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At least 1,117 records · Page 62

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DOE OSTI2026

RidgeAlloy: A high pressure die casting alloy that captures the approaching wave of automotive body sheet scrap

Oak Ridge National Laboratory (ORNL) has recently launched an effort to economically expand the North American aluminum supply chain by designing and developing a new family of Al-Mg-Si-Fe-Mn structural die cast aluminum alloys that can be made from up to 100% mixed 5xxx and 6xxx series automotive post-consumer sheet scrap and do not require heat treatment. The goal is to develop an alloy capable of capturing the approaching scrap wave of aluminum sheet intensive vehicles (in the 2030’s) into integrated structural high pressure die castings, rather than down-cycling these high-grade sheet alloys into non-structural castings. ORNL discovered a significant gap in the commercial thermodynamic databases that were unable to predict the trends of a key primary intermetallic phase as a function of composition. Experiments were performed to correct this gap and to create a unique, corrected quaternary database for Al-Mg-Si-Fe. High throughput computational methods, including solidification simulations, were used to identify a composition volume capable of avoiding this embrittling primary intermetallic phase, even at higher Fe + Si contents. Laboratory scale castings validated the thermodynamic and solidification predictions and resulted in lab-cast alloys with little primary intermetallic, and which met or exceeded structural casting properties requirements for yield strength and ductility. An accelerated demonstration of an HPDC automotive part was conducted in collaboration with two U.S. small businesses. Ingots made from 100% recycled 5xxx and 6xxx series scrap (plus Fe) were used to die cast one variant of this new family of Al-Mg-Si-Fe-Mn alloys (with high Si + Fe content) into a mid-sized HPDC structural-type automotive component. The HPDC alloy demonstration part showed good properties (especially ductility) and good castability for a complex component.

Plotkowski, Alex [ORNL] (ORCID:0000000154718681)↗

DOE OSTI2021

Hanford Double Shell Waste Tank Corrosion Studies FY2020 (Final Report)

For fiscal year (FY) 2020, the Savannah River National Laboratory (SRNL) focused on three experimental tasks related to Hanford Double Shell Tank (DST) chemistry and integrity. The first task focused on understanding risk of corrosion due to formation of either continuous layers or discrete patches of deposits on the tanks’ inner sidewalls and bottoms. The second task studied vapor space corrosion (VSC) of the secondary liner using two commercially available vapor corrosion inhibitors (VCIs) at manufacturer recommended dosages. Finally, the third task investigated the long-term open circuit potential (OCP) drift for mill-scale coupons, coupons with polished surfaces, and partial mill-scale coupons that were exposed to tank waste simulants. Additional tests were performed to evaluate the OCP drift as a function of the quantity and composition of organic compounds added to the simulant. A test that was included in the matrix that established the new chemistry limits for tank corrosion, but was previously unreported, was presented and reviewed as well.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS2010

Modeling of Failure for Analysis of Triaxial Braided Carbon Fiber Composites

In the development of advanced aircraft-engine fan cases and containment systems, composite materials are beginning to be used due to their low weight and high strength. The design of these structures must include the capability of withstanding impact loads from a released fan blade. Relatively complex triaxially braided fiber architectures have been found to yield the best performance for the fan cases. To properly work with and design these structures, robust analytical tools are required that can be used in the design process. A new analytical approach models triaxially braided carbon fiber composite materials within the environment of a transient dynamic finite-element code, specifically the commercially available transient dynamic finite-element code LS-DYNA. The geometry of the braided composites is approximated by a series of parallel laminated composites. The composite is modeled by using shell finite elements. The material property data are computed by examining test data from static tests on braided composites, where optical strain measurement techniques are used to examine the local strain variations within the material. These local strain data from the braided composite tests are used along with a judicious application of composite micromechanics- based methods to compute the stiffness properties of an equivalent unidirectional laminated composite required for the shell elements. The local strain data from the braided composite tests are also applied to back out strength and failure properties of the equivalent unidirectional composite. The properties utilized are geared towards the application of a continuum damage mechanics-based composite constitutive model available within LS-DYNA. The developed model can be applied to conduct impact simulations of structures composed of triaxially braided composites. The advantage of this technology is that it facilitates the analysis of the deformation and damage response of a triaxially braided polymer matrix composite within the environment of a transient dynamic finite-element code such as LS-DYNA in a manner which accounts for the local physical mechanisms but is still computationally efficient. This methodology is tightly coupled to experimental tests on the braided composite, which ensures that the material properties have physical significance. Aerospace or automotive companies interested in using triaxially braided composites in their structures, particularly for impact or crash applications, would find the technology useful. By the development of improved design tools, the amount of very expensive impact testing that will need to be performed can be significantly reduced.

