Publications

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Corrosion challenges persist throughout SNL’s mission areas. The primary difficulty lies in the fact that corrosion typically manifests as isolated, rare events, making preemptive identification exceedingly difficult. Our current strategy for addressing corrosion issues, such as anomalies and SFIs, is similarly isolated and reactive. This method is costly, time-consuming, heavily dependent on a limited number of experts, and offers minimal understanding of the overall damage distribution within the stockpile. This technical challenge is not unique to corrosion but is also prevalent in other material aging phenomena, such as tin-whisker growth in lead-free solder and fatigue failure of springs.

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Fracture prognosis and characterization efforts require knowledge of crack tip position and the Stress Intensity Factors (SIFs) acting in the vicinity of the crack. Here, we present an efficient numerical approach to infer both of these characteristics under a consistent theoretical framework from noisy, unstructured displacement data. The novel approach utilizes the separability of the asymptotic linear elastic fracture mechanics fields to expedite the search for crack tip position and is particularly useful for noisy displacement data. The manuscript begins with an assessment of the importance of accurately locating crack tip position when quantifying the SIFs from displacement data. Next, the proposed separability approach for quickly inferring crack tip position is introduced. Comparing to the widely used displacement correlation approach, the performance of the separability approach is assessed. Cases involving both noisy data and systematic deviation from the asymptotic linear elastic fracture mechanics model are considered, e.g. inelastic material behavior and finite geometries. An open source python implementation of the proposed approach is available for use by those doing field and laboratory work involving digital image correlation and simulations, e.g. finite element, discrete element, molecular dynamics and peridynamics, where the crack tip position is not explicitly defined.

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Elastomeric rubbers serve a vital role as sealing materials in the hydrogen storage and transport infrastructure. With applications including O-rings and hose-liners, these components are exposed to pressurized hydrogen at a range of temperatures, cycling rates, and pressure extremes. Cyclic (de)pressurization is known to degrade these materials through the process of cavitation. This readily visible failure mode occurs as a fracture or rupture of the material and is due to the oversaturated gas localizing to form gas bubbles. Computational modeling in the Hydrogen Materials Compatibility Program (H-Mat), co-led by Sandia National Laboratories and Pacific Northwest National Laboratory, employs multi-scale simulation efforts to build a predictive understanding of hydrogen-induced damage in materials. Modeling efforts within the project aim to provide insight into how to formulate materials that are less sensitive to high-pressure hydrogen-induced failure. In this document, we summarize results from atomistic molecular dynamics simulations, which make predictive assessments of the effects of compositional variations in the commonly used elastomer, ethylene propylene diene monomer (EPDM).

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Elastomeric rubber materials serve a vital role as sealing materials in the hydrogen storage and transport infrastructure. With applications including O-rings and hose liners, these components are exposed to pressurized hydrogen at a range of temperatures, cycling rates, and pressure extremes. High-pressure exposure and subsequent rapid decompression often lead to cavitation and stress-induced damage of the elastomer due to localization of the hydrogen gas. Here, we use all-atom classical molecular dynamics simulations to assess the impact of compositional variations on gas diffusion within the commonly used elastomer ethylene−propylene−diene monomer (EPDM). With the aim to build a predictive understanding of precursors to cavitation and to motivate material formulations that are less sensitive to hydrogen-induced failure, we perform systematic simulations of gas dynamics in EPDM as a function of temperature, gas concentration, and cross-link density. Our simulations reveal anomalous, subdiffusive hydrogen motion at pressure and intermediate times. We identify two groups of gas with different mobilities: one group exhibiting high mobility and one group exhibiting low mobility due to their motion being impeded by the polymer. With decreasing temperatures, the low-mobility group shows increased gas localization, the necessary precursor for cavitation damage in these materials. At lower temperatures, increasing cross-link density led to greater hydrogen gas mobility and a lower fraction of caged hydrogen, indicating that increasing cross-link density may reduce precursors to cavitation. Finally, we use a two-state kinetic model to determine the energetics associated with transitions between these two mobility states.

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High-pressure storage and cyclic (de)pressurization of hydrogen gas is known to result in degradation and failure of gas canisters, hoses, linings, and O-rings as the relatively small hydrogen molecule can readily permeate most materials. Hence, identifying material compositions that are less susceptible to hydrogen-induced damage is of significant importance to the hydrogen energy infrastructure. Here, we use classical atomistic molecular dynamics simulations to study hydrogen exposed ethylene-propylene-diene monomer (EPDM) rubber, an elastomer typically used in O-rings. We make chemical modifications to the model by adjusting the crosslink density and report on gas solubility, diffusivity, and molecular restructuring in response to rapid decompression. Our simulations indicate that increases in crosslink density can reduce volumetric expansion during decompression and result in smaller free volume pore sizes. However, these favorable properties for sealing materials come with a tradeoff. At pressure, crosslinks introduce extra free volume, providing potential sites for gas localization, the precursor to cavitation-induced failure.

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Two classes of hydrogen gas are observed in pressurized EPDM. The H₂ gas with slower diffusional dynamics localizes away from crosslinks.

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