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In this thesis, we mainly investigate the application of a nodal discontinuous Galerkin spectral element method (DGSEM) for simulating processes in column liquid chromatography. Additionally, we investigate the effectiveness of a total variation diminishing in the mean (TVDM) limiter in controlling spurious oscillations related to the Gibbs phenomenon. With an order-of-accuracy test, we demonstrated that our nodal DGSEM achieved and, in multiple instances, even exceeded theoretical convergence rates, especially with an increased number of elements, validating the use of high-order basis functions for achieving high-order accuracy. We also demonstrated how setup parameters could affect process outcomes, which suggests that numerical simulations can help guide the development of experimental methods since they can explore the solution space of an optimization problem much faster than experimental procedures by leveraging computational speed. Finally, we showed that the TVDM limiter successfully eliminated severe oscillations and negative concentrations near shock regions but introduced significant smearing of the shocks. These findings validate the nodal DGSEM as a highly accurate and reliable tool for detailed modeling of column liquid chromatography, which is essential for improving efficiency, yield, and product quality in biopharmaceutical manufacturing.

In this dissertation we present an analysis for the discontinuous Galerkin discretization error of multi-dimensional first-order linear symmetric and symmetrizable hyperbolic systems of conservation laws. We explicitly write the leading term of the local DG error, which is spanned by Legendre polynomials of degree p and p+1 when p-th degree polynomial spaces are used for the solution. For special hyperbolic systems, where the coefficient matrices are nonsingular, we show that the leading term of the error is spanned by (p+1)-th degree Radau polynomials. We apply these asymptotic results to observe that projections of the error are pointwise O(h^p+2)-superconvergent in some cases and establish superconvergence results for some integrals of the error. We develop an efficient implicit residual-based a posteriori error estimation scheme by solving local finite element problems to compute estimates of the leading term of the discretization error. For smooth solutions we obtain error estimates that converge to the true error under mesh refinement. We first show these results for linear symmetric systems that satisfy certain assumptions, then for general linear symmetric systems. We further generalize these results to linear symmetrizable systems by considering an equivalent symmetric formulation, which requires us to make small modifications in the error estimation procedure. We also investigate the behavior of the discretization error when the Lax-Friedrichs numerical flux is used, and we construct asymptotically exact a posteriori error estimates. While no superconvergence results can be obtained for this flux, the error estimation results can be recovered in most cases. These error estimates are used to drive h- and p-adaptive algorithms and assess the numerical accuracy of the solution. We present computational results for different fluxes and several linear and nonlinear hyperbolic systems in one, two and three dimensions to validate our theory. Examples include the wave equation, Maxwell's equations, and the acoustic equation. / Ph. D.

A Flexible Galerkin Finite Element Method (FGM) is a hybrid class of finite element methods that combine the usual continuous Galerkin method with the now popular discontinuous Galerkin method (DGM). A detailed description of the formulation of the FGM on a hyperbolic partial differential equation, as well as the data structures used in the FGM algorithm is presented. Some hp-convergence results and computational cost are included. Additionally, an a posteriori error estimate for the DGM applied to a two-dimensional hyperbolic partial differential equation is constructed. Several examples, both linear and nonlinear, indicating the effectiveness of the error estimate are included. / Ph. D.

