Faster Monte Carlo simulation of radiotherapy geometries

Using Monte Carlo simulation for radiotherapy dose calculation can provide more accurate results when compared to the analytical methods usually found in modern treatment planning systems, especially in regions with a high degree of inhomogeneity. These more accurate results acquired using Monte Carlo simulation however, often require orders of magnitude more calculation time so as to attain high precision, thereby reducing its utility within the clinical environment. This work aims to improve the utility of Monte Carlo simulation within the clinical environment by developing techniques which enable faster Monte Carlo simulation of radiotherapy geometries. This is achieved principally through the use new high performance computing environments and simpler alternative, yet equivalent representations of complex geometries. Firstly the use of cloud computing technology and it application to radiotherapy dose calculation is demonstrated. As with other super-computer like environments, the time to complete a simulation decreases as 1=n with increasing n cloud based computers performing the calculation in parallel. Unlike traditional super computer infrastructure however, there is no initial outlay of cost, only modest ongoing usage fees; the simulations described in the following are performed using this cloud computing technology. The definition of geometry within the chosen Monte Carlo simulation environment - Geometry & Tracking 4 (GEANT4) in this case - is also addressed in this work. At the simulation implementation level, a new computer aided design interface is presented for use with GEANT4 enabling direct coupling between manufactured parts and their equivalent in the simulation environment, which is of particular importance when defining linear accelerator treatment head geometry. Further, a new technique for navigating tessellated or meshed geometries is described, allowing for up to 3 orders of magnitude performance improvement with the use of tetrahedral meshes in place of complex triangular surface meshes. The technique has application in the definition of both mechanical parts in a geometry as well as patient geometry. Static patient CT datasets like those found in typical radiotherapy treatment plans are often very large and present a significant performance penalty on a Monte Carlo simulation. By extracting the regions of interest in a radiotherapy treatment plan, and representing them in a mesh based form similar to those used in computer aided design, the above mentioned optimisation techniques can be used so as to reduce the time required to navigation the patient geometry in the simulation environment. Results presented in this work show that these equivalent yet much simplified patient geometry representations enable significant performance improvements over simulations that consider raw CT datasets alone. Furthermore, this mesh based representation allows for direct manipulation of the geometry enabling motion augmentation for time dependant dose calculation for example. Finally, an experimental dosimetry technique is described which allows the validation of time dependant Monte Carlo simulation, like the ones made possible by the afore mentioned patient geometry definition. A bespoke organic plastic scintillator dose rate meter is embedded in a gel dosimeter thereby enabling simultaneous 3D dose distribution and dose rate measurement. This work demonstrates the effectiveness of applying alternative and equivalent geometry definitions to complex geometries for the purposes of Monte Carlo simulation performance improvement. Additionally, these alternative geometry definitions allow for manipulations to be performed on otherwise static and rigid geometry.

Theoretical study of two states reactivity of methane activation on iron atom and iron dimer

Density functional theory (DFT) calculations have been carried out to explore the catalytic activation of C–H bonds in methane by the iron atom, Fe, and the iron dimer, Fe2. For methane activation on an Fe atom, the calculations suggest that the activation of the first C–H bond is mediated via the triplet excited-state potential energy surface (PES), with initial excitation of Fe to the triplet state being necessary for the reaction to be energetically feasible. Compared with the breaking of the first C–H bond, the cleavage of the second C–H bond is predicted to involve a significantly higher barrier, which could explain experimental observations of the HFeCH3 complex rather than CH2FeH2 in the activation of methane by an Fe atom. For methane activation on an iron dimer, the cleavage of the first C–H bond is quite facile with a barrier only 11.2, 15.8 and 8.4 kcal/mol on the septet state energy surface at the B3LYP/6-311+G(2df,2dp), BPW91/6-311+G(2df,2dp) and M06/B3LYP level, respectively. Cleavage of the second C–H bond from HFe2CH3 involves a barrier calculated respectively as 18.0, 10.7 and 12.4 kcal/mol at the three levels. The results suggest that the elimination of hydrogen from the dihydrogen complex is a rate-determining step. Overall, our results indicate that the iron dimer Fe2 has a stronger catalytic effect on the activation of methane than the iron atom.

