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Daniel Guggenheim School of Aerospace Engineering

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    UNCERTAINTY QUANTIFICATION OF DIMP PYROLYSIS KINETICS
    (Georgia Institute of Technology, 2022-05-13) Patel, Pavan
    To develop effective explosives and strategies for the rapid destruction of sarin stockpiles, a reliable understanding of sarin’s chemical kinetics is needed. Kinetic mechanisms of sarin simulants such as di-isopropyl methyl phosphonate (DIMP) are developed instead because they have a similar chemical structure as sarin and are less toxic. A detailed DIMP kinetics mechanism has been developed in the past; however, there is a considerable amount of uncertainty surrounding it. This uncertainty manifests through the choice of pathways, and their respective reaction rates, leading to large variations in outcomes predicted through simulations. Out of the many reaction pathways involved in the decomposition of DIMP, the initiating steps are the most crucial. Out of the two possible initiating pathways in the destruction of DIMP, the lower activation energy pathway is dominant for all temperatures. The purpose of this study is to investigate the uncertainties associated with the dominant initiating pathways of the DIMP kinetics mechanism. Propagating rate parameter uncertainties of the dominant pathway through computational models yields large uncertainties in predicting DIMP survivability at different temperatures. The prediction uncertainties are larger at lower temperatures than at high temperatures. This can significantly impact the ability to precisely predict collateral damage caused by partially destroyed DIMP in the far-field of an explosion. After reducing these rate parameter uncertainties, using Bayesian inference, the prediction uncertainties were within reasonable limits. The results here provide a reduced subspace for uncertainties associated with the first and most important step in the breakdown of DIMP, which shall enable more reliable predictions.
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    Numerical simulations of real-gas flows with phase-equilibrium thermodynamics
    (Georgia Institute of Technology, 2020-07-20) Tudisco, Principio
    Motivated by the complex physics of multi-component mixtures in strongly non-ideal, real-gas (RG) conditions reported in the field of chemical engineering, this work aims to address the behavior of multi-phase thermodynamics from a broader point of view. The focus is to evaluate the differences, as well as the possible sources of errors that would arise in a computational fluid-dynamics (CFD) simulation when conventional single-phase and multi-phase equilibrium RG thermodynamics are employed: an area of research that despite the active interest in many communities (especially CFD), has not been completely understood. Knowledge of the effects that multi-phase RG thermodynamics with the assumption of vapor-liquid equilibrium (VLE) can have on a flow dynamics is important because it establishes the relevance of the fully coupled CFD-VLE solver. In fact, this relevance may go beyond the stand-alone calculation of a multi-phase state, providing important insights about the physics that may not be captured if the single-phase assumption is invoked. This work provides an extensive study of RG mixtures from a physical and numerical point of view. The difficulties associated with their modeling are discussed in detail and solutions are provided accordingly. Emphasis is given to the occurrence and suppression of numerical noise in form of pressure oscillations that can pollute the simulation to the point that it cannot be performed. Extension of existing models to eliminate such problem is achieved by incorporating the effects of VLE thermodynamics in a consistent manner, ultimately forming a new and robust tool to investigate the physics further. The resulting model is applied to non-reacting and reacting flows in canonical setups where emphasis is devoted to the discussion of the differences and sources of errors that would occur if this multi-phase behavior is not taken into account. Results show that the different thermodynamic states reached by this advanced model can have an impact on the flow physics, especially in a non-reacting (or more in general cold) regime. In particular, the strong non-linear coupling between the VLE thermodynamics and the transport properties is identified as a key element of difference with respect to the single-phase model counterpart. These differences manifest into the occurrence of localized changes in the fluid properties (such as density) that affect the flow-field in their vicinity, causing visible discrepancies even when time-averaging is performed. Concurrently, results obtained on the reacting side and carried out (for the first time) with finite-rate kinetics suggest that any VLE formation between the products and the reactants may be considered of minor importance. The latter conclusion is supported by the analysis conducted on the multi-phase field which appears to be largely composed of the vapor solution, as expected, hence limiting the analogous effect observed the non-reacting system where a broader range of phase-separation appears instead.