Molecular dynamics simulation (MDS) to study nanoscale machining processes

Molecular Dynamics Simulations (MDS) are constantly being used to make important contributions to our fundamental understanding of material behaviour, at the atomic scale, for a variety of thermodynamic processes. This chapter shows that molecular dynamics simulation is a robust numerical analysis tool in addressing a range of complex nanofinishing (machining) problems that are otherwise difficult or impossible to understand using other methods. For example the mechanism of nanometric cutting of silicon carbide is influenced by a number of variables such as machine tool performance, machining conditions, material properties, and cutting tool performance (material microstructure and physical geometry of the contact) and all these variables cannot be monitored online through experimental examination. However, these could suitably be studied using an advanced simulation based approach such as MDS. This chapter details how MD simulation can be used as a research and commercial tool to understand key issues of ultra precision manufacturing research problems and a specific case was addressed by studying diamond machining of silicon carbide. While this is appreciable, there are a lot of challenges and opportunities in this fertile area. For example, the world of MD simulations is dependent on present day computers and the accuracy and reliability of potential energy functions [109]. This presents a limitation: Real-world scale simulation models are yet to be developed. The simulated length and timescales are far shorter than the experimental ones which couples further with the fact that contact loading simulations are typically done in the speed range of a few hundreds of m/sec against the experimental speed of typically about 1 m/sec [17]. Consequently, MD simulations suffer from the spurious effects of high cutting speeds and the accuracy of the simulation results has yet to be fully explored. The development of user-friendly software could help facilitate molecular dynamics as an integral part of computer-aided design and manufacturing to tackle a range of machining problems from all perspectives, including materials science (phase of the material formed due to the sub-surface deformation layer), electronics and optics (properties of the finished machined surface due to the metallurgical transformation in comparison to the bulk material), and mechanical engineering (extent of residual stresses in the machined component) [110]. Overall, this chapter provided key information concerning diamond machining of SiC which is classed as hard, brittle material. From the analysis presented in the earlier sections, MD simulation has helped in understanding the effects of crystal anisotropy in nanometric cutting of 3C-SiC by revealing the atomic-level deformation mechanisms for different crystal orientations and cutting directions. In addition to this, the MD simulation revealed that the material removal mechanism on the (111) surface of 3C-SiC (akin to diamond) is dominated by cleavage. These understandings led to the development of a new approach named the “surface defect machining” method which has the potential to be more effective to implement than ductile mode micro laser assisted machining or conventional nanometric cutting.

Exploiting Direct Links for Physical Layer Security in Multi-User Multi-Relay Networks

We present two physical layer secure transmission schemes for multi-user multi-relay networks, where the communication from M users to the base station is assisted by direct links and by N decode-and-forward relays. In this network, we consider that a passive eavesdropper exists to overhear the transmitted information, which entails exploiting the advantages of both direct and relay links for physical layer security enhancement. To fulfill this requirement, we investigate two criteria for user and relay selection and examine the achievable secrecy performance. Criterion I performs a joint user and relay selection, while Criterion II performs separate user and relay selections, with a lower implementation complexity. We derive a tight lower bound on the secrecy outage probability for Criterion I and an accurate analytical expression for the secrecy outage probability for Criterion II. We further derive the asymptotic secrecy outage probabilities at high transmit signal-to-noise ratios and high main-to-eavesdropper ratios for both criteria. We demonstrate that the secrecy diversity order is min (MN, M + N) for Criterion I, and N for Criterion II. Finally, we present numerical and simulation results to validate the proposed analysis, and show the occurrence condition of the secrecy outage probability floor

An Automated Design Framework for Assembly Task Simulation

This paper presents an automated design framework for the development of individual part forming tools for a composite stiffener. The framework uses parametrically developed design geometries for both the part and its layup tool. The framework has been developed with a functioning user interface where part / tool combinations are passed to a virtual environment for utility based assessment of their features and assemblability characteristics. The work demonstrates clear benefits in process design methods with conventional design timelines reduced from hours and days to minutes and seconds. The methods developed here were able to produce a digital mock up of a component with its associated layup tool in less than 3 minutes. The virtual environment presenting the design to the designer for interactive assembly planning was generated in 20 seconds. Challenges still exist in determining the level of reality required to provide an effective learning environment in the virtual world. Full representation of physical phenomena such as gravity, part clashes and the representation of standard build functions require further work to represent real physical phenomena more accurately.

Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

Real-space grids are a powerful alternative for the simulation of electronic systems. One of the main advantages of the approach is the flexibility and simplicity of working directly in real space where the different fields are discretized on a grid, combined with competitive numerical performance and great potential for parallelization. These properties constitute a great advantage at the time of implementing and testing new physical models. Based on our experience with the Octopus code, in this article we discuss how the real-space approach has allowed for the recent development of new ideas for the simulation of electronic systems. Among these applications are approaches to calculate response properties, modeling of photoemission, optimal control of quantum systems, simulation of plasmonic systems, and the exact solution of the Schrödinger equation for low-dimensionality systems.

Techno-Economic Feasibility of Selective CO2 Capture Processes from Biogas Streams using Ionic Liquids as Physical Absorbents

Biogas from anaerobic digestion of sewage sludge is a renewable resource with high energy content, which is formed mainly of CH4 (40-75 vol.%) and CO2 (15-60 vol.%) Other components such as water (H2O, 5-10 vol.%) and trace amounts of hydrogen sulfide and siloxanes can also be present. A CH4-rich stream can be produced by removing the CO2 and other impurities so that the upgraded bio-methane can be injected into the natural gas grid or used as a vehicle fuel. The main objective of this paper is to develop a new modeling methodology to assess the technical and economic performance of biogas upgrading processes using ionic liquids which physically absorb CO2. Three different ionic liquids, namely the 1-ethyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide, 1-hexyl-3-methylimidazoliumbis[(trifluoromethyl)sulfonyl]imide and trihexyl(tetradecyl)phosphonium bis[(trifluoromethyl)sulfonyl]imide, are considered for CO2 capture in a pressure-swing regenerative absorption process. The simulation software Aspen Plus and Aspen Process Economic Analyzer is used to account for mass and energy balances as well as equipment cost. In all cases, the biogas upgrading plant consists of a multistage compressor for biogas compression, a packed absorption column for CO2 absorption, a flash evaporator for solvent regeneration, a centrifugal pump for solvent recirculation, a pre-absorber solvent cooler and a gas turbine for electricity recovery. The evaluated processes are compared in terms of energy efficiency, capital investment and bio-methane production costs. The overall plant efficiency ranges from 71-86 % whereas the bio-methane production cost ranges from £6.26-7.76 per GJ (LHV). A sensitivity analysis is also performed to determine how several technical and economic parameters affect the bio-methane production costs. The results of this study show that the simulation methodology developed can predict plant efficiencies and production costs of large scale CO2 capture processes using ionic liquids without having to rely on gas solubility experimental data.

Behavioral modeling optimization and enhancement for high-speed analog mixed-signal I/O interfaces