Hierarchical multiscale model for biomechanics analysis of microfilament networks

The mechanisms of force generation and transference via microfilament networks are crucial to the understandings of mechanobiology of cellular processes in living cells. However, there exists an enormous challenge for all-atom physics simulation of real size microfilament networks due to scale limitation of molecular simulation techniques. Following biophysical investigations of constitutive relations between adjacent globular actin monomers on filamentous actin, a hierarchical multiscale model was developed to investigate the biomechanical properties of microfilament networks. This model was validated by previous experimental studies of axial tension and transverse vibration of single F-actin. The biomechanics of microfilament networks can be investigated at the scale of real eukaryotic cell size (10 μm). This multiscale approach provides a powerful modeling tool which can contribute to the understandings of actin-related cellular processes in living cells.

Desalination by a solar thermally driven distillation process

Desalination processes to remove dissolved salts from seawater or brackish water includes common industrial scale processes such as reverse osmosis, thermal processes (i.e. multi-stage flash, multiple-effect distillation) and mechanical vapour compression. These processes are very energy intensive. The Institute for Future Environments (IFE) has evaluated various alternative processes to accomplish desalination using renewable or sustainable energy sources. A new process - a solar, thermally driven distillation system . based on the principles of a solar still – has been examined. This work presents an initial evaluation of the process.

Damage diagnosis for complex steel truss bridges using multi-layer genetic algorithm

Considerate amount of research has proposed optimization-based approaches employing various vibration parameters for structural damage diagnosis. The damage detection by these methods is in fact a result of updating the analytical structural model in line with the current physical model. The feasibility of these approaches has been proven. But most of the verification has been done on simple structures, such as beams or plates. In the application on a complex structure, like steel truss bridges, a traditional optimization process will cost massive computational resources and lengthy convergence. This study presents a multi-layer genetic algorithm (ML-GA) to overcome the problem. Unlike the tedious convergence process in a conventional damage optimization process, in each layer, the proposed algorithm divides the GA’s population into groups with a less number of damage candidates; then, the converged population in each group evolves as an initial population of the next layer, where the groups merge to larger groups. In a damage detection process featuring ML-GA, as parallel computation can be implemented, the optimization performance and computational efficiency can be enhanced. In order to assess the proposed algorithm, the modal strain energy correlation (MSEC) has been considered as the objective function. Several damage scenarios of a complex steel truss bridge’s finite element model have been employed to evaluate the effectiveness and performance of ML-GA, against a conventional GA. In both single- and multiple damage scenarios, the analytical and experimental study shows that the MSEC index has achieved excellent damage indication and efficiency using the proposed ML-GA, whereas the conventional GA only converges at a local solution.

Analysis of stream cipher based authenticated encryption schemes

Authenticated Encryption (AE) is the cryptographic process of providing simultaneous confidentiality and integrity protection to messages. This approach is more efficient than applying a two-step process of providing confidentiality for a message by encrypting the message, and in a separate pass providing integrity protection by generating a Message Authentication Code (MAC). AE using symmetric ciphers can be provided by either stream ciphers with built in authentication mechanisms or block ciphers using appropriate modes of operation. However, stream ciphers have the potential for higher performance and smaller footprint in hardware and/or software than block ciphers. This property makes stream ciphers suitable for resource constrained environments, where storage and computational power are limited. There have been several recent stream cipher proposals that claim to provide AE. These ciphers can be analysed using existing techniques that consider confidentiality or integrity separately; however currently there is no existing framework for the analysis of AE stream ciphers that analyses these two properties simultaneously. This thesis introduces a novel framework for the analysis of AE using stream cipher algorithms. This thesis analyzes the mechanisms for providing confidentiality and for providing integrity in AE algorithms using stream ciphers. There is a greater emphasis on the analysis of the integrity mechanisms, as there is little in the public literature on this, in the context of authenticated encryption. The thesis has four main contributions as follows. The first contribution is the design of a framework that can be used to classify AE stream ciphers based on three characteristics. The first classification applies Bellare and Namprempre's work on the the order in which encryption and authentication processes take place. The second classification is based on the method used for accumulating the input message (either directly or indirectly) into the into the internal states of the cipher to generate a MAC. The third classification is based on whether the sequence that is used to provide encryption and authentication is generated using a single key and initial vector, or two keys and two initial vectors. The second contribution is the application of an existing algebraic method to analyse the confidentiality algorithms of two AE stream ciphers; namely SSS and ZUC. The algebraic method is based on considering the nonlinear filter (NLF) of these ciphers as a combiner with memory. This method enables us to construct equations for the NLF that relate the (inputs, outputs and memory of the combiner) to the output keystream. We show that both of these ciphers are secure from this type of algebraic attack. We conclude that using a keydependent SBox in the NLF twice, and using two different SBoxes in the NLF of ZUC, prevents this type of algebraic attack. The third contribution is a new general matrix based model for MAC generation where the input message is injected directly into the internal state. This model describes the accumulation process when the input message is injected directly into the internal state of a nonlinear filter generator. We show that three recently proposed AE stream ciphers can be considered as instances of this model; namely SSS, NLSv2 and SOBER-128. Our model is more general than a previous investigations into direct injection. Possible forgery attacks against this model are investigated. It is shown that using a nonlinear filter in the accumulation process of the input message when either the input message or the initial states of the register is unknown prevents forgery attacks based on collisions. The last contribution is a new general matrix based model for MAC generation where the input message is injected indirectly into the internal state. This model uses the input message as a controller to accumulate a keystream sequence into an accumulation register. We show that three current AE stream ciphers can be considered as instances of this model; namely ZUC, Grain-128a and Sfinks. We establish the conditions under which the model is susceptible to forgery and side-channel attacks.

