Reversibility Iteration Method to Understand Reaction Networks and to Solve Micro-Kinetics in Heterogeneous Catalysis

Solving microkinetics of catalytic systems, which bridges microscopic processes and macroscopic reaction rates, is currently vital for understanding catalysis in silico. However, traditional microkinetic solvers possess several drawbacks that make the process slow and unreliable for complicated catalytic systems. In this paper, a new approach, the so-called reversibility iteration method (RIM), is developed to solve microkinetics for catalytic systems. Using the chemical potential notation we previously proposed to simplify the kinetic framework, the catalytic systems can be analytically illustrated to be logically equivalent to the electric circuit, and the reaction rate and coverage can be calculated by updating the values of reversibilities. Compared to the traditional modified Newton iteration method (NIM), our method is not sensitive to the initial guess of the solution and typically requires fewer iteration steps. Moreover, the method does not require arbitrary-precision arithmetic and has a higher probability of successfully solving the system. These features make it ∼1000 times faster than the modified Newton iteration method for the systems we tested. Moreover, the derived concept and the mathematical framework presented in this work may provide new insight into catalytic reaction networks.

A proposal to the supervision of processes in an industrial environment with heterogeneous systems

SOUZA, Rodrigo B. ; MEDEIROS, Adelardo A. D. ; NASCIMENTO, João Maria A. ; GOMES, Heitor P. ; MAITELLI, André L. A Proposal to the Supervision of Processes in an Industrial Environment with Heterogeneous Systems. In: INTERNATIONAL CONFERENCE OF THE IEEEOF THE INDUSTRUI ELECTRONICS SOCIETY,32., Paris, 2006, Paris. Anais... Paris: IECON, 2006

Geometric versus Model Predictive Control based guidance algorithms for fixed-wing UAVs in the presence of very strong wind fields.

The recent years have witnessed increased development of small, autonomous fixed-wing Unmanned Aerial Vehicles (UAVs). In order to unlock widespread applicability of these platforms, they need to be capable of operating under a variety of environmental conditions. Due to their small size, low weight, and low speeds, they require the capability of coping with wind speeds that are approaching or even faster than the nominal airspeed. In this thesis, a nonlinear-geometric guidance strategy is presented, addressing this problem. More broadly, a methodology is proposed for the high-level control of non-holonomic unicycle-like vehicles in the presence of strong flowfields (e.g. winds, underwater currents) which may outreach the maximum vehicle speed. The proposed strategy guarantees convergence to a safe and stable vehicle configuration with respect to the flowfield, while preserving some tracking performance with respect to the target path. As an alternative approach, an algorithm based on Model Predictive Control (MPC) is developed, and a comparison between advantages and disadvantages of both approaches is drawn. Evaluations in simulations and a challenging real-world flight experiment in very windy conditions confirm the feasibility of the proposed guidance approach.

Event Monitoring Web Services for Heterogeneous Information Systems

Heterogeneity has to be taken into account when integrating a set of existing information sources into a distributed information system that are nowadays often based on Service- Oriented Architectures (SOA). This is also particularly applicable to distributed services such as event monitoring, which are useful in the context of Event Driven Architectures (EDA) and Complex Event Processing (CEP). Web services deal with this heterogeneity at a technical level, also providing little support for event processing. Our central thesis is that such a fully generic solution cannot provide complete support for event monitoring; instead, source specific semantics such as certain event types or support for certain event monitoring techniques have to be taken into account. Our core result is the design of a configurable event monitoring (Web) service that allows us to trade genericity for the exploitation of source specific characteristics. It thus delivers results for the areas of SOA, Web services, CEP and EDA.

Event Monitoring Based On Web Services for Heterogeneous Event Sources

This article discusses event monitoring options for heterogeneous event sources as they are given in nowadays heterogeneous distributed information systems. It follows the central assumption, that a fully generic event monitoring solution cannot provide complete support for event monitoring; instead, event source specific semantics such as certain event types or support for certain event monitoring techniques have to be taken into account. Following from this, the core result of the work presented here is the extension of a configurable event monitoring (Web) service for a variety of event sources. A service approach allows us to trade genericity for the exploitation of source specific characteristics. It thus delivers results for the areas of SOA, Web services, CEP and EDA.

