A new age of fuel performance code criteria studied through advanced atomistic simulation techniques

A fundamental step in understanding the effects of irradiation on metallic uranium and uranium dioxide ceramic fuels, or any material, must start with the nature of radiation damage on the atomic level. The atomic damage displacement results in a multitude of defects that influence the fuel performance. Nuclear reactions are coupled, in that changing one variable will alter others through feedback. In the field of fuel performance modeling, these difficulties are addressed through the use of empirical models rather than models based on first principles. Empirical models can be used as a predictive code through the careful manipulation of input variables for the limited circumstances that are closely tied to the data used to create the model. While empirical models are efficient and give acceptable results, these results are only applicable within the range of the existing data. This narrow window prevents modeling changes in operating conditions that would invalidate the model as the new operating conditions would not be within the calibration data set. This work is part of a larger effort to correct for this modeling deficiency. Uranium dioxide and metallic uranium fuels are analyzed through a kinetic Monte Carlo code (kMC) as part of an overall effort to generate a stochastic and predictive fuel code. The kMC investigations include sensitivity analysis of point defect concentrations, thermal gradients implemented through a temperature variation mesh-grid, and migration energy values. In this work, fission damage is primarily represented through defects on the oxygen anion sublattice. Results were also compared between the various models. Past studies of kMC point defect migration have not adequately addressed non-standard migration events such as clustering and dissociation of vacancies. As such, the General Utility Lattice Program (GULP) code was utilized to generate new migration energies so that additional non-migration events could be included into kMC code in the future for more comprehensive studies. Defect energies were calculated to generate barrier heights for single vacancy migration, clustering and dissociation of two vacancies, and vacancy migration while under the influence of both an additional oxygen and uranium vacancy.

Hydrometallurgical process modeling using advanced mathematical tools

Hydrometallurgical process modeling is the main objective of this Master’s thesis work. Three different leaching processes namely, high pressure pyrite oxidation, direct oxidation zinc concentrate (sphalerite) leaching and gold chloride leaching using rotating disc electrode (RDE) are modeled and simulated using gPROMS process simulation program in order to evaluate its model building capabilities. The leaching mechanism in each case is described in terms of a shrinking core model. The mathematical modeling carried out included process model development based on available literature, estimation of reaction kinetic parameters and assessment of the model reliability by checking the goodness fit and checking the cross correlation between the estimated parameters through the use of correlation matrices. The estimated parameter values in each case were compared with those obtained using the Modest simulation program. Further, based on the estimated reaction kinetic parameters, reactor simulation and modeling for direct oxidation zinc concentrate (sphalerite) leaching is carried out in Aspen Plus V8.6. The zinc leaching autoclave is based on Cominco reactor configuration and is modeled as a series of continuous stirred reactors (CSTRs). The sphalerite conversion is calculated and a sensitivity analysis is carried out so to determine the optimum reactor operation temperature and optimum oxygen mass flow rate. In this way, the implementation of reaction kinetic models into the process flowsheet simulation environment has been demonstrated.

An algorithm for the inclusion of RC compact models of packages into board level thermal simulation tools

International audience

Modeling electrocortical activity through improved local approximations of integral neural field equations

Neural field models of firing rate activity typically take the form of integral equations with space-dependent axonal delays. Under natural assumptions on the synaptic connectivity we show how one can derive an equivalent partial differential equation (PDE) model that properly treats the axonal delay terms of the integral formulation. Our analysis avoids the so-called long-wavelength approximation that has previously been used to formulate PDE models for neural activity in two spatial dimensions. Direct numerical simulations of this PDE model show instabilities of the homogeneous steady state that are in full agreement with a Turing instability analysis of the original integral model. We discuss the benefits of such a local model and its usefulness in modeling electrocortical activity. In particular we are able to treat "patchy'" connections, whereby a homogeneous and isotropic system is modulated in a spatially periodic fashion. In this case the emergence of a "lattice-directed" traveling wave predicted by a linear instability analysis is confirmed by the numerical simulation of an appropriate set of coupled PDEs. Article published and (c) American Physical Society 2007

