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DOE OSTI2014

CFD Simulations of a Regenerative Process for Carbon Dioxide Capture in Advanced Gasification Based Power Systems

This project describes the work carried out to prepare a highly reactive and mechanically strong MgO based sorbents and to develop a Population Balance Equations (PBE) approach to describe the evolution of the particle porosity distribution that is linked with Computational Fluid Dynamics (CFD) to perform simulations of the CO2 capture and sorbent regeneration. A large number of MgO-based regenerable sorbents were prepared using low cost and abundant dolomite as the base material. Among various preparation parameters investigated the potassium/magnesium (K/Mg) ratio was identified as the key variable affecting the reactivity and CO2 capacity of the sorbent. The optimum K/Mg ratio is about 0.15. The sorbent formulation HD52-P2 was identified as the “best” sorbent formulation and a large batch (one kg) of the sorbent was prepared for the detailed study. The results of parametric study indicate the optimum carbonation and regeneration temperatures are 360° and 500°C, respectively. The results also indicate that steam has a beneficial effect on the rate of carbonation and regeneration of the sorbent and that the reactivity and capacity of the sorbent decreases in the cycling process (sorbent deactivation). The results indicate that to achieve a high CO2 removal efficiency, the bed of sorbent should be operated at a temperature range of 370-410°C which also favors production of hydrogen through the WGS reaction. To describe the carbonation reaction kinetics of the MgO, the Variable Diffusivity shrinking core Model (VDM) was developed in this project, which was shown to accurately fit the experimental data. An important advantage of this model is that the changes in the sorbent conversion with time can be expressed in an explicit manner, which will significantly reduce the CFD computation time. A Computational Fluid Dynamic/Population Balance Equations (CFD/PBE) model was developed that accounts for the particle (sorbent) porosity distribution and a new version of the method of moments, called Finite size domain Complete set of trial functions Method Of Moments (FCMOM) was used to solve the population balance equations. The PBE model was implemented in a commercial CFD code, Ansys Fluent 13.0. The code was used to test the model in some simple cases and the results were verified against available analytical solution in the literature. Furthermore, the code was used to simulate CO2 capture in a packed-bed and the results were in excellent agreement with the experimental data obtained in the packed bed. The National Energy Laboratory (NETL) Carbon Capture Unit (C2U) design was used in simulate of the hydrodynamics of the cold flow gas/solid system (Clark et al.58). The results indicate that the pressure drop predicted by the model is in good agreement with the experimental data. Furthermore, the model was shown to be able to predict chugging behavior, which was observed during the experiment. The model was used as a base-case for simulations of reactive flow at elevated pressure and temperatures. The results indicate that by controlling the solid circulation rate, up to 70% CO2 removal can be achieved and that the solid hold up in the riser is one of the main factors controlling the extent of CO2 removal. The CFD/PBE simulation model indicates that by using a simulated syngas with a composition of 20% CO2, 20% H2O, 30% CO, and 30% H2, the composition (wet basis) in the reactor outlet corresponded to about 60% CO2 capture with and exit gas containing 65% H2. A preliminary base-case-design was developed for a regenerative MgO-based pre-combustion carbon capture process for a 500 MW IGCC power plant. To minimize the external energy requirement, an extensive heat integration network was developed in Aspen/HYSYS® to produce the steam required in the regenerator and heat integration. In this process, liquid CO2 produced at 50 atm can easily be pumped and sequestered or stored. The preliminary economic analyses indicate that the estimated cost of carbon v capture is in the range of $31-$44/ton, suggesting that a regenerative MgO-Based process can be a viable option for pre-combustion carbon dioxide capture in advanced gasification based power systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2018

Defense Waste Processing Facility (DWPF) Glycolate Mitigation: Scoping Test Results

A series of initial reactions were performed at SRNL with the goal of arriving at a general understanding of the conditions required to destroy glycolate. A simulant solution representing a composite of the Recycle Condensate Tank (RCT), the Slurry Mix Evaporator Condensate Tank (SMECT), and/or the Off-Gas Condensate Tank (OGCT) was prepared. Two oxidizers were used, hydrogen peroxide and sodium permanganate. Ten tests and a control reaction were performed. The temperature was not controlled, but remained in the range of 18-21 °C. The initial glycolate concentrations were nominally either 250 or 2000 ppm. The test volume was 500 mL and stirring was provided by a magnetic stirrer.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2019