A proposal to the supervision of processes in an industrial environment with heterogeneous systems

SOUZA, Rodrigo B. ; MEDEIROS, Adelardo A. D. ; NASCIMENTO, João Maria A. ; GOMES, Heitor P. ; MAITELLI, André L. A Proposal to the Supervision of Processes in an Industrial Environment with Heterogeneous Systems. In: INTERNATIONAL CONFERENCE OF THE IEEEOF THE INDUSTRUI ELECTRONICS SOCIETY,32., Paris, 2006, Paris. Anais... Paris: IECON, 2006

Dynamic Resource Allocation in Wireless Heterogeneous Networks

Deployment of low power basestations within cellular networks can potentially increase both capacity and coverage. However, such deployments require efficient resource allocation schemes for managing interference from the low power and macro basestations that are located within each other’s transmission range. In this dissertation, we propose novel and efficient dynamic resource allocation algorithms in the frequency, time and space domains. We show that the proposed algorithms perform better than the current state-of-art resource management algorithms. In the first part of the dissertation, we propose an interference management solution in the frequency domain. We introduce a distributed frequency allocation scheme that shares frequencies between macro and low power pico basestations, and guarantees a minimum average throughput to users. The scheme seeks to minimize the total number of frequencies needed to honor the minimum throughput requirements. We evaluate our scheme using detailed simulations and show that it performs on par with the centralized optimum allocation. Moreover, our proposed scheme outperforms a static frequency reuse scheme and the centralized optimal partitioning between the macro and picos. In the second part of the dissertation, we propose a time domain solution to the interference problem. We consider the problem of maximizing the alpha-fairness utility over heterogeneous wireless networks (HetNets) by jointly optimizing user association, wherein each user is associated to any one transmission point (TP) in the network, and activation fractions of all TPs. Activation fraction of a TP is the fraction of the frame duration for which it is active, and together these fractions influence the interference seen in the network. To address this joint optimization problem which we show is NP-hard, we propose an alternating optimization based approach wherein the activation fractions and the user association are optimized in an alternating manner. The subproblem of determining the optimal activation fractions is solved using a provably convergent auxiliary function method. On the other hand, the subproblem of determining the user association is solved via a simple combinatorial algorithm. Meaningful performance guarantees are derived in either case. Simulation results over a practical HetNet topology reveal the superior performance of the proposed algorithms and underscore the significant benefits of the joint optimization. In the final part of the dissertation, we propose a space domain solution to the interference problem. We consider the problem of maximizing system utility by optimizing over the set of user and TP pairs in each subframe, where each user can be served by multiple TPs. To address this optimization problem which is NP-hard, we propose a solution scheme based on difference of submodular function optimization approach. We evaluate our scheme using detailed simulations and show that it performs on par with a much more computationally demanding difference of convex function optimization scheme. Moreover, the proposed scheme performs within a reasonable percentage of the optimal solution. We further demonstrate the advantage of the proposed scheme by studying its performance with variation in different network topology parameters.

IVIS: Search and visualization on heterogeneous information networks

We build a system to support search and visualization on heterogeneous information networks. We first build our system on a specialized heterogeneous information network: DBLP. The system aims to facilitate people, especially computer science researchers, toward a better understanding and user experience about academic information networks. Then we extend our system to the Web. Our results are much more intuitive and knowledgeable than the simple top-k blue links from traditional search engines, and bring more meaningful structural results with correlated entities. We also investigate the ranking algorithm, and we show that the personalized PageRank and proposed Hetero-personalized PageRank outperform the TF-IDF ranking or mixture of TF-IDF and authority ranking. Our work opens several directions for future research.