Goldberg, Robert K.↗

NASA NTRS1993

Probabilistic assessment of composite structures

A general purpose methodology for integrated probabilistic assessment of composite structures is demonstrated using aircraft fuselage type structures with rectangular cutouts. The computational simulation took into account buckling loads, vibration frequencies, global displacements, and local stresses. The procedure was embedded into the computer code IPACS (Integrated Probabilistic Assessment of Composite Structures) that calculates the simulated scatter, the sensitivity of the composite structural behavior to all the primitive variables that affect the structural behavior. The probabilistic assessment for the composite structure with rectangular cutouts indicates that the uncertainty in the longitudinal ply stress is mainly due to uncertainty in the laminate thickness.

Shiao, Michael C.↗

DOE OSTI2026

From molecular to macroscopic: predicting liquid–liquid phase equilibria and small-angle scattering of mixtures of organic liquids from atomistic simulation using Kirkwood–Buff theory

Macroscopic phase equilibria between solutions define the functionality of many biological and industrial processes, yet they are challenging to predict due to the inherent complexity of liquids containing large molecules. This work introduces an approach for the purely predictive calculation of such phase equilibria in temperature-composition space from molecular dynamics (MD) simulations at one temperature in the single-phase region. We use an approach developed previously to obtain the entropic and enthalpic contributions to the free energy of mixing from the atomic-scale information given by MD simulations via Kirkwood–Buff theory. This allows us to accurately estimate the free energy of mixing as a function of temperature, and thus obtain liquid–liquid phase equilibria, including liquid–liquid critical points, associated binodal and spinodal lines, and composition fluctuations across a region of temperature and composition. Results for binary malonamide–alkane systems are validated by comparison to a direct experimental probe of the fluctuations: the small angle X-ray scattering intensity near zero wavenumber. The MDKB → Phase method demonstrated here provides a significant improvement in predicting liquid–liquid equilibria and free energy as a function of temperature for our systems of interest compared to conventional thermodynamic models. The accurate performance of this purely predictive approach lies in its preservation of atomistic details when determining thermodynamic properties. Furthermore, its inherent extensibility to multi-component systems will likely make the MDKB → Phase approach a valuable general tool for connecting molecular interactions to macroscopic phase equilibria and for the computational screening of materials for targeted thermodynamic behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2016

Analysis and Characterization of Damage Utilizing an Orthotropic Generalized Composite Material Model Suitable for Use in Impact Problems

The need for accurate material models to simulate the deformation, damage and failure of polymer matrix composites under impact conditions is becoming critical as these materials are gaining increased usage in the aerospace and automotive communities. In order to address a series of issues identified by the aerospace community as being desirable to include in a next generation composite impact model, an orthotropic, macroscopic constitutive model incorporating both plasticity and damage suitable for implementation within the commercial LS-DYNA computer code is being developed. The plasticity model is based on extending the Tsai-Wu composite failure model into a strain hardening-based orthotropic plasticity model with a non-associative flow rule. The evolution of the yield surface is determined based on tabulated stress-strain curves in the various normal and shear directions and is tracked using the effective plastic strain. To compute the evolution of damage, a strain equivalent semi-coupled formulation is used in which a load in one direction results in a stiffness reduction in multiple material coordinate directions. A detailed analysis is carried out to ensure that the strain equivalence assumption is appropriate for the derived plasticity and damage formulations that are employed in the current model. Procedures to develop the appropriate input curves for the damage model are presented and the process required to develop an appropriate characterization test matrix is discussed.

Impact↗

NASA NTRS2016

Analysis and Characterization of Damage Utilizing an Orthotropic Generalized Composite Material Model Suitable for Use in Impact Problems