In this dissertation we discuss bilinear immersed finite elements (IFE) for solving interface problems. The related research works can be categorized into three aspects: (1) the construction of the bilinear immersed finite element spaces; (2) numerical methods based on these IFE spaces for solving interface problems; and (3) the corresponding error analysis. All of these together form a solid foundation for the bilinear IFEs. The research on immersed finite elements is motivated by many real world applications, in which a simulation domain is often formed by several materials separated from each other by curves or surfaces while a mesh independent of interface instead of a body-fitting mesh is preferred. The bilinear IFE spaces are nonconforming finite element spaces and the mesh can be independent of interface. The error estimates for the interpolation of a Sobolev function in a bilinear IFE space indicate that this space has the usual approximation capability expected from bilinear polynomials, which is <i>O</i>(<i>h</i>²) in <i>L</i>² norm and <i>O</i>(<i>h</i>) in <i>H</i>¹ norm. Then the immersed spaces are applied in Galerkin, finite volume element (FVE) and discontinuous Galerkin (DG) methods for solving interface problems. Numerical examples show that these methods based on the bilinear IFE spaces have the same optimal convergence rates as those based on the standard bilinear finite element for solutions with certain smoothness. For the symmetric selective immersed discontinuous Galerkin method based on bilinear IFE, we have established its optimal convergence rate. For the Galerkin method based on bilinear IFE, we have also established its convergence. One of the important advantages of the discontinuous Galerkin method is its flexibility for both <i>p</i> and <i>h</i> mesh refinement. Because IFEs can use a mesh independent of interface, such as a structured mesh, the combination of a DG method and IFEs allows a flexible adaptive mesh independent of interface to be used for solving interface problems. That is, a mesh independent of interface can be refined wherever needed, such as around the interface and the singular source. We also develop an efficient selective immersed discontinuous Galerkin method. It uses the sophisticated discontinuous Galerkin formulation only around the locations needed, but uses the simpler Galerkin formulation everywhere else. This selective formulation leads to an algebraic system with far less unknowns than the immersed DG method without scarifying the accuracy; hence it is far more efficient than the conventional discontinuous Galerkin formulations. / Ph. D.

In this thesis, we present a simple and efficient \emph{a posteriori} error estimation procedure for a discontinuous finite element method applied to scalar first-order hyperbolic problems on structured and unstructured tetrahedral meshes. We present a local error analysis to derive a discontinuous Galerkin orthogonality condition for the leading term of the discretization error and find basis functions spanning the error for several finite element spaces. We describe an implicit error estimation procedure for the leading term of the discretization error by solving a local problem on each tetrahedron. Numerical computations show that the implicit \emph{a posteriori} error estimation procedure yields accurate estimates for linear and nonlinear problems with smooth solutions. Furthermore, we show the performance of our error estimates on problems with discontinuous solutions. We investigate pointwise superconvergence properties of the discontinuous Galerkin (DG) method using enriched polynomial spaces. We study the effect of finite element spaces on the superconvergence properties of DG solutions on each class and type of tetrahedral elements. We show that, using enriched polynomial spaces, the discretization error on tetrahedral elements having one inflow face, is O(h^{p+2}) superconvergent on the three edges of the inflow face, while on elements with one inflow and one outflow faces the DG solution is O(h^{p+2}) superconvergent on the outflow face in addition to the three edges of the inflow face. Furthermore, we show that, on tetrahedral elements with two inflow faces, the DG solution is O(h^{p+2}) superconvergent on the edge shared by two of the inflow faces. On elements with two inflow and one outflow faces and on elements with three inflow faces, the DG solution is O(h^{p+2}) superconvergent on two edges of the inflow faces. We also show that using enriched polynomial spaces lead to a simpler{a posterior error estimation procedure. Finally, we extend our error analysis for the discontinuous Galerkin method applied to linear three-dimensional hyperbolic systems of conservation laws with smooth solutions. We perform a local error analysis by expanding the local error as a series and showing that its leading term is O( h^{p+1}). We further simplify the leading term and express it in terms of an optimal set of polynomials which can be used to estimate the error. / Ph. D.

We present immersed discontinuous Galerkin finite element methods for one and two dimensional acoustic wave propagation problems in inhomogeneous media where elements are allowed to be cut by the material interface. The proposed methods use the standard discontinuous Galerkin finite element formulation with polynomial approximation on elements that contain one fluid while on interface elements containing more than one fluid they use specially-built piecewise polynomial shape functions that satisfy appropriate interface jump conditions. The finite element spaces on interface elements satisfy physical interface conditions from the acoustic problem in addition to extended conditions derived from the system of partial differential equations. Additional curl-free and consistency conditions are added to generate bilinear and biquadratic piecewise shape functions for two dimensional problems. We established the existence and uniqueness of one dimensional immersed finite element shape functions and existence of two dimensional bilinear immersed finite element shape functions for the velocity. The proposed methods are tested on one dimensional problems and are extended to two dimensional problems where the problem is defined on a domain split by an interface into two different media. Our methods exhibit optimal $O(h^{p+1})$ convergence rates for one and two dimensional problems. However it is observed that one of the proposed methods is not stable for two dimensional interface problems with high contrast media such as water/air. We performed an analysis to prove that our immersed Petrov-Galerkin method is stable for interface problems with high jumps across the interface. Local time-stepping and parallel algorithms are used to speed up computation. Several realistic interface problems such as ether/glycerol, water/methyl-alcohol and water/air with a circular interface are solved to show the stability and robustness of our methods. / Ph. D.