Identification and evaluation of service bundles for governmental one-stop portals

Recent advances in the area of ‘Transformational Government’ position the citizen at the centre of focus. This paradigm shift from a department-centric to a citizen-centric focus requires governments to re-think their approach to service delivery, thereby decreasing costs and increasing citizen satisfaction. The introduction of franchises as a virtual business layer between the departments and their citizens is intended to provide a solution. Franchises are structured to address the needs of citizens independent of internal departmental structures. For delivering services online, governments pursue the development of a One-Stop Portal, which structures information and services through those franchises. Thus, each franchise can be mapped to a specific service bundle, which groups together services that are deemed to be of relevance to a specific citizen need. This study focuses on the development and evaluation of these service bundles. In particular, two research questions guide the line of investigation of this study: Research Question 1): What methods can be used by governments to identify service bundles as part of governmental One-Stop Portals? Research Question 2): How can the quality of service bundles in governmental One-Stop Portals be evaluated? The first research question asks about the identification of suitable service bundle identification methods. A literature review was conducted, to, initially, conceptualise the service bundling task, in general. As a consequence, a 4-layer model of service bundling and a morphological box were created, detailing characteristics that are of relevance when identifying service bundles. Furthermore, a literature review of Decision-Support Systems was conducted to identify approaches of relevance in different bundling scenarios. These initial findings were complemented by targeted studies of multiple leading governments in the e-government domain, as well as with a local expert in the field. Here, the aim was to identify the current status of online service delivery and service bundling in practice. These findings led to the conceptualising of two service bundle identification methods, applicable in the context of Queensland Government: On the one hand, a provider-driven approach, based on service description languages, attributes, and relationships between services was conceptualised. As well, a citizen-driven approach, based on analysing the outcomes from content identification and grouping workshops with citizens, was also conceptualised. Both methods were then applied and evaluated in practice. The conceptualisation of the provider-driven method for service bundling required the initial specification of relevant attributes that could be used to identify similarities between services called relationships; these relationships then formed the basis for the identification of service bundles. This study conceptualised and defined seven relationships, namely ‘Co-location’, ‘Resource’, ‘Co-occurrence’, ‘Event’, ‘Consumer’, ‘Provider’, and ‘Type’. The relationships, and the bundling method itself, were applied and refined as part of six Action Research cycles in collaboration with the Queensland Government. The findings show that attributes and relationships can be used effectively as a means for bundle identification, if distinct decision rules are in place to prescribe how services are to be identified. For the conceptualisation of the citizen-driven method, insights from the case studies led to the decision to involve citizens, through card sorting activities. Based on an initial list of services, relevant for a certain franchise, participating citizens grouped services according to their liking. The card sorting activity, as well as the required analysis and aggregation of the individual card sorting results, was analysed in depth as part of this study. A framework was developed that can be used as a decision-support tool to assist with the decision of what card sorting analysis method should be utilised in a given scenario. The characteristic features associated with card sorting in a government context led to the decision to utilise statistical analysis approaches, such as cluster analysis and factor analysis, to aggregate card sorting results. The second research question asks how the quality of service bundles can be assessed. An extensive literature review was conducted focussing on bundle, portal, and e-service quality. It was found that different studies use different constructs, terminology, and units of analysis, which makes comparing these models a difficult task. As a direct result, a framework was conceptualised, that can be used to position past and future studies in this research domain. Complementing the literature review, interviews conducted as part of the case studies with leaders in e-government, indicated that, typically, satisfaction is evaluated for the overall portal once the portal is online, but quality tests are not conducted during the development phase. Consequently, a research model which appropriately defines perceived service bundle quality would need to be developed from scratch. Based on existing theory, such as Theory of Reasoned Action, Expectation Confirmation Theory, and Theory of Affordances, perceived service bundle quality was defined as an inferential belief. Perceived service bundle quality was positioned within the nomological net of services. Based on the literature analysis on quality, and on the subsequent work of a focus group, the hypothesised antecedents (descriptive beliefs) of the construct and the associated question items were defined and the research model conceptualised. The model was then tested, refined, and finally validated during six Action Research cycles. Results show no significant difference in higher quality or higher satisfaction among users for either the provider-driven method or for the citizen-driven method. The decision on which method to choose, it was found, should be based on contextual factors, such as objectives, resources, and the need for visibility. The constructs of the bundle quality model were examined. While the quality of bundles identified through the citizen-centric approach could be explained through the constructs ‘Navigation’, ‘Ease of Understanding’, and ‘Organisation’, bundles identified through the provider-driven approach could be explained solely through the constructs ‘Navigation’ and ‘Ease of Understanding’. An active labelling style for bundles, as part of the provider-driven Information Architecture, had a larger impact on ‘Quality’ than the topical labelling style used in the citizen-centric Information Architecture. However, ‘Organisation’, reflecting the internal, logical structure of the Information Architecture, was a significant factor impacting on ‘Quality’ only in the citizen-driven Information Architecture. Hence, it was concluded that active labelling can compensate for a lack of logical structure. Further studies are needed to further test this conjecture. Such studies may involve building alternative models and conducting additional empirical research (e.g. use of an active labelling style for the citizen-driven Information Architecture). This thesis contributes to the body of knowledge in several ways. Firstly, it presents an empirically validated model of the factors explaining and predicting a citizen’s perception of service bundle quality. Secondly, it provides two alternative methods that can be used by governments to identify service bundles in structuring the content of a One-Stop Portal. Thirdly, this thesis provides a detailed narrative to suggest how the recent paradigm shift in the public domain, towards a citizen-centric focus, can be pursued by governments; the research methodology followed by this study can serve as an exemplar for governments seeking to achieve a citizen-centric approach to service delivery.

