Diagnostic goal driven modelling and simulation of multiscale process systems

A systematic goal-driven top-down modelling methodology is proposed that is capable of developing a multiscale model of a process system for given diagnostic purposes. The diagnostic goal-set and the symptoms are extracted from HAZOP analysis results, where the possible actions to be performed in a fault situation are also described. The multiscale dynamic model is realized in the form of a hierarchical coloured Petri net by using a novel substitution place-transition pair. Multiscale simulation that focuses automatically on the fault areas is used to predict the effect of the proposed preventive actions. The notions and procedures are illustrated on some simple case studies including a heat exchanger network and a more complex wet granulation process.

Using the canonical modelling approach to simplify the simulation of function in functional-structural plant models

Functional-structural plant models that include detailed mechanistic representation of underlying physiological processes can be expensive to construct and the resulting models can also be extremely complicated. On the other hand, purely empirical models are not able to simulate plant adaptability and response to different conditions. In this paper, we present an intermediate approach to modelling plant function that can simulate plant response without requiring detailed knowledge of underlying physiology. Plant function is modelled using a 'canonical' modelling approach, which uses compartment models with flux functions of a standard mathematical form, while plant structure is modelled using L-systems. Two modelling examples are used to demonstrate that canonical modelling can be used in conjunction with L-systems to create functional-structural plant models where function is represented either in an accurate and descriptive way, or in a more mechanistic and explanatory way. We conclude that canonical modelling provides a useful, flexible and relatively simple approach to modelling plant function at an intermediate level of abstraction.

Simulation of galvanic corrosion of magnesium coupled to a steel fastener in NaCl solution

The galvanic corrosion of magnesium alloy AZ91D coupled to a steel fastener was studied using a boundary element method (BEM) model and experimental measurements. The BEM model used the measured polarization curves as boundary conditions. The experimental program involved measuring the total corrosion rate as a function of distance from the interface of the magnesium in the form of a sheet containing a mild steel circular insert (5 to 30 mm in diameter). The measured total corrosion rate was interpreted as due to galvanic corrosion plus self corrosion. For a typical case, the self corrosion was estimated typically to be similar to 230 mm/y for an area surrounding the interface and to a distance of about I cm from the interface. Scanning Kelvin Probe Force Microscopy (SKPFM) revealed microgalvanic cells with potential differences of approximately 100 mV across the AZ91D surface. These microgalvanic cells may influence the relative contributions of galvanic and self corrosion to the total corrosion of AZ91D.

Numerical simulation of magnetite segregation in a dense medium cyclone

Numerical simulations of turbulent driven flow in a dense medium cyclone with magnetite medium have been conducted using Fluent. The predicted air core shape and diameter were found to be close to the experimental results measured by gamma ray tomography. It is possible that the Large eddy simulation (LES) turbulence model with Mixture multi-phase model can be used to predict the air/slurry interface accurately although the LES may need a finer grid. Multi-phase simulations (air/water/medium) are showing appropriate medium segregation effects but are over-predicting the level of segregation compared to that measured by gamma-ray tomography in particular with over prediction of medium concentrations near the wall. Further, investigated the accurate prediction of axial segregation of magnetite using the LES turbulence model together with the multi-phase mixture model and viscosity corrections according to the feed particle loading factor. Addition of lift forces and viscosity correction improved the predictions especially near the wall. Predicted density profiles are very close to gamma ray tomography data showing a clear density drop near the wall. The effect of size distribution of the magnetite has been fully studied. It is interesting to note that the ultra-fine magnetite sizes (i.e. 2 and 7 mu m) are distributed uniformly throughout the cyclone. As the size of magnetite increases, more segregation of magnetite occurs close to the wall. The cut-density (d(50)) of the magnetite segregation is 32 gm, which is expected with superfine magnetite feed size distribution. At higher feed densities the agreement between the [Dungilson, 1999; Wood, J.C., 1990. A performance model for coal-washing dense medium cyclones, Ph.D. Thesis, JKMRC, University of Queensland] correlations and the CFD are reasonably good, but the overflow density is lower than the model predictions. It is believed that the excessive underflow volumetric flow rates are responsible for under prediction of the overflow density. (c) 2006 Elsevier Ltd. All rights reserved.