Impact↗

DOE OSTI2017

Removal of U(VI) in the Alkaline Conditions Created by NH{sub 3} Gas - 17288

Injection of ammonia (NH{sub 3}) gas in the unsaturated zone is an innovative technology to mitigate uranium contamination in the presence of oxygenated, high-carbonate, alkaline soil, and pore water composition typical for the Hanford Site. A uranium-contaminated plume is a potential source for groundwater pollution due to migration of soluble uranium species towards the water table. This study evaluates the effect of various pore water constituents such as Ca, Al, Si and bicarbonate ions on changes in uranium concentrations in alkaline conditions, created by the injection of NH{sub 3} gas to be used to effectively mitigate uranium contamination in the vadose zone sediments. The main target in this research was the speciation modeling calculations conducted via the Geochemist Workbench (GWB) software. For this purpose, the GWB's database was updated with the most recently published U thermodynamic data on dissolution reactions and revised stability and solubility product constants. The simulations were carried out for varied pore water compositions with 5% of NH{sub 3}(g) to increase the initial pore water pH from 8.0 to 11.87. The model assumed the system is closed to the atmosphere; so, no exchange of CO{sub 2} with the atmosphere. The predicted U(VI) aqueous species and saturation indices [SI= log(IAP/Ksp)] were plotted as a function of pH values. The aqueous uranium carbonate species, UO{sub 2}(CO{sub 3}){sub 2}{sup 4-} and UO{sub 2}(CO{sub 3}){sub 2}{sup 2-}, were more abundant in the absence of Ca{sup 2+} and at a low bicarbonate concentration. In pore water compositions containing Ca{sup 2+} and HCO{sub 3}{sup -}, the major predicted aqueous species were Ca{sub 2}UO{sub 2}(CO{sub 3}){sub 3}{sup 0}, CaUO{sub 2}(CO{sub 3}){sub 2}, and UO{sub 2}(CO{sub 3}){sub 3}{sup -4}. Also, the speciation modeling predicted the formation of boltwoodite [Na,K(H{sub 3}O) UO{sub 2}(SiO{sub 4})], uranophane [Ca(UO{sub 2}){sub 2}(HSiO{sub 4}){sub 2} 5H{sub 2}O], and grimselite [NaK{sub 3}UO{sub 2}(CO{sub 3})3.H{sub 2}O] minerals. The computed saturation indices (SI) indicated saturation of boltwoodite minerals in the simulated Ca-free compositions at zero and low (0 and 2.9 mM) HCO{sub 3}{sup -} concentrations. In the presence of Ca ions, 5 mM and 10 mM, and similar HCO{sub 3}{sup -} concentrations, speciation modeling predicted the formation of uranophane. However, grimselite phase was prevailing when simulated solutions contained Ca{sup 2+} ions and higher bicarbonate concentrations of 50 mM. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2017

Parameter estimation in a thermoelastic composite problem via adjoint formulation and model reduction

Advances in nondestructive material characterization are providing a wealth of information that could be exploited to gain insight into general aspects of material performance and, in particular, discover relationships between microstructure and thermo-mechanical properties in polycrystalline and other complex composite materials. Here, in order to facilitate the integration of such measurements into existing models, as well as inform new physics-based predictions, we developed a C++/MPI computational framework for sensitivity analysis and parameter estimation. The framework utilizes a micro-mechanical modeling based on fast Fourier transforms, direct and adjoint formulations, and Markov chain Monte Carlo sampling techniques. We illustrate the characteristics of this framework and demonstrate its utility by computing the residual stresses arising from thermal expansion of an elastic composite and using data from simulated experiments. Lastly, we show that the availability of nondestructive 3-D measurements is crucial to reduce the uncertainty in predictions, emphasizing the importance of an integrated experimental/modeling/data analysis approach for improved material characterization and design.

36 MATERIALS SCIENCE↗

DOE OSTI2015

High-entropy alloys in hexagonal close-packed structure

The microstructures and properties of high-entropy alloys (HEAs) based on the face-centered cubic and body-centered cubic structures have been studied extensively in the literature, but reports on HEAs in the hexagonal close-packed (HCP) structure are very limited. Using an efficient strategy in combining phase diagram inspection, CALPHAD modeling, and ab initio molecular dynamics simulations, a variety of new compositions are suggested that may hold great potentials in forming single-phase HCP HEAs that comprise rare earth elements and transition metals, respectively. Lastly, experimental verification was carried out on CoFeReRu and CoReRuV using X-ray diffraction, scanning electron microscopy, and energy dispersion spectroscopy.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Atomistically informed stochastic multiscale model to predict the behavior of carbon nanotube-enhanced nanocomposites

A comprehensive, point-information-to-continuum-level analysis framework is presented in this paper to accurately characterize the behavior of carbon nanotube (CNT)-enhanced composite materials. Molecular dynamics (MD) simulations are performed to study sub-nanoscale interactions of the CNT with the polymeric phase of the nanocomposite. The effect of cross-linking between the epoxy resin and the hardener on the mechanical properties of the polymer is investigated; furthermore, the effect of CNT weight fraction on the probability distribution of polymer cross-linking degree is also studied through stochastic models. The stochastic distributions obtained from MD simulations provide a basis to simulate local variations in the matrix properties in the continuum model at the microscale. The inclusion of an atomistically informed elastic-plastic model at the microscale reveals a significant deviation of the mechanical properties from those obtained based on classical homogenization approaches. Microstructural variability arising from heterogeneous cross-linking degree in the polymer phase and variations in fiber geometry and spacing is also found to cause deviations in the mechanical response when compared to the assumption of a perfectly ordered fiber-matrix microstructure.