Dosimetric effects of a high-density spinal implant

In this study, a treatment plan for a spinal lesion, with all beams transmitted though a titanium vertebral reconstruction implant, was used to investigate the potential effect of a high-density implant on a three-dimensional dose distribution for a radiotherapy treatment. The BEAMnrc/DOSXYZnrc and MCDTK Monte Carlo codes were used to simulate the treatment using both a simplified, recltilinear model and a detailed model incorporating the full complexity of the patient anatomy and treatment plan. The resulting Monte Carlo dose distributions showed that the commercial treatment planning system failed to accurately predict both the depletion of dose downstream of the implant and the increase in scattered dose adjacent to the implant. Overall, the dosimetric effect of the implant was underestimated by the commercial treatment planning system and overestimated by the simplified Monte Carlo model. The value of performing detailed Monte Carlo calculations, using the full patient and treatment geometry, was demonstrated.

Measurement of a PAGAT gel dosimeter by ultrasound computed tomography

In this work we used a 3D quantitative CT ultrasound imaging system to characterise polymer gel dosimeters. The system comprised of two identical 5 MHz 128 element phased-array ultrasound transducers co-axially aligned and submerged in water as a coupling agent. Rotational and translational movement of the gel dosimeter sample between the transducers were performed using a robotic arm. Ultrasound signals were generated and received using an Olympus Omniscan unit. Dose sensitivity of attenuation and time of flight ultrasonic parameters were assessed using this system.

Quantitative evaluation of polymer gel dosimeters by broadband ultrasound attenuation

Ultrasound has been examined previously as an alternative readout method for irradiated polymer gel dosimeters, with authors reporting varying dose response to ultrasound transmission measurements. In this current work we extend previous work to measure the broadband ultrasound attenuation (BUA) response of irradiated PAGAT gel dosimeters, using a novel ultrasound computed tomography system.

The effect of Fe doping on adsorption of CO2/N2within carbon nanotubes : a density functional theory study with dispersion corrections

An ab initio density functional theory (DFT) study with correction for dispersive interactions was performed to study the adsorption of N2 and CO2 inside an (8, 8) single-walled carbon nanotube. We find that the approach of combining DFT and van der Waals correction is very effective for describing the long-range interaction between N2/CO2 and the carbon nanotube (CNT). Surprisingly, exohedral doping of an Fe atom onto the CNT surface will only affect the adsorption energy of the quadrupolar CO2 molecule inside the CNT (20–30%), and not that of molecular N2. Our results suggest the feasibility of enhancement of CO2/N2 separation in CNT-based membranes by using exohedral doping of metal atoms.