A integridade do sinal em sistemas digitais interligados de alta velocidade, e avaliada através da simulação de modelos físicos (de nível de transístor) é custosa de ponto vista computacional (por exemplo, em tempo de execução de CPU e armazenamento de memória), e exige a disponibilização de detalhes físicos da estrutura interna do dispositivo. Esse cenário aumenta o interesse pela alternativa de modelação comportamental que descreve as características de operação do equipamento a partir da observação dos sinais eléctrico de entrada/saída (E/S). Os interfaces de E/S em chips de memória, que mais contribuem em carga computacional, desempenham funções complexas e incluem, por isso, um elevado número de pinos. Particularmente, os buffers de saída são obrigados a distorcer os sinais devido à sua dinâmica e não linearidade. Portanto, constituem o ponto crítico nos de circuitos integrados (CI) para a garantia da transmissão confiável em comunicações digitais de alta velocidade. Neste trabalho de doutoramento, os efeitos dinâmicos não-lineares anteriormente negligenciados do buffer de saída são estudados e modulados de forma eficiente para reduzir a complexidade da modelação do tipo caixa-negra paramétrica, melhorando assim o modelo standard IBIS. Isto é conseguido seguindo a abordagem semi-física que combina as características de formulação do modelo caixa-negra, a análise dos sinais eléctricos observados na E/S e propriedades na estrutura física do buffer em condições de operação práticas. Esta abordagem leva a um processo de construção do modelo comportamental fisicamente inspirado que supera os problemas das abordagens anteriores, optimizando os recursos utilizados em diferentes etapas de geração do modelo (ou seja, caracterização, formulação, extracção e implementação) para simular o comportamento dinâmico não-linear do buffer. Em consequência, contributo mais significativo desta tese é o desenvolvimento de um novo modelo comportamental analógico de duas portas adequado à simulação em overclocking que reveste de um particular interesse nas mais recentes usos de interfaces de E/S para memória de elevadas taxas de transmissão. A eficácia e a precisão dos modelos comportamentais desenvolvidos e implementados são qualitativa e quantitativamente avaliados comparando os resultados numéricos de extracção das suas funções e de simulação transitória com o correspondente modelo de referência do estado-da-arte, IBIS.

‘Racialised’ pedagogic practices influencing young Muslims' physical culture

Background: There is growing concern surrounding the ‘racialised’ body and the way young people develop dispositions towards physical activity (PA) and sports, and more broadly to physical culture. This paper draws on Bourdieu's social theory in an effort to explore the ways in which the intersectionality of various fields (family, religion and school) and their dimensions (culture and social class) influence young Muslims' physical culture. Purpose: More specifically the paper examines the ‘racialised’ pedagogic practices in various fields that influence young Muslims' dispositions to physical culture. Method: The study reports on the voices of 40 participants identifying as young Muslims (12–15 years old; 20 girls and 20 boys) from one secondary school in the South of England, UK. A case study approach was used to explore participants’ understanding, meaning, structural conditions and personal agency with regard to physical culture and ‘racialised’ body pedagogies. Data include semi-structured paired interviews with participants. Data were analysed using thematic analysis. More specifically, thematic analysis based on the notion of ‘fields' informed deductive and inductive procedures. Findings: Results suggested that religion had limited influence on the participants' agency when intersecting with schooling and social class with regard to embodiment of active physical culture. Economic capital, on the other hand, had a considerable influence on participants’ physical culture as it contributed to young people's access to PA opportunities, agency and body pedagogies. In addition, the study concludes that fields outside the school play a significant role in influencing and enabling young Muslims’ physical culture. Conclusions: One of the most significant implications of this study is emphasising that young Muslims should not be viewed as a homogenous group as various fields intersect to influence their participation in physical education and their embodiment of physical culture. Identified fields and their markers make dispositions unique, dependent upon characteristics and their relative influence.

Modelling and simulation of three-phase power transformers

This paper presents the development and implementation of a digital simulation model of a three-phase, three-leg, power transformer. The proposed model, implemented in MATLAB environment, is based on the physical concept of representing windings as mutually coupled coils, and it is intended to study its adequacy to incorporate, at a later stage, the influences of the occurrence of windings inter- turn short-circuits. Both simulation and laboratory tests results, obtained so far, for a three-phase, 6 kVA transformer, demonstrate the adequacy of the model under normal operating conditions.

Identifying the Influence of Channel Morphology on Physical Habitat Availability for Native Fish: Application to the Two-spined Blackfish (Gadopsis bispinosus) in the Cotter River, Australia.

