<div>Combustion instability due to thermo-acoustic interactions in high-speed propulsion devices such as gas turbines and rocket engines result from pressure waves with very large amplitudes propagating back and forth in the combustion chamber. Exposure to the pressure fluctuations over a long period of time can lead to a cataclysmic failure of engines. The underlying physics governing the generation of the thermo-acoustic instability is a complex interaction among heat release, turbulence, and acoustic waves. Currently, it is very difficult to accurately predict the expected level of oscillations in a combustor. Hence development of strategies and engineering solutions to mitigate thermo-acoustic instability is an active area of research in both academia and industry. In this work, we carry out numerical modeling of thermo-acoustic instability in a self-excited, laboratory scale, model rocket combustor developed at Purdue University. Two different turbulent combustion models to account for turbulence-chemistry interactions are considered in this study, the flamelet model and the transported probability density function (PDF) method. </div><div><br></div><div>In the flamelet modeling approach, detailed chemical kinetics can be easily incorporated at a relatively low cost in comparison to other turbulent combustion models and it also accounts for turbulence-chemistry interactions. The flamelet model study is divided into two parts. In first part, we examine the effect of different numerical approaches for implementing the flamelet model. In advanced modeling and simulations of turbulent combustion, the accuracy of model predictions is affected by physical model errors as well as errors that arise from the numerical implementation of models in simulation codes. Here we are mainly concerned with the effect of numerical implementation on model predictions of turbulent combustion. Particularly, we employ the flamelet/progress variable (FPV) model and examine the effect of various numerical approaches for the flamelet table integration, with presumed shapes of PDF, on the FPV modeling results. Three different presumed-PDF table integration approaches are examined in detail by employing different numerical integration strategies. The effect of the different presumed-PDF table integration approaches is examined on predictions of two real flames, a laboratory-scale turbulent free jet flame, Sandia Flame D and the self-excited resonance model rocket combustor. Significant difference is observed in the predictions both of the flames. The results in this study further support the claims made in previous studies that it is imperative to preserve the laminar flamelet structure during integration while using the flamelet model to achieve better predictions in simulations. In the second part of the flamelet modeling study, computational investigations of the coupling between the transient flame dynamics such as the ignition delay and local extinction and the thermo-acoustic instability developed in a self-excited resonance combustor to gain deep insights into the mechanisms of thermo-acoustic instability. A modeling framework that employs different flamelet models (the steady flamelet model and the flamelet/progress variable approach) is developed to enable the examination of the effect of the transient flame dynamics caused by the strong coupling of the turbulent mixing and finite-rate chemical kinetics on the occurrence of thermo-acoustic instability. The models are validated by using the available experimental data for the pressure signal. Parametric studies are performed to examine the effect of the occurrence of the transient flame dynamics, the effect of artificial amplification of the Damkohler number, and the effect of neglecting mixture fraction fluctuations on the predictions of the thermo-acoustic instability. The parametric studies reveal that the occurrence of transient flame dynamics has a strong influence on the onset of the thermo-acoustic instability. Further analysis is then conducted to localize the effect of a particular flame dynamic event, the ignition delay, on the thermo-acoustic instability. The reverse effect of the occurrence of the thermo-acoustic instability on the transient flame dynamics in the combustor is also investigated by examining the temporal evolution of the local flame events in conjunction with the pressure wave propagation. The above observed two-way coupling between the transient flame dynamics (the ignition delay) and the thermo-acoustic instability provides a plausible mechanism of the self-excited and sustained thermo-acoustic instability observed in the combustor.</div><div><br></div><div>The second turbulent combustion model considered in this study is the transported PDF method. The transported PDF method is one of the most attractive models because it treats the highly-nonlinear chemical reaction source term without a closure requirement and it is a generalized model for a wide range of turbulent combustion problems.