In recent years, the discontinuous Galerkin (DG) method has been successfully applied to solving hyperbolic conservation laws. Due to its compactness, high order accuracy, and versatility, the DG method has been extensively applied to convection-diffusion problems. In this dissertation, a numerical package, texttt{PHORCE}, is introduced to solve a number of convection-diffusion problems in neutral fluids and plasmas. Unstructured grids are used in order to randomize grid errors, which is especially important for complex geometries. texttt{PHORCE} is written in texttt{C++} and fully parallelized using the texttt{MPI} library. Memory optimization has been considered in this work to achieve improved efficiency. DG algorithms for hyperbolic terms are well studied. However, an accurate and efficient diffusion solver still constitutes ongoing research, especially for a nodal representation of the discontinuous Galerkin (NDG) method. An affine reconstructed discontinuous Galerkin (aRDG) algorithm is developed in this work to solve the diffusive operator using an unstructured NDG method. Unlike other reconstructed/recovery algorithms, all computations can be performed on a reference domain, which promotes efficiency in computation and storage. In addition, to the best of the authors' knowledge, this is the first practical guideline that has been proposed for applying the reconstruction algorithm on a nodal discontinuous Galerkin method. TVB type and WENO type limiters are also studied to deal with numerical oscillations in regions with strong physical gradients in state variables. A high-order positivity-preserving limiter is also extended in this work to prevent negative densities and pressure. A new interface tracking method, mass of fluid (MOF), along with its bound limiter has been proposed in this work to compute the mass fractions of different fluids over time. Hydrodynamic models, such as Euler and Navier-Stokes equations, and plasma models, such as ideal-magnetohydrodynamics (MHD) and two-fluid plasma equations, are studied and benchmarked with various applications using this DG framework. Numerical computations of Rayleigh-Taylor instability growth with experimentally relevant parameters are performed using hydrodynamic and MHD models on planar and radially converging domains. Discussions of the suppression mechanisms of Rayleigh-Taylor instabilities due to magnetic fields, viscosity, resistivity, and thermal conductivity are also included. This work was partially supported by the US Department of Energy under grant number DE-SC0016515. The author acknowledges Advanced Research Computing at Virginia Tech for providing computational resources and technical support that have contributed to the results reported within this work. URL: http://www.arc.vt.edu / Doctor of Philosophy / High-energy density (HED) plasma science is an important area in studying astrophysical phenomena as well as laboratory phenomena such as those applicable to inertial confinement fusion (ICF). ICF plasmas undergo radial compression, with an aim of achieving fusion ignition, and are subject to a number of hydrodynamic instabilities that can significantly alter the implosion and prevent sufficient fusion reactions. An understanding of these instabilities and their mitigation mechanisms is important allow for a stable implosion in ICF experiments. This work aims to provide a high order accurate and robust numerical framework that can be used to study these instabilities through simulations. The first half of this work aims to provide a detailed description of the numerical framework, texttt{PHORCE}. texttt{PHORCE} is a high order numerical package that can be used in solving convection-diffusion problems in neutral fluids and plasmas. Outstanding challenges exist in simulating high energy density (HED) hydrodynamics, where very large gradients exist in density, temperature, and transport coefficients (such as viscosity), and numerical instabilities arise from these region if there is no intervention. These instabilities may lead to inaccurate results or cause simulations to fail, especially for high-order numerical methods. Substantial work has been done in texttt{PHORCE} to improve its robustness in dealing with numerical instabilities. This includes the implementation and design of several high-order limiters. An novel algorithm is also proposed in this work to solve the diffusion term accurately and efficiently, which further enriches the physics that texttt{PHORCE} can investigate. The second half of this work involves rigorous benchmarks and experimentally relevant simulations of hydrodynamic instabilities. Both advection and diffusion solvers are well verified through convergence studies. Hydrodynamic and plasma models implemented are also validated against results in existing literature. Rayleigh-Taylor instability growth with experimentally relevant parameters are performed on both planar and radially converging domains. Although this work is motivated by physics in HED hydrodynamics, the emphasis is placed on numerical models that are generally applicable across a wide variety of fields and disciplines.