The impact of channel morphology and flow on physical habitat availability for the two-spined blackfish (Gadopsis bispinosus) was assessed in the Cotter River, ACT, Australia. Physical habitat requirements for three life stages were identified based on previous field sampling in the Cotter River. Two sites were selected with contrasting channel morphology: Spur Hole, with a moderate gradient and runs and glides, and Vanity’s Crossing, with a steeper gradient, rapids, and fast-flowing pools. Physical Habitat Simulation System (PHABSIM) was used to simulate the flow v. physical habitat availability relationship for each life stage at both sites. Clear differences were apparent between sites, with Spur Hole characterised by increasing habitat with increasing flow and Vanity’s Crossing showing the opposite relationship. The nature of the channel morphology determined this difference, with Spur Hole characterised by marginal zones becoming inundated at higher flows and providing additional suitable physical habitat as discharge increases. Vanity’s Crossing does not contain similar marginal zones. Further analysis demonstrated that high water velocity was the most important factor limiting physical habitat availability at both sites. This approach demonstrates the importance of channel morphology in determining physical habitat availability and an alternative use of PHABSIM to highlight limiting factors for target species.

Multiphysics Simulation of Nanostructured Semiconductor Devices

Thesis (Ph.D.)--University of Washington, 2013

An analysis of bimanual actions in natural feeding of semi-wild chimpanzees

Objective The objective of the current study was to investigate the lateral dominance for a bimanually coordinated natural feeding behavior in semi-wild chimpanzees. Materials and Methods We investigated strychnos spp. fruit consumption behaviors in semi-wild chimpanzees as an ecologically comparable feeding behavior to those found in cerebral lateralization studies of non-primate species. Video recordings of thirty-three chimpanzees were assessed while they consumed hard-shelled strychnos fruits. We explored statistical and descriptive measures of hand dominance to highlight lateralized patterns. Results Statistical evaluation of feeding bouts revealed a group-level right-handed bias for bimanual coordinated feeding actions, however few individuals were statistically lateralized. Descriptive analyses revealed that the majority of individuals were lateralized and possessed a right-handed bias for strychnos feeding behavior. Discussion The results provide empirical evidence in supports of an early evolutionary delineation of function for the right and left hemispheres. The present findings suggest that great apes express an intermediate stage along the phylogenetic trajectory of human manual lateralization.

Distributed energy resources management with cyber-physical SCADA in the context of future smart grids

In the energy management of a small power system, the scheduling of the generation units is a crucial problem for which adequate methodologies can maximize the performance of the energy supply. This paper proposes an innovative methodology for distributed energy resources management. The optimal operation of distributed generation, demand response and storage resources is formulated as a mixed-integer linear programming model (MILP) and solved by a deterministic optimization technique CPLEX-based implemented in General Algebraic Modeling Systems (GAMS). The paper deals with a vision for the grids of the future, focusing on conceptual and operational aspects of electrical grids characterized by an intensive penetration of DG, in the scope of competitive environments and using artificial intelligence methodologies to attain the envisaged goals. These concepts are implemented in a computational framework which includes both grid and market simulation.

Relationship of milk intake and physical activity to abdominal obesity among adolescents