</div><div>Traditionally, the transported PDF method has been used to model low-Mach number, incompressible flows where the pressure is assumed to be thermodynamically constant. Since there is significant pressure fluctuations in the model rocket combustor, the flow is highly compressible and it is necessary to account for this compressibility in the transported PDF method. In the past there has been very little work to model compressible reactive flows using the transported PDF and no effort has been made to model thermo-acoustic instability using the transported PDF method. There is a pressing need to further examine and develop the transported PDF method for compressible reactive flows to broaden our understanding of physical phenomenon like thermo-acoustic instability, interaction between combustion and strong shock and expansion waves, coupling between acoustic and heat release which are observed in high-speed turbulent combustion problems. To address this, a modeling framework for compressible turbulent reactive flows by the using the transported PDF method is developed. This framework is validated in a series of test cases ranging from pure mixing to a supersonic turbulent jet flame. The framework is then used to study the thermo-acoustic interactions in the self-excited model rocket combustor.</div>

Während CFD Simulationen für Metallschmelze im Rahmen des SFB920 fallen auf dem Taurus HPC Cluster in Dresden sehr große Datenmengen an, deren Handhabung den wissenschaftlichen Arbeitsablauf stark verlangsamen. Zum einen ist der Transfer in Visualisierungssysteme nur unter hohem Zeitaufwand möglich. Zum anderen ist interaktive Analyse von zeitlich abhängigen Prozessen auf Grund des Speicherflaschenhalses nahezu unmöglich. Aus diesen Gründen beschäftigt sich die vorliegende Dissertation mit der Entwicklung sog. Temporaler In-Situ Kompression für wissenschaftliche Daten direkt innerhalb von CFD Simulationen. Dabei werden mittels neuer Quantisierungsverfahren die Daten auf ~10% komprimiert, wobei dekomprimierte Daten einen Fehler von maximal 1% aufweisen. Im Gegensatz zu nicht-temporaler Kompression, wird bei temporaler Kompression der Unterschied zwischen Zeitschritten komprimiert, um den Kompressionsgrad zu erhöhen. Da die Datenmenge um ein Vielfaches kleiner ist, werden Kosten für die Speicherung und die Übertragung gesenkt. Da Kompression, Transfer und Dekompression bis zu 4 mal schneller ablaufen als der Transfer von unkomprimierten Daten, wird der wissenschaftliche Arbeitsablauf beschleunigt.

<p dir="ltr">The kinetic-based lattice Boltzmann method (LBM) is a specialized computational fluid dynamics (CFD) technique that resolves intricate flow phenomena at the mesoscale level. The LBM is particularly suited for large-scale parallel computing on Graphic Processing Units (GPU) and simulating multi-phase flows. By incorporating a volume fraction parameter, LBM becomes a volumetric lattice Boltzmann method (VLBM), leading to advantages such as easy handling of complex geometries with/without movement. These capabilities render VLBM an effective tool for modeling various complex flows. In this study, we investigated the computational modeling of complex flows using VLBM, focusing particularly on pulsatile flows, the transition to turbulent flows, and pore-scale porous media flows. Furthermore, a new discrete dynamical system (DDS) is derived and validated for potential integration into large eddy simulations (LES) aimed at enhancing modeling for turbulent and pulsatile flows. Pulsatile flows are prevalent in nature, engineering, and the human body. Understanding these flows is crucial in research areas such as biomedical engineering and cardiovascular studies. However, the characteristics of oscillatory, variability in Reynolds number (Re), and shear stress bring difficulties in the numerical modeling of pulsatile flows. To analyze and understand the shear stress variability in pulsatile flows, we first developed a unique computational method using VLBM to quantify four-dimensional (4-D) wall stresses in image-based pulsatile flows. The method is validated against analytical solutions and experimental data, showing good agreement. Additionally, an application study is presented for the non-invasive quantification of 4-D hemodynamics in human carotid and vertebral arteries. Secondly, the transition to turbulent flows is studied as it plays an important role in the understanding of pulsatile flows since the flow can shift from laminar to transient and then to turbulent within a single flow cycle. We conducted direct numerical simulations (DNS) using VLBM in a three-dimensional (3-D) pipe and investigated the flow at Re ranging from 226 to 14066 in the Lagrangian description. Results demonstrate good agreement with analytical solutions for laminar flows and with open data for turbulent flows. Key observations include the disappearance of parabolic velocity profiles when Re>2300, the fluctuation of turbulent kinetic energy (TKE) between laminar and turbulent states within the range 2300</p>