Subramanian, Nithya↗

DOE OSTI2021

Metal leaching from Lithium-ion and Nickel-metal hydride batteries and photovoltaic modules in simulated landfill leachates and municipal solid waste materials

Photovoltaic (PV) modules and batteries can either be recycled or disposed of in landfills at end-of-life (EoL). This work focuses on disposal since the benefit of recycling PV modules and batteries is well established. This study characterizes the potential toxicity due to metals leaching from selected PV modules and batteries through both the Toxicity Characteristic Leaching Procedure (TCLP) and in-house batch leaching protocols to probe the impact on metallic ion mobility as a function of the different types of e-waste entering the waste stream, the magnitude of device damage when placed into the waste stream, and the simulated municipal solid waste (SMSW) composition. Our results showed that one PV module and three battery types in this study should be classified as hazardous waste within the U.S. However, for some of the other e-wastes, metals of concern including Cr, Cu, Hg, Ni, Pb, and Zn leached during the batch tests but not in the TCLP regulatory method. For most of the waste types, the amounts of metals that leached in the TCLP test and batch tests were much lower than the total extractable amounts, demonstrating the potential for additional unaccounted for amounts of metals to leach. Our results demonstrate that the TCLP regulatory method might fail at predicting potential leaching and at capturing the complexity of e-waste leaching in landfill conditions. It confirms that additional work is needed urgently to develop appropriate EoL procedures for MSW with PV and battery e-waste.

42 ENGINEERING↗

DOE OSTI2020

Modeling and simulation of oxygen transport in high burnup LWR fuel

We have developed a formulation for oxygen transport in uranium dioxide nuclear fuel that accounts for the effects of irradiation. The overall simulation combines the evolving isotopic composition, thermochemistry, and oxygen transport in irradiated fuel. The driving forces for oxygen transport are computed from local thermodynamic equilibrium calculations and account for the effects of temperature gradients and composition, including fission products. The proposed method provides a mechanism for including complex thermodynamic models of nuclear fuel in modeling of mass redistribution, and alleviates difficulties associated with the common thermodiffusion formulation. Here, the transport model has been implemented within the nuclear fuel performance code BISON utilizing the thermochemistry code Thermochimica, with burnup calculations provided by the ORIGEN isotopic transmutation code.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Computationally Accelerated Discovery of High Entropy Pyrochlore Oxides

High entropy ceramics provide enhanced flexibility for tailoring a wide range of physical properties, emerging from the diverse chemical and configurational degrees of freedom. Expanding upon the endeavors of recently synthesized high entropy ceramics in rock salt, fluorite, spinel, and perovskite structures, we explore the relative feasibility of formation of high entropy pyrochlore oxides, A 2 B 2 O 7 , with multication occupancy of the B-site, estimated from first-principles-based thermodynamic descriptors. Subsequently, we used Monte Carlo simulations to estimate the phase composition, oxygen vacancy concentration, and local ionic segregation as a function of temperature and oxygen partial pressure. In synergy with the theoretical calculations, we have investigated the synthesis of several multicomponent oxides with a pyrochlore composition, related to our computational investigations, resulting in four phase pure and one 97.4% pure high entropy pyrochlore oxides. Ultimately, our approach allows us to evaluate potential impurity phases, ionic disorder, and oxygen vacancy concentration in response to the experimental variables, thereby making realistic predictions that can direct and accelerate experimental synthesis of novel multicomponent ceramics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Atomic-Level Features for Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations

The high computational cost of evaluating atomic interactions recently motivated the development of computationally inexpensive kinetic models, which can be parametrized from MD simulations of complex chemistry of thousands of species or other processes and accelerate the prediction of the chemical evolution by up to four order of magnitude. Such models go beyond the commonly employed potential energy surface fitting methods in that they are aimed purely at describing kinetic effects. So far, such kinetic models utilize molecular descriptions of reactions and have been constrained to only reproduce molecules previously observed in MD simulations. Therefore, these descriptions fail to predict the reactivity of unobserved molecules, for example in the case of large molecules or solids. In this work, we propose a new approach for the extraction of reaction mechanisms and reaction rates from MD simulations, namely the use of atomic-level features. Using the complex chemical network of hydrocarbon pyrolysis as example, it is demonstrated that kinetic models built using atomic features are able to explore chemical reaction pathways never observed in the MD simulations used to parametrize them, a critical feature to describe rare events. Atomic-level features are shown to construct reaction mechanisms and estimate reaction rates of unknown molecular species from elementary atomic events. Through comparisons of the model ability to extrapolate to longer simulation timescales and different chemical compositions than the ones used for parameterization, it is demonstrated that kinetic models employing atomic features retain the same level of accuracy and transferability as the use of features based on molecular species, while being more compact and parametrized with less data. We also find that atomic features can better describe the formation of large molecules enabling the simultaneous description of small molecules and condensed phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