Background: Diet and physical activity (PA) are recognized as important factors to prevent abdominal obesity (AO), which is strongly associated with chronic diseases. Some studies have reported an inverse association between milk consumption and AO. Objective: This study examined the association between milk intake, PA and AO in adolescents. Methods: A cross-sectional study was conducted with 1209 adolescents, aged 15–18 from the Azorean Archipelago, Portugal in 2008. AO was defined by a waist circumference at or above the 90th percentile. Adolescent food intake was measured using a semi-quantitative food frequency questionnaire, and milk intake was categorized as ‘low milk intake’ (<2 servings per day) or ‘high milk intake’ ( 2 servings per day). PA was assessed via a self-report questionnaire, and participants were divided into active (>10 points) and low-active groups ( 10 points) on the basis of their reported PA. They were then divided into four smaller groups, according to milk intake and PA: (i) low milk intake/low active; (ii) low milk intake/active; (iii) high milk intake/low active and (iv) high milk intake/active. The association between milk intake, PA and AO was evaluated using logistic regression analysis, and the results were adjusted for demographic, body mass index, pubertal stage and dietary confounders. Results: In this study, the majority of adolescents consumed semi-skimmed or skimmed milk (92.3%). The group of adolescents with high level of milk intake and active had a lower proportion of AO than did other groups (low milk intake/low active: 34.2%; low milk intake/active: 26.9%; high milk intake/low active: 25.7%; high milk intake/active: 21.9%, P = 0.008). After adjusting for confounders, low-active and active adolescents with high levels of milk intake were less likely to have AO, compared with low-active adolescents with low milk intake (high milk intake/low active, odds ratio [OR] = 0.412, 95% confidence intervals [CI]: 0.201– 0.845; high milk intake/active adolescents, OR = 0.445, 95% CI: 0.235–0.845).Conclusion: High milk intake seems to have a protective effect on AO, regardless of PA level

A comprehensive simulation study of slotted CSMA/CA for IEEE 802.15.4 wireless sensor networks

In this paper, we analyze the performance limits of the slotted CSMA/CA mechanism of IEEE 802.15.4 in the beacon-enabled mode for broadcast transmissions in WSNs. The motivation for evaluating the beacon-enabled mode is due to its flexibility for WSN applications as compared to the non-beacon enabled mode. Our analysis is based on an accurate simulation model of the slotted CSMA/CA mechanism on top of a realistic physical layer, with respect to the IEEE 802.15.4 standard specification. The performance of the slotted CSMA/CA is evaluated and analyzed for different network settings to understand the impact of the protocol attributes (superframe order, beacon order and backoff exponent) on the network performance, namely in terms of throughput (S), average delay (D) and probability of success (Ps). We introduce the concept of utility (U) as a combination of two or more metrics, to determine the best offered load range for an optimal behavior of the network. We show that the optimal network performance using slotted CSMA/CA occurs in the range of 35% to 60% with respect to an utility function proportional to the network throughput (S) divided by the average delay (D).

A sensitivity study of the WRF model in wind simulation for an area of high wind energy

The performance of the Weather Research and Forecast (WRF) model in wind simulation was evaluated under different numerical and physical options for an area of Portugal, located in complex terrain and characterized by its significant wind energy resource. The grid nudging and integration time of the simulations were the tested numerical options. Since the goal is to simulate the near-surface wind, the physical parameterization schemes regarding the boundary layer were the ones under evaluation. Also, the influences of the local terrain complexity and simulation domain resolution on the model results were also studied. Data from three wind measuring stations located within the chosen area were compared with the model results, in terms of Root Mean Square Error, Standard Deviation Error and Bias. Wind speed histograms, occurrences and energy wind roses were also used for model evaluation. Globally, the model accurately reproduced the local wind regime, despite a significant underestimation of the wind speed. The wind direction is reasonably simulated by the model especially in wind regimes where there is a clear dominant sector, but in the presence of low wind speeds the characterization of the wind direction (observed and simulated) is very subjective and led to higher deviations between simulations and observations. Within the tested options, results show that the use of grid nudging in simulations that should not exceed an integration time of 2 days is the best numerical configuration, and the parameterization set composed by the physical schemes MM5–Yonsei University–Noah are the most suitable for this site. Results were poorer in sites with higher terrain complexity, mainly due to limitations of the terrain data supplied to the model. The increase of the simulation domain resolution alone is not enough to significantly improve the model performance. Results suggest that error minimization in the wind simulation can be achieved by testing and choosing a suitable numerical and physical configuration for the region of interest together with the use of high resolution terrain data, if available.