Measurement and Simulation of Suppression Effects in a Buoyant Turbulent Line Fire

An experimental and numerical study of turbulent fire suppression is presented. For this work, a novel and canonical facility has been developed, featuring a buoyant, turbulent, methane or propane-fueled diffusion flame suppressed via either nitrogen dilution of the oxidizer or application of a fine water mist. Flames are stabilized on a slot burner surrounded by a co-flowing oxidizer, which allows controlled delivery of either suppressant to achieve a range of conditions from complete combustion through partial and total flame quenching. A minimal supply of pure oxygen is optionally applied along the burner to provide a strengthened flame base that resists liftoff extinction and permits the study of substantially weakened turbulent flames. The carefully designed facility features well-characterized inlet and boundary conditions that are especially amenable to numerical simulation. Non-intrusive diagnostics provide detailed measurements of suppression behavior, yielding insight into the governing suppression processes, and aiding the development and validation of advanced suppression models. Diagnostics include oxidizer composition analysis to determine suppression potential, flame imaging to quantify visible flame structure, luminous and radiative emissions measurements to assess sooting propensity and heat losses, and species-based calorimetry to evaluate global heat release and combustion efficiency. The studied flames experience notable suppression effects, including transition in color from bright yellow to dim blue, expansion in flame height and structural intermittency, and reduction in radiative heat emissions. Still, measurements indicate that the combustion efficiency remains close to unity, and only near the extinction limit do the flames experience an abrupt transition from nearly complete combustion to total extinguishment. Measurements are compared with large eddy simulation results obtained using the Fire Dynamics Simulator, an open-source computational fluid dynamics software package. Comparisons of experimental and simulated results are used to evaluate the performance of available models in predicting fire suppression. Simulations in the present configuration highlight the issue of spurious reignition that is permitted by the classical eddy-dissipation concept for modeling turbulent combustion. To address this issue, simple treatments to prevent spurious reignition are developed and implemented. Simulations incorporating these treatments are shown to produce excellent agreement with the experimentally measured data, including the global combustion efficiency.

A Multi-Agent Simulation of Retail Management Practices

We apply Agent-Based Modeling and Simulation (ABMS) to investigate a set of problems in a retail context. Specifically, we are working to understand the relationship between human resource management practices and retail productivity. Despite the fact we are working within a relatively novel and complex domain, it is clear that intelligent agents do offer potential for developing organizational capabilities in the future. Our multi-disciplinary research team has worked with a UK department store to collect data and capture perceptions about operations from actors within departments. Based on this case study work, we have built a simulator that we present in this paper. We then use the simulator to gather empirical evidence regarding two specific management practices: empowerment and employee development.

Three dimensional numerical simulation of thermohaline currents of the Persian Gulf

Observational data and a three dimensional numerical model (POM) are used to investigate the Persian Gulf outflow structure and its spreading pathway into the Oman Sea. The model is based on orthogonal curvilinear coordinate system in horizontal and train following coordinate (sigma coordinate) system in vertical. In the simulation, the horizontal diffusivity coefficients are calculated form Smogorinsky diffusivity formula and the eddy vertical diffusivities are obtained from a second turbulence closure model (namely Mellor-Yamada level 2.5 model of turbulence). The modeling area includes the east of the Persian Gulf, the Oman Sea and a part of the north-east of the Indian Ocean. In the model, the horizontal grid spacing was assumed to be about 3.5 km and the number of vertical levels was set to 32. The simulations show that the mean salinity of the PG outflow does not change substantially during the year and is about 39 psu, while its temperature exhibits seasonal variations. These lead to variations in outflow density in a way that is has its maximum density in late winter (March) and its minimum in mid-summer (August). At the entrance to the Oman Sea, the PG outflow turns to the right due to Coriolis Effect and falls down on the continental slope until it gains its equilibrium depth. The highest density of the outflow during March causes it to sink more into the deeper depths in contrast to that of August which the density is the lowest one. Hence, the neutral buoyancy depths of the outflow are about 500 m and 250 m for March and August respectively. Then, the outflow spreads in its equilibrium depths in the Oman Sea in vicinity of western and southern boundaries until it approach the Ras al Hamra Cape where the water depth suddenly begins to increase. Therefore, during March, the outflow that is deeper and wider relative to August, is more affected by the steep slope topography and as a result of vortex stretching mechanism and conservation of potential vorticity it separates from the lateral boundaries and finally forms an anti-cyclonic eddy in the Oman Sea. But during August the outflow moves as before in vicinity of lateral boundaries. In addition, the interaction of the PG outflow with tide in the Strait of Hormuz leads to intermittency in outflow movement into the Oman Sea and it could be the major reason for generations of Peddy (Peddies) in the Oman Sea.

