A Kinetic Vlasov Model for Plasma Simulation Using Discontinuous Galerkin Method on Many-Core Architectures

Thesis (Ph.D.)--University of Washington, 2016-03

Dynamic simulation of chemical plant

A CSSL- type modular FORTRAN package, called ACES, has been developed to assist in the simulation of the dynamic behaviour of chemical plant. ACES can be harnessed, for instance, to simulate the transients in startups or after a throughput change. ACES has benefited from two existing simulators. The structure was adapted from ICL SLAM and most plant models originate in DYFLO. The latter employs sequential modularisation which is not always applicable to chemical engineering problems. A novel device of twice- round execution enables ACES to achieve general simultaneous modularisation. During the FIRST ROUND, STATE-VARIABLES are retrieved from the integrator and local calculations performed. During the SECOND ROUND, fresh derivatives are estimated and stored for simultaneous integration. ACES further includes a version of DIFSUB, a variable-step integrator capable of handling stiff differential systems. ACES is highly formalised . It does not use pseudo steady- state approximations and excludes inconsistent and arbitrary features of DYFLO. Built- in debug traps make ACES robust. ACES shows generality, flexibility, versatility and portability, and is very convenient to use. It undertakes substantial housekeeping behind the scenes and thus minimises the detailed involvement of the user. ACES provides a working set of defaults for simulation to proceed as far as possible. Built- in interfaces allow for reactions and user supplied algorithms to be incorporated . New plant models can be easily appended. Boundary- value problems and optimisation may be tackled using the RERUN feature. ACES is file oriented; a STATE can be saved in a readable form and reactivated later. Thus piecewise simulation is possible. ACES has been illustrated and verified to a large extent using some literature-based examples. Actual plant tests are desirable however to complete the verification of the library. Interaction and graphics are recommended for future work.

The case for the organisational use of simulation

This paper describes the use of simulation in a large manufacturing organisation and analyses how it could have been used more fully. Although the benefits from using simulation were clear, it was seen that the technique could have been deployed more effectively by considering the organisational context of the use. From the analysis of the case study, certain recommendations are made on how to maximise the benefits from simulation within the organisation, thereby extending the benefits from what is often a considerable investment in developing a simulation model. Recent developments in simulation software in terms of improvements in usability and integration with organisational data are seen to increase the feasibility of a wider role for simulation if the organisational barriers discussed can be overcome.

Optimization of chemical plant simulation using double collocation

A method has been constructed for the solution of a wide range of chemical plant simulation models including differential equations and optimization. Double orthogonal collocation on finite elements is applied to convert the model into an NLP problem that is solved either by the VF 13AD package based on successive quadratic programming, or by the GRG2 package, based on the generalized reduced gradient method. This approach is termed simultaneous optimization and solution strategy. The objective functional can contain integral terms. The state and control variables can have time delays. Equalities and inequalities containing state and control variables can be included into the model as well as algebraic equations and inequalities. The maximum number of independent variables is 2. Problems containing 3 independent variables can be transformed into problems having 2 independent variables using finite differencing. The maximum number of NLP variables and constraints is 1500. The method is also suitable for solving ordinary and partial differential equations. The state functions are approximated by a linear combination of Lagrange interpolation polynomials. The control function can either be approximated by a linear combination of Lagrange interpolation polynomials or by a piecewise constant function over finite elements. The number of internal collocation points can vary by finite elements. The residual error is evaluated at arbitrarily chosen equidistant grid-points, thus enabling the user to check the accuracy of the solution between collocation points, where the solution is exact. The solution functions can be tabulated. There is an option to use control vector parameterization to solve optimization problems containing initial value ordinary differential equations. When there are many differential equations or the upper integration limit should be selected optimally then this approach should be used. The portability of the package has been addressed converting the package from V AX FORTRAN 77 into IBM PC FORTRAN 77 and into SUN SPARC 2000 FORTRAN 77. Computer runs have shown that the method can reproduce optimization problems published in the literature. The GRG2 and the VF I 3AD packages, integrated into the optimization package, proved to be robust and reliable. The package contains an executive module, a module performing control vector parameterization and 2 nonlinear problem solver modules, GRG2 and VF I 3AD. There is a stand-alone module that converts the differential-algebraic optimization problem into a nonlinear programming problem.