Exploiting Nested Parallelism on Heterogeneous Processors

Heterogeneous computing systems have become common in modern processor architectures. These systems, such as those released by AMD, Intel, and Nvidia, include both CPU and GPU cores on a single die available with reduced communication overhead compared to their discrete predecessors. Currently, discrete CPU/GPU systems are limited, requiring larger, regular, highly-parallel workloads to overcome the communication costs of the system. Without the traditional communication delay assumed between GPUs and CPUs, we believe non-traditional workloads could be targeted for GPU execution. Specifically, this thesis focuses on the execution model of nested parallel workloads on heterogeneous systems. We have designed a simulation flow which utilizes widely used CPU and GPU simulators to model heterogeneous computing architectures. We then applied this simulator to non-traditional GPU workloads using different execution models. We also have proposed a new execution model for nested parallelism allowing users to exploit these heterogeneous systems to reduce execution time.

Quantifying uplift and denudation of a thermally heterogeneous crust: a detailed multi-thermochronometeric study of central west Britain

Topography is often thought as exclusively linked to mountain ranges formed by plates collision. It is now, however, known that apart from compression, uplift and denudation of rocks may be triggered by rifting, like it happens at elevated passive margins, and away from plate boundaries by both intra-plate stress causing reactivation of older structures, and by epeirogenic movements driven by mantle dynamics and initiating long-wavelength uplift. In the Cenozoic, central west Britain and other parts of the North Atlantic margins experienced multiple episodes of rock uplift and denudation that have been variable both at spatial and temporal scales. The origin of topography in central west Britain is enigmatic, and because of its location, it may be related to any of the processes mentioned above. In this study, three low temperature thermochronometers, the apatite fission track (AFT) and apatite and zircon (U-Th-Sm)/He (AHe and ZHe, respectively) methods were used to establish the rock cooling history from 200◦C to 30◦C. The samples were collected from the intrusive rocks in the high elevation, high relief regions of the Lake District (NW England), southern Scotland and northern Wales. AFT ages from the region are youngest (55–70 Ma) in the Lake District and increase northwards into southern Scotland and southwards in north Wales (>200 Ma). AHe and ZHe ages show no systematic pattern; the former range from 50 to 80 Ma and the latter tend to record the post-emplacement cooling of the intrusions (200–400 Ma). The complex, multi-thermochronometric inverse modelling suggests a ubiquitous, rapid Late Cretaceous/early Palaeogene cooling event that is particularly marked in Lake District and Criffell. The timing and rate of cooling in southern Scotland and in northern Wales is poorly resolved as the amount of cooling was less than 60◦C. The Lake District plutons were at >110◦C prior to the early Palaeogene; cooling due to a combined effect of high heat flow, from the heat producing granite batholith, and the blanketing effect of the overlying low conductivity Late Mesozoic limestones and mudstones. Modelling of the heat transfer suggests that this combination produced an elevated geothermal gradient within the sedimentary rocks (50–70◦C/km) that was about two times higher than at the present day. Inverse modelling of the AFT and AHe data taking the crustal structure into consideration suggests that denudation was the highest, 2.0–2.5 km, in the coastal areas of the Lake District and southern Scotland, gradually decreasing to less than 1 km in the northern Southern Uplands and northern Wales. Both the rift-related uplift and the intra-plate compression poorly correlate with the timing, location and spatial distribution of the early Palaeogene denudation. The pattern of early Palaeogene denudation correlates with the thickness of magmatic underplating, if the changes of mean topography, Late Cretaceous water depth and eroded rock density are taken into consideration. However, the uplift due to underplating alone cannot fully justify the total early Palaeogene denudation. The amount that is not ex- plained by underplating is, however, roughly spatially constant across the study area and can be referred to the transient thermal uplift induced by the mantle plume arrival. No other mechanisms are required to explain the observed pattern of denudation. The onset of denudation across the region is not uniform. Denudation started at 70–75 Ma in the central part of the Lake District whereas the coastal areas the rapid erosion appears to have initiated later (65–60 Ma). This is ~10 Ma earlier than the first vol- canic manifestation of the proto-Iceland plume and favours the hypothesis of the short period of plume incubation below the lithosphere before the volcanism. In most of the localities, the rocks had cooled to temperatures lower than 30◦C by the end of the Palaeogene, suggesting that the total Neogene denudation was, at a maximum, several hundreds of metres. Rapid cooling in the last 3 million years is resolved in some places in southern Scotland, where it could be explained by glacial erosion and post-glacial isostatic uplift.

