Self-Propagating Reactive Fronts in Compacts of Multilayered Particles

Reactive multilayered foils in the form of thin films have gained interest in various applications such as joining, welding, and ignition. Typically, thin film multilayers support self-propagating reaction fronts with speeds ranging from 1 to 20 m/s. In some applications, however, reaction fronts with much smaller velocities are required. This recently motivated Fritz et al. (2011) to fabricate compacts of regular sized/shaped multilayered particles and demonstrate self-sustained reaction fronts having much smaller velocities than thin films with similar layering. In this work, we develop a simplified numerical model to simulate the self-propagation of reactive fronts in an idealized compact, comprising identical Ni/Al multilayered particles in thermal contact. The evolution of the reaction in the compact is simulated using a two-dimensional transient model, based on a reduced description of mixing, heat release, and thermal transport. Computed results reveal that an advancing reaction front can be substantially delayed as it crosses from one particle to a neighboring particle, which results in a reduced mean propagation velocity. A quantitative analysis is thus conducted on the dependence of these phenomena on the contact area between the particles, the thermal contact resistance, and the arrangement of the multilayered particles

Development and Calibration of Reaction Models for Multilayered Nanocomposites

<p>This dissertation focuses on the development and calibration of reaction models for multilayered nanocomposites. The nanocomposites comprise sputter deposited alternating layers of distinct metallic elements. Specifically, we focus on the equimolar Ni-Al and Zr-Al multilayered systems. Computational models are developed to capture the transient reaction phenomena as well as understand the dependence of reaction properties on the microstructure, composition and geometry of the multilayers. Together with the available experimental data, simulations are used to calibrate the models and enhance the accuracy of their predictions.</p><p>Recent modeling efforts for the Ni-Al system have investigated the nature of self-propagating reactions in the multilayers. Model fidelity was enhanced by incorporating melting effects due to aluminum [Besnoin et al. (2002)]. Salloum and Knio formulated a reduced model to mitigate computational costs associated with multi-dimensional reaction simulations [Salloum and Knio (2010a)]. However, exist- ing formulations relied on a single Arrhenius correlation for diffusivity, estimated for the self-propagating reactions, and cannot be used to quantify mixing rates at lower temperatures within reasonable accuracy [Fritz (2011)]. We thus develop a thermal model for a multilayer stack comprising a reactive Ni-Al bilayer (nanocalorimeter) and exploit temperature evolution measurements to calibrate the diffusion parameters associated with solid state mixing (720 K - 860 K) in the bilayer.</p><p> </p><p>The equimolar Zr-Al multilayered system when reacted aerobically is shown to </p><p>exhibit slow aerobic oxidation of zirconium (in the intermetallic), sustained for about 2-10 seconds after completion of the formation reaction. In a collaborative effort, we aim to exploit the sustained heat release for bio-agent defeat application. A simplified computational model is developed to capture the extended reaction regime characterized by oxidation of Zr-Al multilayers. Simulations provide insight into the growth phenomenon for the zirconia layer during the oxidation process. It is observed that the growth of zirconia is predominantly governed by surface-reaction. However, once the layer thickens, the growth is controlled by the diffusion of oxygen in zirconia.</p><p>A computational model is developed for formation reactions in Zr-Al multilayers. We estimate Arrhenius diffusivity correlations for a low temperature mixing regime characterized by homogeneous ignition in the multilayers, and a high temperature mixing regime characterized by self-propagating reactions in the multilayers. Experimental measurements for temperature and reaction velocity are used for this purpose. Diffusivity estimates for the two regimes are first inferred using regression analysis and full posterior distributions are then estimated for the diffusion parameters using Bayesian statistical approaches. A tight bound on posteriors is observed in the ignition regime whereas estimates for the self-propagating regime exhibit large levels of uncertainty. We further discuss a framework for optimal design of experiments to assess and optimize the utility of a set of experimental measurements for application to reaction models.</p>Dissertatio

Comparative accuracy of CT, dual-echo MRI and MR spectroscopy for preoperative liver fat quantification in living related liver donors

Background: It is of significant importance to assess the extent of hepatic steatosis in living donor liver transplant (LDLT) surgery to ensure optimum graft regeneration as well as donor safety. Aim: To establish the accuracy of non-invasive imaging methods including computed tomography (CT), dual-echo in- and opposed-phase magnetic resonance imaging (MRI), and MR spectroscopy (MRS) for quantification of liver fat content (FC) in prospective LDLT donors with histopathology as reference standard. Settings and Design: This retrospective study was conducted at our institution on LDLT donors being assessed for biliary and vascular anatomy depiction by Magnetic Resonance Cholangiopancreatography (MRCP) and CT scan, respectively, between July 2013 and October 2014. Materials and Methods: Liver FC was measured in 73 donors by dual-echoT1 MRI and MRS. Of these, CT liver attenuation index (LAI) values were available in 62 patients. Statistical Analysis: CT and MRI FC were correlated with histopathological reference standard using Spearman correlation coefficient. Sensitivity, specificity, positive predictive value, negative predicative value, and positive and negative likelihood ratios with 95% confidence intervals were obtained. Results: CT LAI, dual-echo MRI, and MRS correlated well with the histopathology results (r = 0.713, 0.871, and 0.882, respectively). An accuracy of 95% and 96% was obtained for dual-echo MRI and MRS in FC estimation with their sensitivity being 97% and 94%, respectively. False-positive rate, positive predictive value (PPV), and negative predicative value (NPV) were 0.08, 0.92, and 0.97, respectively, for dual-echo MRI and 0.03, 0.97, and 0.95, respectively, for MRS. CT LAI method of fat estimation has a sensitivity, specificity, PPV, and NPV of 73%, 77.7%, 70.4%, and 80%, respectively. Conclusion: Dual-echo MRI, MRS, and CT LAI are accurate measures to quantify the degree of hepatic steatosis in LDLT donors, thus reducing the need for invasive liver biopsy and its associated complications. Dual-echo MRI and MRS results correlate better with histological results in the study, as compared to CT LAI method for fat quantification