Relational diversity, social integration and individual effectiveness: a social self-regulation perspective

Relational demographers and dissimilarity researchers contend that group members who are dissimilar (vs. similar) to their peers in terms of a given diversity attribute (e.g. demographics, attitudes, values or traits) feel less attached to their work group, experience less satisfying and more conflicted relationships with their colleagues, and consequently are less effective. However, qualitative reviews suggest empirical findings tend to be weak and inconsistent (Chattopadhyay, Tluchowska and George, 2004; Riordan, 2000; Tsui and Gutek, 1999), and that it remains unclear when, how and to what extent such differences (i.e. relational diversity) affect group members social integration (i.e. attachment with their work group, satisfaction and conflicted relationships with their peers) and effectiveness (Riordan, 2000). This absence of meta-analytically derived effect size estimates and the lack of an integrative theoretical framework leave practitioners with inconclusive advice regarding whether the effects elicited by relational diversity are practically relevant, and if so how these should be managed. The current research develops an integrative theoretical framework, which it tests by using meta-analysis techniques and adding two further empirical studies to the literature. The first study reports a meta-analytic integration of the results of 129 tests of the relationship between relational diversity with social integration and individual effectiveness. Using meta-analytic and structural equation modelling techniques, it shows different effects of surface- and deep-level relational diversity on social integration Specifically, low levels of interdependence accentuated the negative effects of surface-level relational diversity on social integration, while high levels of interdependence accentuated the negative effects of deep-level relational diversity on social integration. The second study builds on a social self-regulation framework (Abrams, 1994) and suggests that under high levels of interdependence relational diversity is not one but two things: visibility and separation. Using ethnicity as a prominent example it was proposed that separation has a negative effect on group members effectiveness leading for those high in visibility and low in separation to overall positive additive effects, while to overall negative additive effects for those low in visibility and high in separation. These propositions were sustained in a sample of 621 business students working in 135 ethnically diverse work groups in a business simulation course over a period of 24 weeks. The third study suggests visibility has a positive effect on group members self-monitoring, while separation has a negative effect. The study proposed that high levels of visibility and low levels of separation lead to overall positive additive effects on self-monitoring but overall negative additive effects for those low in visibility and high in separation. Results from four waves of data on 261 business students working in 69 ethnically diverse work groups in a business simulation course held over a period of 24 weeks support these propositions.

Simulation process of biodiesel production over heterogeneous catalysts

Biodiesel production is a very promising area due to the relevance that it is an environmental-friendly diesel fuel alternative to fossil fuel derived diesel fuels. Nowadays, most industrial applications of biodiesel production are performed by the transesterification of renewable biological sources based on homogeneous acid catalysts, which requires downstream neutralization and separation leading to a series of technical and environmental problems. However, heterogeneous catalyst can solve these issues, and be used as a better alternative for biodiesel production. Thus, a heuristic diffusion-reaction kinetic model has been established to simulate the transesterification of alkyl ester with methanol over a series of heterogeneous Cs-doped heteropolyacid catalysts. The novelty of this framework lies in detailed modeling of surface reacting kinetic phenomena and integrating that with particle-level transport phenomena all the way through to process design and optimisation, which has been done for biodiesel production process for the first time. This multi-disciplinary research combining chemistry, chemical engineering and process integration offers better insights into catalyst design and process intensification for the industrial application of Cs-doped heteropolyacid catalysts for biodiesel production. A case study of the transesterification of tributyrin with methanol has been demonstrated to establish the effectiveness of this methodology.

Simulation process of biodiesel production over heterogeneous catalysts

Biodiesel production is a very promising area due to the relevance that it is an environmental-friendly diesel fuel alternative to fossil fuel derived diesel fuels. Nowadays, most industrial applications of biodiesel production are performed by the transesterification of renewable biological sources based on homogeneous acid catalysts, which requires downstream neutralization and separation leading to a series of technical and environmental problems. However, heterogeneous catalyst can solve these issues, and be used as a better alternative for biodiesel production. Thus, a heuristic diffusion-reaction kinetic model has been established to simulate the transesterification of alkyl ester with methanol over a series of heterogeneous Cs-doped heteropolyacid catalysts. The novelty of this framework lies in detailed modeling of surface reacting kinetic phenomena and integrating that with particle-level transport phenomena all the way through to process design and optimisation, which has been done for biodiesel production process for the first time. This multi-disciplinary research combining chemistry, chemical engineering and process integration offers better insights into catalyst design and process intensification for the industrial application of Cs-doped heteropolyacid catalysts for biodiesel production. A case study of the transesterification of tributyrin with methanol has been demonstrated to establish the effectiveness of this methodology.