Study of the development and evolution of seasonal thermocline and turbulent processes in the northern parts of Persian Gulf using numerical modeling

The Persian Gulf (PG) is a semi-enclosed shallow sea which is connected to open ocean through the Strait of Hormuz. Thermocline as a suddenly decrease of temperature in subsurface layer in water column leading to stratification happens in the PG seasonally. The forcing comprise tide, river inflow, solar radiation, evaporation, northwesterly wind and water exchange with the Oman Sea that influence on this process. In this research, analysis of the field data and a numerical (Princeton Ocean Model, POM) study on the summer thermocline development in the PG are presented. The Mt. Mitchell cruise 1992 salinity and temperature observations show that the thermocline is effectively removed due to strong wind mixing and lower solar radiation in winter but is gradually formed and developed during spring and summer; in fact as a result of an increase in vertical convection through the water in winter, vertical gradient of temperature is decreased and thermocline is effectively removed. Thermocline development that evolves from east to west is studied using numerical simulation and some existing observations. Results show that as the northwesterly wind in winter, at summer transition period, weakens the fresher inflow from Oman Sea, solar radiation increases in this time interval; such these factors have been caused the thermocline to be formed and developed from winter to summer even over the northwestern part of the PG. The model results show that for the more realistic monthly averaged wind experiments the thermocline develops as is indicated by summer observations. The formation of thermocline also seems to decrease the dissolved oxygen in water column due to lack of mixing as a result of induced stratification. Over most of PG the temperature difference between surface and subsurface increases exponentially from March until May. Similar variations for salinity differences are also predicted, although with smaller values than observed. Indeed thermocline development happens more rapidly in the Persian Gulf from spring to summer. Vertical difference of temperature increases to 9 centigrade degrees in some parts of the case study zone from surface to bottom in summer. Correlation coefficients of temperature and salinity between the model results and measurements have been obtained 0.85 and 0.8 respectively. The rate of thermcline development was found to be between 0.1 to 0.2 meter per day in the Persian Gulf during the 6 months from winter to early summer. Also it is resulted from the used model that turbulence kinetic energy increases in the northwestern part of the PG from winter to early summer that could be due to increase in internal waves activities and stability intensified through water column during this time.