Simulation of the cake formation and growth in cake filtration

A computer model was developed to simulate the cake formation and growth in cake filtration at an individual particle level. The model was shown to be able to generate structural information and quantify the cake thickness, average cake solidosity, filtrate volume, filtrate flowrate for constant pressure filtration or pressure drop across the filter unit for constant rate filtration as a function of filtration time. The effects of particle size distribution and key operational variables such as initial filtration flowrate, maximum pressure drop and initial solidosity were examined based on the simulated results. They are qualitatively comparable to those observed in physical experiments. The need for further development in simulation was also discussed. (c) 2006 Elsevier Ltd. All rights reserved.

Classical simulation of quantum many-body systems with a tree tensor network

We show how to efficiently simulate a quantum many-body system with tree structure when its entanglement (Schmidt number) is small for any bipartite split along an edge of the tree. As an application, we show that any one-way quantum computation on a tree graph can be efficiently simulated with a classical computer.

Dynamic rupture in a 3-D particle-based simulation of a rough planar fault

An appreciation of the physical mechanisms which cause observed seismicity complexity is fundamental to the understanding of the temporal behaviour of faults and single slip events. Numerical simulation of fault slip can provide insights into fault processes by allowing exploration of parameter spaces which influence microscopic and macroscopic physics of processes which may lead towards an answer to those questions. Particle-based models such as the Lattice Solid Model have been used previously for the simulation of stick-slip dynamics of faults, although mainly in two dimensions. Recent increases in the power of computers and the ability to use the power of parallel computer systems have made it possible to extend particle-based fault simulations to three dimensions. In this paper a particle-based numerical model of a rough planar fault embedded between two elastic blocks in three dimensions is presented. A very simple friction law without any rate dependency and no spatial heterogeneity in the intrinsic coefficient of friction is used in the model. To simulate earthquake dynamics the model is sheared in a direction parallel to the fault plane with a constant velocity at the driving edges. Spontaneous slip occurs on the fault when the shear stress is large enough to overcome the frictional forces on the fault. Slip events with a wide range of event sizes are observed. Investigation of the temporal evolution and spatial distribution of slip during each event shows a high degree of variability between the events. In some of the larger events highly complex slip patterns are observed.

Laboratory-based simulation of freezing profiles of beef trim for Escherichia coli O157 survival determinations

This study was undertaken to develop a simple laboratory-based method for simulating the freezing profiles of beef trim so that their effect on E. coli 0157 survival could be better assessed. A commercially available apparatus of the type used for freezing embryos, together with an associated temperature logger and software, was used for this purpose with a -80 degrees C freezer as a heat sink. Four typical beef trim freezing profiles, of different starting temperatures or lengths, were selected and modelled as straight lines for ease of manipulation. A further theoretical profile with an extended freezing plateau was also developed. The laboratory-based setup worked well and the modelled freezing profiles fitted closely to the original data. No change in numbers of any of the strains was apparent for the three simulated profiles of different lengths starting at 25 degrees C. Slight but significant (P < 0.05) decreases in numbers (similar to 0.2 log cfu g(-1)) of all strains were apparent for a profile starting at 12 degrees C. A theoretical version of this profile with a freezing plateau phase extended from 11 h to 17 h resulted in significant (P < 0.05) decreases in numbers (similar to 1.2 log cfu g(-1)) of all strains. Results indicated possible avenues for future research in controlling this pathogen. The method developed in this study proved a useful and cost-effective way for simulating freezing profiles of beef trim. (c) 2005 Elsevier B.V. All rights reserved.