Visual programming in a heterogeneous multi-core environment

É do conhecimento geral de que, hoje em dia, a tecnologia evolui rapidamente. São criadas novas arquitecturas para resolver determinadas limitações ou problemas. Por vezes, essa evolução é pacífica e não requer necessidade de adaptação e, por outras, essa evolução pode Implicar mudanças. As linguagens de programação são, desde sempre, o principal elo de comunicação entre o programador e o computador. Novas linguagens continuam a aparecer e outras estão sempre em desenvolvimento para se adaptarem a novos conceitos e paradigmas. Isto requer um esforço extra para o programador, que tem de estar sempre atento a estas mudanças. A Programação Visual pode ser uma solução para este problema. Exprimir funções como módulos que recebem determinado Input e retomam determinado output poderá ajudar os programadores espalhados pelo mundo, através da possibilidade de lhes dar uma margem para se abstraírem de pormenores de baixo nível relacionados com uma arquitectura específica. Esta tese não só mostra como combinar as capacidades do CeII/B.E. (que tem uma arquitectura multi­processador heterogénea) com o OpenDX (que tem um ambiente de programação visual), como também demonstra que tal pode ser feito sem grande perda de performance. ABSTRACT; lt is known that nowadays technology develops really fast. New architectures are created ln order to provide new solutions for different technology limitations and problems. Sometimes, this evolution is pacific and there is no need to adapt to new technologies, but things also may require a change every once ln a while. Programming languages have always been the communication bridge between the programmer and the computer. New ones keep coming and other ones keep improving ln order to adapt to new concepts and paradigms. This requires an extra-effort for the programmer, who always needs to be aware of these changes. Visual Programming may be a solution to this problem. Expressing functions as module boxes which receive determined Input and return determined output may help programmers across the world by giving them the possibility to abstract from specific low-level hardware issues. This thesis not only shows how the CeII/B.E. (which has a heterogeneous multi-core architecture) capabilities can be combined with OpenDX (which has a visual programming environment), but also demonstrates that lt can be done without losing much performance.

Active site engineering for heterogeneous catalysis using emerging nano-structured materials

The growing concern about the depletion of oil has spurred worldwide interest in finding alternative feedstocks for important petrochemical commodities and fuels. On the one hand, the enormous re-serves found (208 trillion cubic feet proven1), environmental sustainability and lower overall costs point to natural gas as the primary source for energy and chemicals in the near future.2 Nowadays the transformation of methane into useful chemicals and liquid fuels is only feasible via synthesis gas, a mixture of molecular hydrogen and carbon monoxide, that is further transformed to methanol or to hydrocarbons under moderate reaction conditions (150-350 °C and 10-100 bar).3 For a major cost reduction and in order to valorize small natural gas sources, either more efficient "syngas to products" catalysts should be produced or the manner in which methane is initially activated should be changed, ideally by developing catalysts able to directly oxidize methane to interesting products such as methanol. On the other hand, from the point of view of CO2 emissions, the use of the re-maining fossil resources will further contribute to global warming. In this scenario, the development of efficient routes for the transformation of CO2 into useful chemicals and fuels would represent a considerable step forward towards sustainability. Indeed, the environmental and economic incen-tives to develop processes for the conversion of CO2 into fuels and chemicals are great. However, for such conversions to become economically feasible, considerable research is necessary. In this lecture we will summarize our recent efforts into the design of new catalytic systems, based on MOFs and COFs, to address these challenges. Examples include the development of new Fe based FTS catalysts, electrocatalysts for the selective conversion of CO2 into syngas, the development of efficient catalysts for the utilization of formic acid as hydrogen storage vector and the development of new enzyme inspired systems for the direct transformation of methane to methanol under mild reaction conditions. References (1) http://www.clearonmoney.com/dw/doku.php?id=public:natural_gas_reserves. (2) Derouane, E. G.; Parmon, V.; Lemos, F.; Ribeiro, F. R. Sustainable Strategies for the Up-grading of Natural Gas: Fundamentals, Challenges, and Opportunities; Springer, 2005. (3) Rofer-DePoorter, C. K. Chemical Reviews. ACS Publications 1981, pp 447–474.