Sorghum Crop Modeling and Its Utility in Agronomy and Breeding

Crop models are simplified mathematical representations of the interacting biological and environmental components of the dynamic soil–plant–environment system. Sorghum crop modeling has evolved in parallel with crop modeling capability in general, since its origins in the 1960s and 1970s. Here we briefly review the trajectory in sorghum crop modeling leading to the development of advanced models. We then (i) overview the structure and function of the sorghum model in the Agricultural Production System sIMulator (APSIM) to exemplify advanced modeling concepts that suit both agronomic and breeding applications, (ii) review an example of use of sorghum modeling in supporting agronomic management decisions, (iii) review an example of the use of sorghum modeling in plant breeding, and (iv) consider implications for future roles of sorghum crop modeling. Modeling and simulation provide an avenue to explore consequences of crop management decision options in situations confronted with risks associated with seasonal climate uncertainties. Here we consider the possibility of manipulating planting configuration and density in sorghum as a means to manipulate the productivity–risk trade-off. A simulation analysis of decision options is presented and avenues for its use with decision-makers discussed. Modeling and simulation also provide opportunities to improve breeding efficiency by either dissecting complex traits to more amenable targets for genetics and breeding, or by trait evaluation via phenotypic prediction in target production regions to help prioritize effort and assess breeding strategies. Here we consider studies on the stay-green trait in sorghum, which confers yield advantage in water-limited situations, to exemplify both aspects. The possible future roles of sorghum modeling in agronomy and breeding are discussed as are opportunities related to their synergistic interaction. The potential to add significant value to the revolution in plant breeding associated with genomic technologies is identified as the new modeling frontier.

Field study and numerical simulation of developing red tide in the northern Strait of Hormuz

The catastrophic event of red tide has happened in the Strait of Hormuz, the Persian Gulf and Gulf of Oman from late summer 2008 to spring 2009. With its devastating effects, the phenomenon shocked all the countries located in the margin of the Persian Gulf and the Gulf of Oman and caused considerable losses to fishery industries, tourism, and tourist and trade economy of the region. In the maritime cruise carried out by the Persian Gulf and Gulf of Oman Ecological Research Institute, field data, including temperature, salinity, chlorophyll-a, dissolved oxygen and algal density were obtained for this research. Satellite information was received from MODIS and MERIS and SeaWiFS sensors. Temperature and surface chlorophyll images were obtained and compared with the field data and data of PROBE model. The results obtained from the present research indicated that with the occurrence of harmful algal blooms (HAB), the Chlorophyll-a and the dissolved oxygen contents increased in the surface water. Maximum algal density was seen in the northern coasts of the Strait of Hormuz. Less concentration of algal density was detected in deep and surface offshore water. Our results show that the occurred algal bloom was the result of seawater temperature drop, water circulation and the adverse environmental pollutions caused by industrial and urban sewages entering the coastal waters in this region of the Persian Gulf ,This red tide phenomenon was started in the Strait of Hormuz and eventually covered about 140,000 km2 of the Persian Gulf and total area of Strait of Hormuz and it survived for 10 months which is a record amongst the occurred algal blooms across the world. Temperature and chlorophyll satellite images were proportionate to the measured values obtained by the field method. This indicates that satellite measurements have acceptable precisions and they can be used in sea monitoring and modeling.

Stochastic simulation of time-series models combined with geostatistics to predict water-table scenarios in a Guarani Aquifer System outcrop area, Brazil

Stochastic methods based on time-series modeling combined with geostatistics can be useful tools to describe the variability of water-table levels in time and space and to account for uncertainty. Monitoring water-level networks can give information about the dynamic of the aquifer domain in both dimensions. Time-series modeling is an elegant way to treat monitoring data without the complexity of physical mechanistic models. Time-series model predictions can be interpolated spatially, with the spatial differences in water-table dynamics determined by the spatial variation in the system properties and the temporal variation driven by the dynamics of the inputs into the system. An integration of stochastic methods is presented, based on time-series modeling and geostatistics as a framework to predict water levels for decision making in groundwater management and land-use planning. The methodology is applied in a case study in a Guarani Aquifer System (GAS) outcrop area located in the southeastern part of Brazil. Communication of results in a clear and understandable form, via simulated scenarios, is discussed as an alternative, when translating scientific knowledge into applications of stochastic hydrogeology in large aquifers with limited monitoring network coverage like the GAS.