<p>Subcutaneous administration has become a common approach for drug delivery of biotherapeutics, such as monoclonal antibodies, which is achieved mainly by absorption through the lymphatic system. This dissertation focuses on the computational modeling of the fluid flow and solute transport in the skin tissue and the quantitative investigation of lymphatic uptake. First, the various mechanisms governing drug transport and lymphatic uptake of biotherapeutics through subcutaneous injection are investigated quantitatively through high-fidelity numerical simulations, including lymphatic drainage, blood perfusion, binding, and metabolism. The tissue is modeled as a homogeneous porous medium using both a single-layered domain and a multi-layered domain, which includes the epidermis, dermis, hypodermis (subcutaneous tissue), and muscle layers. A systematic parameter study is conducted to understand the roles of different properties of the tissue in terms of permeability, porosity, and vascular permeability. The role of binding and metabolism on drug absorption is studied by varying the binding parameters for different macromolecules after coupling the transport equation with a pharmacokinetic equation. The interstitial pressure plays an essential role in regulating the absorption of unbound drug proteins during the injection, while the binding and metabolism of drug molecules reduce the total free drugs. </p> <p>  </p> <p>The lymphatic vessel network is essential to achieve the functions of the lymphatic system. Thus, the drug transport and lymphatic uptake through a three-dimensional hybrid discrete-continuum vessel network in the skin tissue are investigated through high-fidelity numerical simulations. The explicit heterogeneous vessel network is embedded into the continuum model to investigate the role of explicit heterogeneous vessel network in drug transport and absorption. The solute transport across the vessel wall is investigated under various transport conditions. The diffusion of the drug solutes through the explicit vessel wall affects the drug absorption after the injection, while the convection under large interstitial pressure dominates the drug absorption during the injection. The effect of diffusion cannot be captured by the previously developed continuum model. Furthermore, the effects of injection volume and depth on the lymphatic uptake are investigated in a multi-layered domain. The injection volume significantly affects lymphatic uptake through the heterogeneous vessel network, while the injection depth has little influence. At last, the binding and metabolism of drug molecules are studied to bridge the simulation to the experimentally measured drug clearance. </p> <p><br></p> <p>Convective transport of drug solutes in biological tissues is regulated by the interstitial fluid pressure, which plays a crucial role in drug absorption into the lymphatic system through the subcutaneous (SC) injection.  An approximate continuum poroelasticity model is developed to simulate the pressure evolution in the soft porous tissue during an SC injection. This poroelastic model mimics the deformation of the tissue by introducing the time variation of the interstitial fluid pressure. The advantage of this method lies in its computational time efficiency and simplicity, and it can accurately model the relaxation of pressure. The interstitial fluid pressure obtained using the proposed model is validated against both the analytical and the numerical solution of the poroelastic tissue model. The decreasing elasticity elongates the relaxation time of pressure, and the sensitivity of pressure relaxation to elasticity decreases with the hydraulic permeability, while the increasing porosity and permeability due to deformation alleviate the high pressure. </p> <p><br></p> <p>At last, an improved Kedem-Katchalsky model is developed to study solute transport across the lymphatic vessel network, including convection and diffusion in the multi-layered poroelastic tissue with a hybrid discrete-continuum vessel network embedded inside. The effect of different drug solutes with different Stokes radii and different structures of the lymphatic vessel network, such as fractal trees and Voronoi structure, on the lymphatic uptake is investigated. The drug solute with a small size has a larger partition coefficient and diffusivity across the openings of the lymphatic vessel wall, which favors drug absorption. The Voronoi structure is found to be more efficient in lymphatic uptake. </p> <p><br></p> <p>The systematic and quantitative investigation of subcutaneous absorption based on high-fidelity numerical simulations can provide guidance on the optimization of drug delivery systems and is valuable for the translation of bioavailability from the pre-clinical species to humans. We provide a novel approach to studying the diffusion and convection of drug molecules into the lymphatic system by developing the hybrid discrete-continuum vessel network. The study of the solute transport across the discrete lymphatic vessel walls further improves our understanding of lymphatic uptake. The novel and time-efficient computational model for solute transport across the lymphatic vasculature connects the microscopic properties of the lymphatic vessel membrane to macroscopic drug absorption. The comprehensive hybrid vessel network model developed here can be further used to improve our understanding of the diseases caused by the disturbed lymphatic system, such as lymphedema, and provide insights into the treatment of diseases caused by the malfunction of lymphatics.</p>