Implementing an agent-based model with a spatial visual display in discrete-event simulation software

There has been an increasing interest in the use of agent-based simulation and some discussion of the relative merits of this approach as compared to discrete-event simulation. There are differing views on whether an agent-based simulation offers capabilities that discrete-event cannot provide or whether all agent-based applications can at least in theory be undertaken using a discrete-event approach. This paper presents a simple agent-based NetLogo model and corresponding discrete-event versions implemented in the widely used ARENA software. The two versions of the discrete-event model presented use a traditional process flow approach normally adopted in discrete-event simulation software and also an agent-based approach to the model build. In addition a real-time spatial visual display facility is provided using a spreadsheet platform controlled by VBA code embedded within the ARENA model. Initial findings from this investigation are that discrete-event simulation can indeed be used to implement agent-based models and with suitable integration elements such as VBA provide the spatial displays associated with agent-based software.

Segmental body composition determination through a bioelectrical very large scale integration (VLSI) system

The purpose of this investigation was to develop new techniques to generate segmental assessments of body composition based on Segmental Bioelectrical Impedance Analysis (SBIA). An equally important consideration was the design, simulation, development, and the software and hardware integration of the SBIA system. This integration was carried out with a Very Large Scale Integration (VLSI) Field Programmable Gate Array (FPGA) microcontroller that analyzed the measurements obtained from segments of the body, and provided full body and segmental Fat Free Mass (FFM) and Fat Mass (FM) percentages. Also, the issues related to the estimate of the body's composition in persons with spinal cord injury (SCI) were addressed and investigated. This investigation demonstrated that the SBIA methodology provided accurate segmental body composition measurements. Disabled individuals are expected to benefit from these SBIA evaluations, as they are non-invasive methods, suitable for paralyzed individuals. The SBIA VLSI system may replace bulky, non flexible electronic modules attached to human bodies. ^

A simulation-based heuristic for fleet assignment

Integer programming, simulation, and rules of thumb have been integrated to develop a simulation-based heuristic for short-term assignment of fleet in the car rental industry. It generates a plan for car movements, and a set of booking limits to produce high revenue for a given planning horizon. Three different scenarios were used to validate the heuristic. The heuristic's mean revenue was significant higher than the historical ones, in all three scenarios. Time to run the heuristic for each experiment was within the time limits of three hours set for the decision making process even though it is not fully automated. These findings demonstrated that the heuristic provides better plans (plans that yield higher profit) for the dynamic allocation of fleet than the historical decision processes. Another contribution of this effort is the integration of IP and rules of thumb to search for better performance under stochastic conditions.

Time-domain simulation of wave-induced ship motions by a Rankine panel method

In this thesis, a numerical program has been developed to simulate the wave-induced ship motions in the time domain. Wave-body interactions have been studied for various ships and floating bodies through forced motion and free motion simulations in a wide range of wave frequencies. A three-dimensional Rankine panel method is applied to solve the boundary value problem for the wave-body interactions. The velocity potentials and normal velocities on the boundaries are obtained in the time domain by solving the mixed boundary integral equations in relation to the source and dipole distributions. The hydrodynamic forces are calculated by the integration of the instantaneous hydrodynamic pressures over the body surface. The equations of ship motion are solved simultaneously with the boundary value problem for each time step. The wave elevation is computed by applying the linear free surface conditions. A numerical damping zone is adopted to absorb the outgoing waves in order to satisfy the radiation condition for the truncated free surface. A numerical filter is applied on the free surface for the smoothing of the wave elevation. Good convergence has been reached for both forced motion simulations and free motion simulations. The computed added-mass and damping coefficients, wave exciting forces, and motion responses for ships and floating bodies are in good agreement with the numerical results from other programs and experimental data.

Tsunami simulation and detection using global navigation satellite system reflectometry