Optimisation of a crossdocking distribution centre simulation model

This paper reports on continuing research into the modelling of an order picking process within a Crossdocking distribution centre using Simulation Optimisation. The aim of this project is to optimise a discrete event simulation model and to understand factors that affect finding its optimal performance. Our initial investigation revealed that the precision of the selected simulation output performance measure and the number of replications required for the evaluation of the optimisation objective function through simulation influences the ability of the optimisation technique. We experimented with Common Random Numbers, in order to improve the precision of our simulation output performance measure, and intended to use the number of replications utilised for this purpose as the initial number of replications for the optimisation of our Crossdocking distribution centre simulation model. Our results demonstrate that we can improve the precision of our selected simulation output performance measure value using Common Random Numbers at various levels of replications. Furthermore, after optimising our Crossdocking distribution centre simulation model, we are able to achieve optimal performance using fewer simulations runs for the simulation model which uses Common Random Numbers as compared to the simulation model which does not use Common Random Numbers.

NUMERICAL SIMULATION STUDY OF VIBRATION MITIGATION EFFECTIVENESS OF TUNED MASS DAMPERS FOR TRAFFIC SIGNAL MAST ARM STRUCTURES

Fatigue damage in the connections of single mast arm signal support structures is one of the primary safety concerns because collapse could result from fatigue induced cracking. This type of cantilever signal support structures typically has very light damping and excessively large wind-induced vibration have been observed. Major changes related to fatigue design were made in the 2001 AASHTO LRFD Specification for Structural Supports for Highway Signs, Luminaries, and Traffic Signals and supplemental damping devices have been shown to be promising in reducing the vibration response and thus fatigue load demand on mast arm signal support structures. The primary objective of this study is to investigate the effectiveness and optimal use of one type of damping devices termed tuned mass damper (TMD) in vibration response mitigation. Three prototype single mast arm signal support structures with 50-ft, 60-ft, and 70-ft respectively are selected for this numerical simulation study. In order to validate the finite element models for subsequent simulation study, analytical modeling of static deflection response of mast arm of the signal support structures was performed and found to be close to the numerical simulation results from beam element based finite element model. A 3-DOF dynamic model was then built using analytically derived stiffness matrix for modal analysis and time history analysis. The free vibration response and forced (harmonic) vibration response of the mast arm structures from the finite element model are observed to be in good agreement with the finite element analysis results. Furthermore, experimental test result from recent free vibration test of a full-scale 50-ft mast arm specimen in the lab is used to verify the prototype structure’s fundamental frequency and viscous damping ratio. After validating the finite element models, a series of parametric study were conducted to examine the trend and determine optimal use of tuned mass damper on the prototype single mast arm signal support structures by varying the following parameters: mass, frequency, viscous damping ratio, and location of TMD. The numerical simulation study results reveal that two parameters that influence most the vibration mitigation effectiveness of TMD on the single mast arm signal pole structures are the TMD frequency and its viscous damping ratio.

Geological realism in hydrogeological and geophysical inverse modeling: A review

Scientific curiosity, exploration of georesources and environmental concerns are pushing the geoscientific research community toward subsurface investigations of ever-increasing complexity. This review explores various approaches to formulate and solve inverse problems in ways that effectively integrate geological concepts with geophysical and hydrogeological data. Modern geostatistical simulation algorithms can produce multiple subsurface realizations that are in agreement with conceptual geological models and statistical rock physics can be used to map these realizations into physical properties that are sensed by the geophysical or hydrogeological data. The inverse problem consists of finding one or an ensemble of such subsurface realizations that are in agreement with the data. The most general inversion frameworks are presently often computationally intractable when applied to large-scale problems and it is necessary to better understand the implications of simplifying (1) the conceptual geological model (e.g., using model compression); (2) the physical forward problem (e.g., using proxy models); and (3) the algorithm used to solve the inverse problem (e.g., Markov chain Monte Carlo or local optimization methods) to reach practical and robust solutions given today's computer resources and knowledge. We also highlight the need to not only use geophysical and hydrogeological data for parameter estimation purposes, but also to use them to falsify or corroborate alternative geological scenarios.