Publications

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This report summarizes a project in which the authors sought to develop and deploy: (i) experimental techniques to elucidate the complex, multiscale nature of thermal transport in particle-based materials; and (ii) modeling approaches to address current challenges in predicting performance variability of materials (e.g., identifying and characterizing physical- chemical processes and their couplings across multiple length and time scales, modeling information transfer between scales, and statically and dynamically resolving material structure and its evolution during manufacturing and device performance). Experimentally, several capabilities were successfully advanced. As discussed in Chapter 2 a flash diffusivity capability for measuring homogeneous thermal conductivity of pyrotechnic powders (and beyond) was advanced; leading to enhanced characterization of pyrotechnic materials and properties impacting component development. Chapter 4 describes success for the first time, although preliminary, in resolving thermal fields at speeds and spatial scales relevant to energetic components. Chapter 7 summarizes the first ever (as far as the authors know) application of TDTR to actual pyrotechnic materials. This is the first attempt to actually characterize these materials at the interfacial scale. On the modeling side, new capabilities in image processing of experimental microstructures and direct numerical simulation on complicated structures were advanced (see Chapters 3 and 5). In addition, modeling work described in Chapter 8 led to improved prediction of interface thermal conductance from first principles calculations. Toward the second point, for a model system of packed particles, significant headway was made in implementing numerical algorithms and collecting data to justify the approach in terms of highlighting the phenomena at play and pointing the way forward in developing and informing the kind of modeling approach originally envisioned (see Chapter 6). In both cases much more remains to be accomplished.

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We have conducted Simultaneous Thermogravimetric Modulated Beam Mass Spectrometry (STMBMS) experiments on igniter/actuator pyrotechnic powders to characterize the reactive processes controlling the ignition and combustion behavior of these materials. The experiments showed a complex, interactive reaction manifold involving over ten reaction pathways. A reduced dimensionality reaction manifold was developed from the detailed 10-step manifold and is being incorporated into existing predictive modeling codes to simulate the performance of pyrotechnic powders for NW component development. The results from development of the detailed reaction manifold and reduced manifold are presented. The reduced reaction manifold has been successfully used by SNL/NM modelers to predict thermal ignition events in small-scale testing, validating our approach and improving the capability of predictive models.

The subject of this work is the development of models for the numerical simulation of matter, momentum, and energy balance in heterogeneous materials. These are materials that consist of multiple phases or species or that are structured on some (perhaps many) scale(s). By computational mechanics we mean to refer generally to the standard type of modeling that is done at the level of macroscopic balance laws (mass, momentum, energy). We will refer to the flow or flux of these quantities in a generalized sense as transport. At issue here are the forms of the governing equations in these complex materials which are potentially strongly inhomogeneous below some correlation length scale and are yet homogeneous on larger length scales. The question then becomes one of how to model this behavior and what are the proper multi-scale equations to capture the transport mechanisms across scales. To address this we look to the area of generalized stochastic process that underlie the transport processes in homogeneous materials. The archetypal example being the relationship between a random walk or Brownian motion stochastic processes and the associated Fokker-Planck or diffusion equation. Here we are interested in how this classical setting changes when inhomogeneities or correlations in structure are introduced into the problem. Aspects of non-classical behavior need to be addressed, such as non-Fickian behavior of the mean-squared-displacement (MSD) and non-Gaussian behavior of the underlying probability distribution of jumps. We present an experimental technique and apparatus built to investigate some of these issues. We also discuss diffusive processes in inhomogeneous systems, and the role of the chemical potential in diffusion of hard spheres is considered. Also, the relevance to liquid metal solutions is considered. Finally we present an example of how inhomogeneities in material microstructure introduce fluctuations at the meso-scale for a thermal conduction problem. These fluctuations due to random microstructures also provide a means of characterizing the aleatory uncertainty in material properties at the mesoscale.

The effect of vents on the fast cookoff of energetic materials is studied through experimental modifications to the confinement vessel of the Radiant Heat Fast Cookoff Apparatus. Two venting schemes were investigated: 1) machined grooves at the EM-cover plate interface; 2) radial distribution of holes in PEEK confiner. EM materials of PBXN-109 and PBX 9502 were tested. Challenges with the experimental apparatus and EM materials were identified such that studying the effect of vents as an independent parameter was not realized. The experimental methods, data and post-test observations are presented and discussed.

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In the fire safety community, the trend is toward implementing performance-based standards in place of existing prescriptive ones. Prescriptive standards can be difficult to adapt to changing design methods, materials, and application situations of systems that ultimately must perform well in unwanted fire situations. In general, this trend has produced positive results and is embraced by the fire protection community. The question arises as to whether this approach could be used to advantage in cook-off testing. Prescribed fuel fire cook-off tests have been instigated because of historical incidents that led to extensive damage to structures and loss of life. They are designed to evaluate the propensity for a violent response. The prescribed protocol has several advantages: it can be defined in terms of controllable parameters (wind speed, fuel type, pool size, etc.); and it may be conservative for a particular scenario. However, fires are inherently variable and prescribed tests are not necessarily representative of a particular accident scenario. Moreover, prescribed protocols are not necessarily adaptable and may not be conservative. We also consider performance-based testing. This requires more knowledge and thought regarding not only the fire environment, but the behavior of the munitions themselves. Sandia uses a performance based approach in assuring the safe behavior of systems of interest that contain energetic materials. Sandia also conducts prescriptive fire testing for the IAEA, NRC and the DOT. Here we comment on the strengths and weakness of both approaches and suggest a path forward should it be desirable to pursue a performance based cook-off standard.

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