A careful study of plasma-material interactions is essential to understand and improve the operation of devices where plasma contacts a wall such as plasma thrusters, fusion devices, spacecraft-environment interactions, to name a few. This work aims to advance our understanding of fundamental plasma processes pertaining to plasma-material interactions, sheath physics, and kinetic instabilities through theory and novel numerical simulations. Key contributions of this work include (i) novel continuum kinetic algorithms with novel boundary conditions that directly discretize the Vlasov/Boltzmann equation using the discontinuous Galerkin method, (ii) fundamental studies of plasma sheath physics with collisions, ionization, and physics-based wall emission, and (iii) theoretical and numerical studies of the linear growth and nonlinear saturation of the kinetic Weibel instability, including its role in plasma sheaths. The continuum kinetic algorithm has been shown to compare well with theoretical predictions of Landau damping of Langmuir waves and the two-stream instability. Benchmarks are also performed using the electromagnetic Weibel instability and excellent agreement is found between theory and simulation. The role of the electric field is significant during nonlinear saturation of the Weibel instability, something that was not noted in previous studies of the Weibel instability. For some plasma parameters, the electric field energy can approach magnitudes of the magnetic field energy during the nonlinear phase of the Weibel instability. A significant focus is put on understanding plasma sheath physics which is essential for studying plasma-material interactions. Initial simulations are performed using a baseline collisionless kinetic model to match classical sheath theory and the Bohm criterion. Following this, a collision operator and volumetric physics-based source terms are introduced and effects of heat flux are briefly discussed. Novel boundary conditions are developed and included in a general manner with the continuum kinetic algorithm for bounded plasma simulations. A physics-based wall emission model based on first principles from quantum mechanics is self-consistently implemented and demonstrated to significantly impact sheath physics. These are the first continuum kinetic simulations using self-consistent, wall emission boundary conditions with broad applicability across a variety of regimes. / Ph. D. / An understanding of plasma physics is vital for problems on a wide range of scales: from large astrophysical scales relevant to the formation of intergalactic magnetic fields, to scales relevant to solar wind and space weather, which poses a significant risk to Earth’s power grid, to design of fusion devices, which have the potential to meet terrestrial energy needs perpetually, and electric space propulsion for human deep space exploration. This work aims to further our fundamental understanding of plasma dynamics for applications with bounded plasmas. A comprehensive understanding of theory coupled with high-fidelity numerical simulations of fundamental plasma processes is necessary, this then can be used to improve improve the operation of plasma devices. There are two main thrusts of this work. The first thrust involves advancing the state-of-the-art in numerical modeling. Presently, numerical simulations in plasma physics are typically performed either using kinetic models such as particle-in-cell, where individual particles are tracked through a phase-space grid, or using fluid models, where reductions are performed from kinetic physics to arrive at continuum models that can be solved using well-developed numerical methods. The novelty of the numerical modeling is the ability to perform a complete kinetic calculation using a continuum description and evolving a complete distribution function in phase-space, thus resolving kinetic physics with continuum numerics. The second thrust, which is the main focus of this work, aims to advance our fundamental understanding of plasma-wall interactions as applicable to real engineering problems. The continuum kinetic numerical simulations are used to study plasma-material interactions and their effects on plasma sheaths. Plasma sheaths are regions of positive space charge formed everywhere that a plasma comes into contact with a solid surface; the charge inequality is created because mobile electrons can quickly exit the domain. A local electric field is self-consistently created which accelerates ions and retards electrons so the ion and electron fluxes are equalized. Even though sheath physics occurs on micro-scales, sheaths can have global consequences. The electric field accelerates ions towards the wall which can cause erosion of the material. Another consequence of plasma-wall interaction is the emission of electrons. Emitted electrons are accelerated back into the domain and can contribute to anomalous transport. The novel numerical method coupled with a unique implementation of electron emission from the wall is used to study plasma-wall interactions. While motivated by Hall thrusters, the applicability of the algorithms developed here extends to a number of other disciplines such as semiconductors, fusion research, and spacecraft-environment interactions.