In this thesis, research for tsunami remote sensing using the Global Navigation Satellite System-Reflectometry (GNSS-R) delay-Doppler maps (DDMs) is presented. Firstly, a process for simulating GNSS-R DDMs of a tsunami-dominated sea sur- face is described. In this method, the bistatic scattering Zavorotny-Voronovich (Z-V) model, the sea surface mean square slope model of Cox and Munk, and the tsunami- induced wind perturbation model are employed. The feasibility of the Cox and Munk model under a tsunami scenario is examined by comparing the Cox and Munk model- based scattering coefficient with the Jason-1 measurement. A good consistency be- tween these two results is obtained with a correlation coefficient of 0.93. After con- firming the applicability of the Cox and Munk model for a tsunami-dominated sea, this work provides the simulations of the scattering coefficient distribution and the corresponding DDMs of a fixed region of interest before and during the tsunami. Fur- thermore, by subtracting the simulation results that are free of tsunami from those with presence of tsunami, the tsunami-induced variations in scattering coefficients and DDMs can be clearly observed. Secondly, a scheme to detect tsunamis and estimate tsunami parameters from such tsunami-dominant sea surface DDMs is developed. As a first step, a procedure to de- termine tsunami-induced sea surface height anomalies (SSHAs) from DDMs is demon- strated and a tsunami detection precept is proposed. Subsequently, the tsunami parameters (wave amplitude, direction and speed of propagation, wavelength, and the tsunami source location) are estimated based upon the detected tsunami-induced SSHAs. In application, the sea surface scattering coefficients are unambiguously re- trieved by employing the spatial integration approach (SIA) and the dual-antenna technique. Next, the effective wind speed distribution can be restored from the scat- tering coefficients. Assuming all DDMs are of a tsunami-dominated sea surface, the tsunami-induced SSHAs can be derived with the knowledge of background wind speed distribution. In addition, the SSHA distribution resulting from the tsunami-free DDM (which is supposed to be zero) is considered as an error map introduced during the overall retrieving stage and is utilized to mitigate such errors from influencing sub- sequent SSHA results. In particular, a tsunami detection procedure is conducted to judge the SSHAs to be truly tsunami-induced or not through a fitting process, which makes it possible to decrease the false alarm. After this step, tsunami parameter estimation is proceeded based upon the fitted results in the former tsunami detec- tion procedure. Moreover, an additional method is proposed for estimating tsunami propagation velocity and is believed to be more desirable in real-world scenarios. The above-mentioned tsunami-dominated sea surface DDM simulation, tsunami detection precept and parameter estimation have been tested with simulated data based on the 2004 Sumatra-Andaman tsunami event.

Large Numerical Models in Continuous Hybrid Simulation

Hybrid simulation is a technique that combines experimental and numerical testing and has been used for the last decades in the fields of aerospace, civil and mechanical engineering. During this time, most of the research has focused on developing algorithms and the necessary technology, including but not limited to, error minimisation techniques, phase lag compensation and faster hydraulic cylinders. However, one of the main shortcomings in hybrid simulation that has pre- vented its widespread use is the size of the numerical models and the effect that higher frequencies may have on the stability and accuracy of the simulation. The first chapter in this document provides an overview of the hybrid simulation method and the different hybrid simulation schemes, and the corresponding time integration algorithms, that are more commonly used in this field. The scope of this thesis is presented in more detail in chapter 2: a substructure algorithm, the Substep Force Feedback (Subfeed), is adapted in order to fulfil the necessary requirements in terms of speed. The effects of more complex models on the Subfeed are also studied in detail, and the improvements made are validated experimentally. Chapters 3 and 4 detail the methodologies that have been used in order to accomplish the objectives mentioned in the previous lines, listing the different cases of study and detailing the hardware and software used to experimentally validate them. The third chapter contains a brief introduction to a project, the DFG Subshake, whose data have been used as a starting point for the developments that are shown later in this thesis. The results obtained are presented in chapters 5 and 6, with the first of them focusing on purely numerical simulations while the second of them is more oriented towards a more practical application including experimental real-time hybrid simulation tests with large numerical models. Following the discussion of the developments in this thesis is a list of hardware and software requirements that have to be met in order to apply the methods described in this document, and they can be found in chapter 7. The last chapter, chapter 8, of this thesis focuses on conclusions and achievements extracted from the results, namely: the adaptation of the hybrid simulation algorithm Subfeed to be used in conjunction with large numerical models, the study of the effect of high frequencies on the substructure algorithm and experimental real-time hybrid simulation tests with vibrating subsystems using large numerical models and shake tables. A brief discussion of possible future research activities can be found in the concluding chapter.

