS FLUENT). The DME-SR reactions scheme and kinetics in the presence of a bifunctional catalyst of CuO/ZnO/Al2O3+ZSM-5 were incorporated in the model using in-house developed user-defined function. The model was validated by comparing the predictions with experimental data from the literature. The results revealed for the first time detailed CFB reactor hydrodynamics, gas residence time, temperature distribution and product gas composition at a selected operating condition of 300 °C and steam to DME mass ratio of 3 (molar ratio of 7.62). The spatial variation in the gas species concentrations suggests the existence of three distinct reaction zones but limited temperature variations. The DME conversion and hydrogen yield were found to be 87% and 59% respectively, resulting in a product gas consisting of 72 mol% hydrogen. In part II of this study, the model presented here will be used to optimize the reactor design and study the effect of operating conditions on the reactor performance and products.

Conference on Geometry and Mathematical Physics, Bulgaria, Zlatograd, 28.08-01.09.2005

List of Participants

Review and Outlooks of the Means for Visualization of Syntax Semantics and Source Code. Procedural and Object Oriented Paradigm – Differences

In the article, we have reviewed the means for visualization of syntax, semantics and source code for programming languages which support procedural and/or object-oriented paradigm. It is examined how the structure of the source code of the structural and object-oriented programming styles has influenced different approaches for their teaching. We maintain a thesis valid for the object-oriented programming paradigm, which claims that the activities for design and programming of classes are done by the same specialist, and the training of this specialist should include design as well as programming skills and knowledge for modeling of abstract data structures. We put the question how a high level of abstraction in the object-oriented paradigm should be presented in simple model in the design stage, so the complexity in the programming stage stay low and be easily learnable. We give answer to this question, by building models using the UML notation, as we take a concrete example from the teaching practice including programming techniques for inheritance and polymorphism.

Compositional Geometry and Programming

Report published in the Proceedings of the National Conference on "Education and Research in the Information Society", Plovdiv, May, 2014

Inspection of parts with complex geometry and welds with structural health monitoring techniques

Structural Health Monitoring (SHM) systems were developed to evaluate the integrity of a system during operation, and to quickly identify the maintenance problems. They will be used in future aerospace vehicles to improve safety, reduce cost and minimize the maintenance time of a system. Many SHM systems were already developed to evaluate the integrity of plates and used in marine structures. Their implementation in manufacturing processes is still expected. The application of SHM methods for complex geometries and welds are two important challenges in this area of research. This research work started by studying the characteristics of piezoelectric actuators, and a small energy harvester was designed. The output voltages at different frequencies of vibration were acquired to determine the nonlinear characteristics of the piezoelectric stripe actuators. The frequency response was evaluated experimentally. AA battery size energy harvesting devices were developed by using these actuators. When the round and square cross section devices were excited at 50 Hz frequency, they generated 16 V and 25 V respectively. The Surface Response to Excitation (SuRE) and Lamb wave methods were used to estimate the condition of parts with complex geometries. Cutting tools and welded plates were considered. Both approaches used piezoelectric elements that were attached to the surfaces of considered parts. The variation of the magnitude of the frequency response was evaluated when the SuRE method was used. The sum of the square of the differences was calculated. The envelope of the received signal was used for the analysis of wave propagation. Bi-orthogonal wavelet (Binlet) analysis was also used for the evaluation of the data obtained during Lamb wave technique. Both the Lamb wave and SuRE approaches along with the three methods for data analysis worked effectively to detect increasing tool wear. Similarly, they detected defects on the plate, on the weld, and on a separate plate without any sensor as long as it was welded to the test plate.

Priorities for representation : Task settings and object interaction both influence object memory

Portions of this research were presented at the Experimental Psychological Society conference at the University of Kent (May, 2014).The first author is supported by a studentship provided by the University of Dundee. This study was conducted as part of the requirements for the degree of Doctor of Philosophy by the first author.

Priorities for representation : Task settings and object interaction both influence object memory

Portions of this research were presented at the Experimental Psychological Society conference at the University of Kent (May, 2014).The first author is supported by a studentship provided by the University of Dundee. This study was conducted as part of the requirements for the degree of Doctor of Philosophy by the first author.

Antarctic ice sheet topography, cavity geometry, and global bathymetry (RTopo 1.0.5-beta)

Sub-ice shelf circulation and freezing/melting rates in ocean general circulation models depend critically on an accurate and consistent representation of cavity geometry. Existing global or pan-Antarctic data sets have turned out to contain various inconsistencies and inaccuracies. The goal of this work is to compile independent regional fields into a global data set. We use the S-2004 global 1-minute bathymetry as the backbone and add an improved version of the BEDMAP topography for an area that roughly coincides with the Antarctic continental shelf. Locations of the merging line have been carefully adjusted in order to get the best out of each data set. High-resolution gridded data for upper and lower ice surface topography and cavity geometry of the Amery, Fimbul, Filchner-Ronne, Larsen C and George VI Ice Shelves, and for Pine Island Glacier have been carefully merged into the ambient ice and ocean topographies. Multibeam survey data for bathymetry in the former Larsen B cavity and the southeastern Bellingshausen Sea have been obtained from the data centers of Alfred Wegener Institute (AWI), British Antarctic Survey (BAS) and Lamont-Doherty Earth Observatory (LDEO), gridded, and again carefully merged into the existing bathymetry map. The global 1-minute dataset (RTopo-1 Version 1.0.5) has been split into two netCDF files. The first contains digital maps for global bedrock topography, ice bottom topography, and surface elevation. The second contains the auxiliary maps for data sources and the surface type mask. A regional subset that covers all variables for the region south of 50 deg S is also available in netCDF format. Datasets for the locations of grounding and coast lines are provided in ASCII format.

Using Computational Significance and Resilience in System Software Stacks.:Keynote Talk

This talk explores how the runtime system and operating system can leverage metrics that express the significance and resilience of application components in order to reduce the energy footprint of parallel applications. We will explore in particular how software can tolerate and indeed exploit higher error rates in future processors and memory technologies that may operate outside their safe margins.

Discovery of relict subglacial lakes and their geometry and mechanism of drainage

Recent proxy measurements reveal that subglacial lakes beneath modern ice sheets periodically store and release large volumes of water, providing an important but poorly understood influence on contemporary ice dynamics and mass balance. This is because direct observations of how lake drainage initiates and proceeds are lacking. Here we present physical evidence of the mechanism and geometry of lake drainage from the discovery of relict subglacial lakes formed during the last glaciation in Canada. These palaeo-subglacial lakes comprised shallow (<10 m) lenses of water perched behind ridges orientated transverse to ice flow. We show that lakes periodically drained through channels incised into bed substrate (canals). Canals sometimes trend into eskers that represent the depositional imprint of the last high-magnitude lake outburst. The subglacial lakes and channels are preserved on top of glacial lineations, indicating long-term re-organization of the subglacial drainage system and coupling to ice flow.

Computational approaches and tools for modeling biomass pyrolysis

Thesis (Ph.D.)--University of Washington, 2016-08