Thermal Analysis of Simulated Nitrate Salt and sWheat Scoop ® Mixtures

The Department of Energy (DOE) Environmental Management Los Alamos Field Office (EM-LA) is examining options for managing its transuranic (TRU) waste currently in interim storage at the Waste Control Specialists LLC (WCS) facility located near Andrews, Texas. As part of this examination, a Draft Engineering Evaluation and Initial Feasibility Study, collectively referred to as the Feasibility Study, is being implemented to investigate the feasibility of different options and methodologies for preparing the waste for transport and disposal at the Waste Isolation Pilot Plant (WIPP). To support the needs identified in the Feasibility Study, the Savannah River National Laboratory (SRNL) has been requested to pursue the characterization and assess the classification of inappropriately treated Remediated Nitrate Salt (RNS) wastes generated at the Los Alamos National Laboratory (LANL). Previous results from experimentation conducted at SRNL showed that both reaction time and water content had an observable effect on the exothermicity of a remediated waste surrogate under conditions mimicking the SW-846 Method 1050 test for spontaneous combustion. To further elucidate parameters that may contribute to the propensity for spontaneous combustion, SRNL designed and performed additional benchscale testing on simulated wastes targeting the compositions of six remediated drums of similar material previously sampled and characterized at LANL. Differential scanning calorimetry analysis displayed a general decrease in reactivity with increasing age and triethanolamine addition. Review of heat generation data versus analyzed compositions indicate that regardless of salt composition, water content, or age, no substantial combustion was witnessed for any mixture tested that contained at least 50 wt% of organic material.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Tailored Fiber Placement for Complex Preforms

Tailored Fiber Placement (TFP) offers a novel approach to optimize fiber architecture for the fabrication of complex, structural parts not traditionally suitable for advanced composites. This technology not only offers new routes for weight reduction via metal substitution, it also offers cost reduction through minimization of material scrap and reduced labor. This reduction in component weight leads to increased fuel efficiency, and reduced production energy consumption, thereby, helping to achieve the stated IACMI technical goals. This technology leverages centuries of manufacturing development in support of the textile and embroidery industry. One major drawback to this technology is the lack of commercial or non- proprietary structural performance data and robust analytical tools used to optimize fiber architecture and predict performance. This project was structured to utilize common sub-element features to validate analytical performance tools, generate performance data, and gather cost and performance data on components of interest. This project was designed to give industry sponsors the confidence and ability to take full advantage of TFP to fabricate primary, highly loaded structure and integrate features such as metallic fasteners. The project focused principally on the use of high strength carbon fiber, such as T700, and the use of aerospace epoxy resin matrix to primarily support development of new composite applications in vehicle, aerospace, and industrial markets. This project applied previously developed analytical tools to predict the performance of TFP produced parts. This work focused on developing the pipeline to characterize material in order to accurately predict component performance when modifying the TFP print paths and stitch density. This focused on experimental characterization via standardized ASTM testing, alongside experimental testing of more representative service components by testing curved beam strength, beam shear performance, a large scale TFP lug, and ultimately designing a fully TFP clip bracket that reduced weight and cost compared to a traditional metallic component. The new knowledge gained from this program included: 1) development and demonstration of novel analytical tools applied to analysis of TFP preforms; 2) development and demonstration of a building block approach using coupons and sub-elements to optimize the design of a more complex component; 3) demonstration that optimized fiber orientation using TFP can exceed performance of conventional textile composite materials and can open new applications currently limited to metallic components; 4) Demonstration of performance and cost benefits of the TFP process as compared to metallic and conventional textile composites. Recommendations for follow-on work include development of design allowables to assess the impact of high temperature/moisture exposure or saturation during loading, tracking the impact of stitching needle wear on the performance of parts and ability to stitch thicker preforms, using TFP preforms as local reinforcement at areas of bearing or complex loading, and topology optimization of components by tow steering. The expertise developed during the course of this project can be leveraged to provide commercial engineering design and fabrication services using TFP. UDRI is in the process of formalizing their partnership with Spintech, who will serve as the commercialization partner for this technology and provide molding services and deliver finished components to the end user. UDRI will continue to produce the preforms until the economics allow Spintech to procure its own TFP equipment or lease UDRI equipment, at which point UDRI will step away from manufacture and serve as the engineering and design lead on product development.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Molecular Dynamics Investigation of Lipid-Specific Interactions with a Fusion Peptide