DIRECT NUMERICAL SIMULATION OF INCOMPRESSIBLE MULTIPHASE FLOW WITH PHASE CHANGE

Phase change problems arise in many practical applications such as air-conditioning and refrigeration, thermal energy storage systems and thermal management of electronic devices. The physical phenomenon in such applications are complex and are often difficult to be studied in detail with the help of only experimental techniques. The efforts to improve computational techniques for analyzing two-phase flow problems with phase change are therefore gaining momentum. The development of numerical methods for multiphase flow has been motivated generally by the need to account more accurately for (a) large topological changes such as phase breakup and merging, (b) sharp representation of the interface and its discontinuous properties and (c) accurate and mass conserving motion of the interface. In addition to these considerations, numerical simulation of multiphase flow with phase change introduces additional challenges related to discontinuities in the velocity and the temperature fields. Moreover, the velocity field is no longer divergence free. For phase change problems, the focus of developmental efforts has thus been on numerically attaining a proper conservation of energy across the interface in addition to the accurate treatment of fluxes of mass and momentum conservation as well as the associated interface advection. Among the initial efforts related to the simulation of bubble growth in film boiling applications the work in \cite{Welch1995} was based on the interface tracking method using a moving unstructured mesh. That study considered moderate interfacial deformations. A similar problem was subsequently studied using moving, boundary fitted grids \cite{Son1997}, again for regimes of relatively small topological changes. A hybrid interface tracking method with a moving interface grid overlapping a static Eulerian grid was developed \cite{Juric1998} for the computation of a range of phase change problems including, three-dimensional film boiling \cite{esmaeeli2004computations}, multimode two-dimensional pool boiling \cite{Esmaeeli2004} and film boiling on horizontal cylinders \cite{Esmaeeli2004a}. The handling of interface merging and pinch off however remains a challenge with methods that explicitly track the interface. As large topological changes are crucial for phase change problems, attention has turned in recent years to front capturing methods utilizing implicit interfaces that are more effective in treating complex interface deformations. The VOF (Volume of Fluid) method was adopted in \cite{Welch2000} to simulate the one-dimensional Stefan problem and the two-dimensional film boiling problem. The approach employed a specific model for mass transfer across the interface involving a mass source term within cells containing the interface. This VOF based approach was further coupled with the level set method in \cite{Son1998}, employing a smeared-out Heaviside function to avoid the numerical instability related to the source term. The coupled level set, volume of fluid method and the diffused interface approach was used for film boiling with water and R134a at the near critical pressure condition \cite{Tomar2005}. The effect of superheat and saturation pressure on the frequency of bubble formation were analyzed with this approach. The work in \cite{Gibou2007} used the ghost fluid and the level set methods for phase change simulations. A similar approach was adopted in \cite{Son2008} to study various boiling problems including three-dimensional film boiling on a horizontal cylinder, nucleate boiling in microcavity \cite{lee2010numerical} and flow boiling in a finned microchannel \cite{lee2012direct}. The work in \cite{tanguy2007level} also used the ghost fluid method and proposed an improved algorithm based on enforcing continuity and divergence-free condition for the extended velocity field. The work in \cite{sato2013sharp} employed a multiphase model based on volume fraction with interface sharpening scheme and derived a phase change model based on local interface area and mass flux. Among the front capturing methods, sharp interface methods have been found to be particularly effective both for implementing sharp jumps and for resolving the interfacial velocity field. However, sharp velocity jumps render the solution susceptible to erroneous oscillations in pressure and also lead to spurious interface velocities. To implement phase change, the work in \cite{Hardt2008} employed point mass source terms derived from a physical basis for the evaporating mass flux. To avoid numerical instability, the authors smeared the mass source by solving a pseudo time-step diffusion equation. This measure however led to mass conservation issues due to non-symmetric integration over the distributed mass source region. The problem of spurious pressure oscillations related to point mass sources was also investigated by \cite{Schlottke2008}. Although their method is based on the VOF, the large pressure peaks associated with sharp mass source was observed to be similar to that for the interface tracking method. Such spurious fluctuation in pressure are essentially undesirable because the effect is globally transmitted in incompressible flow. Hence, the pressure field formation due to phase change need to be implemented with greater accuracy than is reported in current literature. The accuracy of interface advection in the presence of interfacial mass flux (mass flux conservation) has been discussed in \cite{tanguy2007level,tanguy2014benchmarks}. The authors found that the method of extending one phase velocity to entire domain suggested by Nguyen et al. in \cite{nguyen2001boundary} suffers from a lack of mass flux conservation when the density difference is high. To improve the solution, the authors impose a divergence-free condition for the extended velocity field by solving a constant coefficient Poisson equation. The approach has shown good results with enclosed bubble or droplet but is not general for more complex flow and requires additional solution of the linear system of equations. In current thesis, an improved approach that addresses both the numerical oscillation of pressure and the spurious interface velocity field is presented by featuring (i) continuous velocity and density fields within a thin interfacial region and (ii) temporal velocity correction steps to avoid unphysical pressure source term. Also I propose a general (iii) mass flux projection correction for improved mass flux conservation. The pressure and the temperature gradient jump condition are treated sharply. A series of one-dimensional and two-dimensional problems are solved to verify the performance of the new algorithm. Two-dimensional and cylindrical film boiling problems are also demonstrated and show good qualitative agreement with the experimental observations and heat transfer correlations. Finally, a study on Taylor bubble flow with heat transfer and phase change in a small vertical tube in axisymmetric coordinates is carried out using the new multiphase, phase change method.