Atomic hydrogen diffusion in novel magnesium nanostructures : the impact of incorporated subsurface carbon atoms

Ab initio Density Functional Theory (DFT) calculations are performed to study the diffusion of atomic hydrogen on a Mg(0001) surface and their migration into the subsurface layers. A carbon atom located initially on a Mg(0001) surface can migrate into the sub-surface layer and occupy a fcc site, with charge transfer to the C atom from neighboring Mg atoms. The cluster of postively charged Mg atoms surrounding a sub-surface C is then shown to facilitate the dissociative chemisorption of molecular hydrogen on the Mg(0001) surface, and the surface migration and subsequent diffusion into the subsurface of atomic hydrogen. This helps rationalize the experimentally-observed improvement in absorption kinetics of H2 when graphite or single walled carbon nanotubes (SWCNT) are introduced into the Mg powder during ball milling.

Designing the information architecture of governmental one-stop portals : on the application and analysis of card sorting

The latest paradigm shift in government, termed Transformational Government, puts the citizen in the centre of attention. Including citizens in the design of online one-stop portals can help governmental organisations to become more customer focussed. This study describes the initial efforts of an Australian state government to develop an information architecture to structure the content of their future one-stop portal. Hereby, card sorting exercises have been conducted and analysed, utilising contemporary approaches found in academic and non-scientific literature. This paper describes the findings of the card sorting exercises in this particular case and discusses the suitability of the applied approaches in general. These are distinguished into non-statistical, statistical, and hybrid approaches. Thus, on the one hand, this paper contributes to academia by describing the application of different card sorting approaches and discussing their strengths and weaknesses. On the other hand, this paper contributes to practice by explaining the approach that has been taken by the authors’ research partner in order to develop a customer-focussed governmental one-stop portal. Thus, they provide decision support for practitioners with regard to different analysis methods that can be used to complement recent approaches in Transformational Government.

The role of V2O5 on the dehydrogenation and hydrogenation in magnesium hydride : An ab initio study

Ab initio density functional theory calculations are performed to study the experimentally observed catalytic role of V2O5 in the recycling of hydrogen in magnesium hydride. We find that the Mg–H bond length becomes elongated when MgH2 clusters are positioned on single, two, and three coordinated oxygen sites (O1, O2, and O3) on the V2O5(001) surface. Molecular hydrogen is predicted to spontaneously form at the hole site on the V2O5(001) surface. Additionally, the activation barrier for the dissociation of hydrogen on V-doped Mg(0001) surface is 0.20 eV, which is only 1/5 of that on pure Mg(0001) surface. Our results indicate that oxygen sites on the V2O5(001)surface and the V dopant in Mg may be important facilitators for dehydrogenation and rehydrogenation, respectively. The understanding gained here will aid in the rational design and development of Mg-based hydrogen storage materials.

Investigation of Association between PFO complicated by cryptogenic stroke and a common variant of the cardiac transcription factor GATA4

Patent foramen ovale (PFO) is associated with clinical conditions including cryptogenic stroke, migraine and varicose veins. Data from studies in humans and mouse suggest that PFO and the secundum form of atrial septal defect (ASDII) exist in an anatomical continuum of septal dysmorphogenesis with a common genetic basis. Mutations in multiple members of the evolutionarily conserved cardiac transcription factor network, including GATA4, cause or predispose to ASDII and PFO. Here, we assessed whether the most prevalent variant of the GATA4 gene, S377G, was significantly associated with PFO or ASD. Our analysis of world indigenous populations showed that GATA4 S377G was largely Caucasian-specific, and so subjects were restricted to those of Caucasian descent. To select for patients with larger PFO, we limited our analysis to those with cryptogenic stroke in which PFO was a subsequent finding. In an initial study of Australian subjects, we observed a weak association between GATA4 S377G and PFO/Stroke relative to Caucasian controls in whom ASD and PFO had been excluded (OR = 2.16; p = 0.02). However, in a follow up study of German Caucasians no association was found with either PFO or ASD. Analysis of combined Australian and German data confirmed the lack of a significant association. Thus, the common GATA4 variant S377G is likely to be relatively benign in terms of its participation in CHD and PFO/Stroke.