The HIV-1 fusion peptide, which is a short hydrophobic peptide from the gp41 coat glycoprotein that participates in the infection of a cell, interacts with model lipid bilayer membranes in a concentration-dependent manner. The interaction of the peptide with the bilayer also strongly depends on the lipid composition. Here, molecular dynamics simulations were performed to investigate lipid-specific interactions that arise shortly after the binding of a less-fusogenic variant of the HIV-1 fusion peptide to a lipid bilayer composed of a mixture of dimyristoyl phosphatidylcholine and dimyristoyl phosphatidylglycerol. The impact of peptide concentration was also studied. An improved understanding was gained of the lipid-specific interactions experienced by the FP. New insight was also gained into how the peptide concentration changes these interactions.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

Frontier fields: Subaru weak-lensing analysis of the merging galaxy cluster A2744

We present a weak-lensing analysis of the merging Frontier Fields (FF) cluster Abell 2744 using new Subaru/Suprime-Cam imaging. The wide-field lensing mass distribution reveals this cluster is comprised of four distinct substructures. Simultaneously modeling the two-dimensional reduced shear field using a combination of a Navarro–Frenk–White (NFW) model for the main core and truncated NFW models for the subhalos, we determine their masses and locations. The total mass of the system is constrained as M{sub 200c}=(2.06±0.42)×10{sup 15} M{sub ⊙}. The most massive clump is the southern component with M{sub 200c}=(7.7±3.4)×10{sup 14} M{sub ⊙}, followed by the western substructure (M{sub 200c}=(4.5±2.0)×10{sup 14} M{sub ⊙}) and two smaller substructures to the northeast (M{sub 200c}=(2.8±1.6)×10{sup 14} M{sub ⊙}) and northwest (M{sub 200c}=(1.9±1.2)×10{sup 14} M{sub ⊙}). The presence of the four substructures supports the picture of multiple mergers. Using a composite of hydrodynamical binary simulations we explain this complicated system without the need for a “slingshot” effect to produce the northwest X-ray interloper, as previously proposed. The locations of the substructures appear to be offset from both the gas (87{sub −28}{sup +34} arcsec, 90% CL) and the galaxies (72{sub −53}{sup +34} arcsec, 90% CL) in the case of the northwestern and western subhalos. To confirm or refute these findings, high resolution space-based observations extending beyond the current FF limited coverage to the west and northwestern area are essential.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

The Role of Dredge-up in Double White Dwarf Mergers

We present the results of an investigation of the dredge-up and mixing during the merger of two white dwarfs (WDs) with different chemical compositions by conducting hydrodynamic simulations of binary mergers for three representative mass ratios. In all the simulations, the total mass of the two WDs is $\lesssim$1.0 M ⊙ . Mergers involving a CO and a He WD have been suggested as a possible formation channel for R Coronae Borealis (RCB)–type stars, and we are interested in testing if such mergers lead to conditions and outcomes in agreement with observations. Even if the conditions during the merger and subsequent nucleosynthesis favor the production of 18 O, the merger must avoid dredging up large amounts of 16 O, or else it will be difficult to produce sufficient 18 O to explain the oxygen ratio observed to be of order unity. Here, we performed a total of nine simulations using two different grid-based hydrodynamics codes using fixed and adaptive meshes and one smooth particle hydrodynamics (SPH) code. We find that in most of the simulations, >10 -2 M ⊙ of 16 O is indeed dredged up during the merger. However, in SPH simulations where the accretor is a hybrid He/CO WD with a ~0.1 M ⊙ layer of helium on top, we find that no 16 O is being dredged up, while in the q = 0.8 simulation <10 -4 M ⊙ of 16 O has been brought up, making a WD binary consisting of a hybrid CO/He WD and a companion He WD an excellent candidate for the progenitor of RCB stars.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Integrating Risk in Humanoid Robot Control for Applications in the Nuclear Industry - 18230

This paper discuss the integration of risk into a robot control framework for decommissioning applications in the nuclear industry. Our overall objective is to allow the robot to evaluate a risk associated with several methods of completing the same task by combining a set of action sequences. If the environment is known and in the absence of sensing errors each set of actions would successfully complete the task. In this paper, instead of attempting to model the errors associated with each sensing system in order to compute an exact solution, a set of solutions are obtained along with a prescribed risk index. The risk associated with each set of actions can then be compared to possible payoffs or rewards, for instance task completion time or power consumption. This information is then sent to a high level decision planner, for instance a human teleoperator, who can then make a more informed decision regarding the robots actions. In order to illustrate the concept, we introduce three specific risk measures, namely, the collision risk and the risk of toppling and failure risk associated with grasping an object. We demonstrate the results from this foundational study of risk-aware compositional robot autonomy in simulation using NASA's Valkyrie humanoid robot, and the grasping simulator HAPTIX. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