Occurrence and simulation of nitrification in two contrasting sugarcane soils from the Australian wet tropics

The concentration of ammonium-nitrogen (NH4+-N) frequently exceeds that of nitrate-N (NO3--N) in Australian wet tropical sugarcane soils. The amount of mineral N in soil is the net result of complex processes in the field, so the objective of this experiment was to investigate nitrification and ammonification in these soils under laboratory conditions. Aerobic and saturated incubations were performed for 1 week on 2 wet tropical soils. Net NO3--N increased significantly in both soils during both types of incubation. A second series of aerobic incubations of these soils treated with NH4+-N and inoculated with subtropical nitrifying soils was conducted for 48 days. Nitrification in the wet tropical soils was not significantly affected by inoculation, and virtually all added N was nitrified during the incubation period. Mineral N behaviour of the 48-day incubations was captured with the APSIM-SoilN model. As nitrification proceeded under laboratory conditions and was able to be captured by the model, it was concluded that nitrification processes in the wet tropical soils studied were not different from those in the subtropical soils. Processes that remove NO3- from the soil, such as leaching and denitrification, may therefore be important factors affecting the proportions of NH4+-N and NO3--N measured under field conditions.

Simulation of a complete reflected shock tunnel showing a vortex mechanism for flow contamination

Simulations of a complete reflected shock tunnel facility have been performed with the aim of providing a better understanding of the flow through these facilities. In particular, the analysis is focused on the premature contamination of the test flow with the driver gas. The axisymmetric simulations model the full geometry of the shock tunnel and incorporate an iris-based model of the primary diaphragm rupture mechanics, an ideal secondary diaphragm and account for turbulence in the shock tube boundary layer with the Baldwin-Lomax eddy viscosity model. Two operating conditions were examined: one resulting in an over-tailored mode of operation and the other resulting in approximately tailored operation. The accuracy of the simulations is assessed through comparison with experimental measurements of static pressure, pitot pressure and stagnation temperature. It is shown that the widely-accepted driver gas contamination mechanism in which driver gas 'jets' along the walls through action of the bifurcated foot of the reflected shock, does not directly transport the driver gas to the nozzle at these conditions. Instead, driver gas laden vortices are generated by the bifurcated reflected shock. These vortices prevent jetting of the driver gas along the walls and convect driver gas away from the shock tube wall and downstream into the nozzle. Additional vorticity generated by the interaction of the reflected shock and the contact surface enhances the process in the over-tailored case. However, the basic mechanism appears to operate in a similar way for both the over-tailored and the approximately tailored conditions.

Simulation of binary mixture adsorption of methane and CO2 at supercritical conditions in carbons

Knowledge of the adsorption behavior of coal-bed gases, mainly under supercritical high-pressure conditions, is important for optimum design of production processes to recover coal-bed methane and to sequester CO2 in coal-beds. Here, we compare the two most rigorous adsorption methods based on the statistical mechanics approach, which are Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) simulation, for single and binary mixtures of methane and carbon dioxide in slit-shaped pores ranging from around 0.75 to 7.5 nm in width, for pressure up to 300 bar, and temperature range of 308-348 K, as a preliminary study for the CO2 sequestration problem. For single component adsorption, the isotherms generated by DFT, especially for CO2, do not match well with GCMC calculation, and simulation is subsequently pursued here to investigate the binary mixture adsorption. For binary adsorption, upon increase of pressure, the selectivity of carbon dioxide relative to methane in a binary mixture initially increases to a maximum value, and subsequently drops before attaining a constant value at pressures higher than 300 bar. While the selectivity increases with temperature in the initial pressure-sensitive region, the constant high-pressure value is also temperature independent. Optimum selectivity at any temperature is attained at a pressure of 90-100 bar at low bulk mole fraction of CO2, decreasing to approximately 35 bar at high bulk mole fractions. (c) 2005 American Institute of Chemical Engineers.

Simulation of Brugada syndrome using cellular and three-dimensional whole-heart modeling approaches