The June 2012 North American Derecho: A Testbed for Evaluating Regional and Global Climate Modeling Systems at Cloud‐Resolving Scales

Abstract In this paper, we introduce a testbed for evaluating and comparing climate modeling systems at cloud resolving scales using hindcasts of the June 2012 North American derecho. To demonstrate its utility for model intercomparison, the testbed is applied to two models: the regionally‐refined Simple Cloud‐Resolving E3SM Atmosphere Model (SCREAM) at 6.5, 3.25 and 1.625 km grid spacing and the Weather Research and Forecasting (WRF) model with 3.2 and 1.6 km grid spacing. We find the simulation results to be highly sensitive to the initial conditions (ICs), initialization time, and model configurations, with ICs from the Rapid Refresh producing the best simulation. Significant improvement is identified in both models as horizontal grid spacing is refined. While a propagation delay of approximately 2 hr is found in both models, SCREAM at 1.625 km simulates the observed bow echo structure of the derecho well and predicts strong surface gusts that exceed 30 m/s. In comparison, WRF has difficulty producing surface wind over 25 m/s, with wind gusts in WRF 42%–46% lower than in SCREAM. However, WRF has a lower bias in simulating cloud top temperature and extent, but overestimates precipitation intensity. Both models reproduce the observed outgoing longwave radiation spatial patterns well (Pearson correlation >0.88), but, compared with NEXRAD observations, simulate generally larger areas of composite radar reflectivity >40 dBZ and underestimate the precipitating area by ∼47%.

2012 North American derecho↗

DOE OSTI2024

Characterizing Ice Nucleating Particles Over the Southern Ocean Using Simultaneous Aircraft and Ship Observations

Abstract Supercooled liquid clouds are ubiquitous over the Southern Ocean (SO), even to temperatures below −20°C, and comprise a large fraction of the marine boundary layer (MBL) clouds. Earth system models and reanalysis products have struggled to reproduce the observed cloud phase distribution and occurrence of cloud ice in the region. Recent simulations found the microphysical representation of ice nucleation and growth has a large impact on these properties, however, measurements of SO ice nucleating particles (INPs) to validate simulations are sparse. This study presents measurements of INPs from simultaneous aircraft and ship campaigns conducted over the SO in austral summer 2018, which include the first in situ observations in and above cloud in the region. Our results confirm recent observations that INP concentrations are uniformly lower than measurements made in the late 1960s. While INP concentrations below and above cloud are similar, higher ice nucleation efficiency above cloud supports model simulations that the dominant INP composition varies with height. Model parameterizations based solely on aerosol properties capture the mean relationship between INP concentration and temperature but not the observed variability, which is likely related to the only modest correlations observed between INPs and environmental or aerosol metrics. Including wind speed in addition to activation temperature in a marine INP parameterization reduces bias but does not explain the large range of observed INP concentrations. Direct and indirect inference of marine INP size suggests MBL INPs, at least during Austral summer, are dominated by particles with diameters smaller than 500 nm.

Meteorology & Atmospheric Sciences↗

DOE OSTI2015

A molecular view of the role of chirality in charge-driven polypeptide complexation

Polyelectrolyte molecules of opposite charge are known to form stable complexes in solution. Depending on the system conditions, such complexes can be solid or liquid. The latter are known as complex coacervates, and they appear as a second liquid phase in equilibrium with a polymer-dilute aqueous phase. This work considers the complexation between poly(glutamic acid) and poly(lysine), which is of particular interest because it enables examination of the role of chirality in ionic complexation, without changes to the overall chemical composition. Systematic atomic-level simulations are carried out for chains of poly(glutamic acid) and poly(lysine) with varying combinations of chirality along the backbone. Achiral chains form unstructured complexes. In contrast, homochiral chains lead to formation of stable beta-sheets between molecules of opposite charge, and experiments indicate that beta-sheet formation is correlated with the formation of solid precipitates. Changes in chirality along the peptide backbone are found to cause "kinks" in the beta-sheets. These are energetically unfavorable and result in irregular structures that are more difficult to pack together. Taken together, these results provide new insights that may be of use for the development of simple yet strong bioinspired materials consisting of beta-rich domains and amorphous regions.

Hoffmann, K. Q.↗