Brugada syndrome (BS) is a genetic disease identified by an abnormal electrocardiogram ( ECG) ( mainly abnormal ECGs associated with right bundle branch block and ST-elevation in right precordial leads). BS can lead to increased risk of sudden cardiac death. Experimental studies on human ventricular myocardium with BS have been limited due to difficulties in obtaining data. Thus, the use of computer simulation is an important alternative. Most previous BS simulations were based on animal heart cell models. However, due to species differences, the use of human heart cell models, especially a model with three-dimensional whole-heart anatomical structure, is needed. In this study, we developed a model of the human ventricular action potential (AP) based on refining the ten Tusscher et al (2004 Am. J. Physiol. Heart Circ. Physiol. 286 H1573 - 89) model to incorporate newly available experimental data of some major ionic currents of human ventricular myocytes. These modified channels include the L-type calcium current (ICaL), fast sodium current (I-Na), transient outward potassium current (I-to), rapidly and slowly delayed rectifier potassium currents (I-Kr and I-Ks) and inward rectifier potassium current (I-Ki). Transmural heterogeneity of APs for epicardial, endocardial and mid-myocardial (M) cells was simulated by varying the maximum conductance of IKs and Ito. The modified AP models were then used to simulate the effects of BS on cellular AP and body surface potentials using a three-dimensional dynamic heart - torso model. Our main findings are as follows. (1) BS has little effect on the AP of endocardial or mid-myocardial cells, but has a large impact on the AP of epicardial cells. (2) A likely region of BS with abnormal cell AP is near the right ventricular outflow track, and the resulting ST-segment elevation is located in the median precordium area. These simulation results are consistent with experimental findings reported in the literature. The model can reproduce a variety of electrophysiological behaviors and provides a good basis for understanding the genesis of abnormal ECG under the condition of BS disease.

Simulation of glassy state relaxations in polymers: A static analysis of methyl group and methoxy group rotation in poly(vinyl methyl ether)

We show that the simple quasi-static technique, also called the adiabatic mapping technique, can be used to determine the energetics of rotation of methyl and methoxy groups in amorphous poly(vinyl methyl ether) even though the latter process is too slow to be amenable to direct molecular dynamics simulation. For the methyl group rotation, we find that the mean and standard deviation of the simulated rotational barrier heights agree well with experimental data from quasi-elastic neutron scattering. In the case of the methoxy groups we find that just 4% of the groups contribute more than 90% of the observed dielectric relaxation strength. The groups which make the most contribution are those which, by virtue of their particular conformation and local environment, have two alternative positions of similar energy.

A unified friction description and its application to the simulation of frictional instability using the finite element method

This article first summarizes some available experimental results on the frictional behaviour of contact interfaces, and briefly recalls typical frictional experiments and relationships, which are applicable for rock mechanics, and then a unified description is obtained to describe the entire frictional behaviour. It is formulated based on the experimental results and applied with a stick and slip decomposition algorithm to describe the stick-slip instability phenomena, which can describe the effects observed in rock experiments without using the so-called state variable, thus avoiding related numerical difficulties. This has been implemented to our finite element code, which uses the node-to-point contact element strategy proposed by the authors to handle the frictional contact between multiple finite-deformation bodies with stick and finite frictional slip, and applied here to simulate the frictional behaviour of rocks to show its usefulness and efficiency.

Parallel 3D Simulation of a Fault Gouge using the Lattice Solid Model

Despite the insight gained from 2-D particle models, and given that the dynamics of crustal faults occur in 3-D space, the question remains, how do the 3-D fault gouge dynamics differ from those in 2-D? Traditionally, 2-D modeling has been preferred over 3-D simulations because of the computational cost of solving 3-D problems. However, modern high performance computing architectures, combined with a parallel implementation of the Lattice Solid Model (LSM), provide the opportunity to explore 3-D fault micro-mechanics and to advance understanding of effective constitutive relations of fault gouge layers. In this paper, macroscopic friction values from 2-D and 3-D LSM simulations, performed on an SGI Altix 3700 super-cluster, are compared. Two rectangular elastic blocks of bonded particles, with a rough fault plane and separated by a region of randomly sized non-bonded gouge particles, are sheared in opposite directions by normally-loaded driving plates. The results demonstrate that the gouge particles in the 3-D models undergo significant out-of-plane motion during shear. The 3-D models also exhibit a higher mean macroscopic friction than the 2-D models for varying values of interparticle friction. 2-D LSM gouge models have previously been shown to exhibit accelerating energy release in simulated earthquake cycles, supporting the Critical Point hypothesis. The 3-D models are shown to also display accelerating energy release, and good fits of power law time-to-failure functions to the cumulative energy release are obtained.