Hydrogen Recombiner Catalyst Evaluations for Waste Storage

Radiolysis of water in nuclear waste storage generates hydrogen gas that can accumulate within sludge style waste and be rapidly released during agitation events, creating a significant flammability hazard. Engineering controls are therefore required to limit hydrogen concentrations during both quiescent storage and transient disturbances. Catalytic recombination of hydrogen in waste storage offgas is a proven mitigation strategy, maintaining hydrogen levels below flammability limits and managing sudden concentration spikes. Conventional recombiners rely on platinum and/or palladium catalysts, with development efforts focused on extending service life, increasing active surface area, and ensuring safe deployment in radioactive environments. Savannah River National Laboratory (SRNL) is evaluating a newly developed hydrogen recombiner catalyst from Canadian Nuclear Laboratories as a cost-effective and durable alternative for nuclear waste applications. Testing was conducted in SRNL’s Shielded Cells facility, which enables reduced-scale experimental modeling under radiation fields and near-use-case conditions relevant to radioactive waste storage. Catalyst performance was evaluated using a custom offgas characterization system designed for near-zero flow conditions. The experimental apparatus consisted of a gas-tight 2.7 L PTFE vessel equipped with temperature monitoring, gas flow controls, and a variable-speed mixer to simulate sludge agitation. Offgas composition was monitored using a dedicated gas chromatograph with argon carrier gas and a krypton internal standard. Measurements were obtained for an empty vessel, the vessel containing a well characterized radioactive tank waste sample, and the same configuration with the candidate catalyst installed. Results demonstrate that the new catalyst effectively reduced hydrogen concentrations in the offgas within the constraints of the experimental design. In addition to confirming catalytic activity, the testing provided valuable insights into experimental optimization and considerations for future performance evaluations. These findings support the potential scalability of the technology and highlight its applicability to broader nuclear waste management operations, offering improved safety and reduced operational costs through enhanced catalyst durability and lower replacement frequency.

Tener, Zachary P. [Savannah River National Laborat↗

DOE OSTI2020

Improved Performance of Cu(InGa)(SeS) 2 PV Modules Using the Reaction of Metal Precursors. Final Report

This project “Improved Performance of Cu(InGa)(SeS) 2 PV Modules using the Reaction of Metal Precursors” was a partnership led by the Institute of Energy Conversion (IEC) at the University of Delaware with Columbia University and the Molecular Foundry at the Lawrence Berkeley National Laboratory. The aim was to develop pathways to improve Cu(InGa)(SeS) 2 (CIGSS) thin film photovoltaic modules using processes compatible with low manufacturing cost. The CIGSS approach investigated was a two-step process including deposition of metal precursor films following by reaction in hydride gases utilizing IEC’s novel reactor. The process was similar to that under commercial development by the project’s industry partner Stion. When Stion went out of business mid-project the focus changed to a rapid thermal process considered more commercially viable. Approaches to improve the performance of solar cells using the reacted films focused on two material innovations. First, the overall Ga content was increased to increase the operating voltage, which is desirable for scale-up to commercial modules. Second, the processing and performance advantages arising from Ag alloying were investigated. Advanced characterization guided process and material development including control of relative composition gradients. Research on the formation of Cu-Ga-In metal precursors utilized sputtering deposition which is normally used in commercial applications. The work resulted in processes for deposition of precursor stacks with increased relative Ga content and effects of deposition parameters on morphology and phase composition were established. It was shown that the metal precursor films have comparable phase composition and morphology so subsequent reaction follows from the same starting point. The addition of Ag to the metal precursors gave more uniform morphology and improved adhesion of reacted films which enable higher reaction temperature for faster processing. A novel outcome was the discovery of a previously undocumented material phase in sputter-deposited and evaporated Ag-Cu-In-Ga thin films. Hydride gas reaction processes including time-temperature-concentration profiles were developed for different precursor compositions. This enables control of composition profiles to engineer through-film gradients for solar cell optimization with characterization and simulations used to correlate measured film composition profiles to measurements of devices. In particular, the gradient of sulfur at the front of the CIGSS film was found to be critical. The simulations guided process development leading to improved reproducibility of devices improved performance with higher Ga content and higher voltage. With Ag-alloyed precursors, the reaction pathways leading were determined. A significant finding was that Ag-alloying increases the reaction rate to completely convert precursor films to the final chalcopyrite which could enable reduced reaction time to benefit manufacturability. To maintain potential commercial viability, the process under investigation was refocused to a rapid thermal process that could potentially be incorporated into an in-line process for manufacturing. Precursors with different composition were capped with an extra selenium layer and reacted in hydrogen sulfide 5-15 minutes, compared to typically 2 hours in the previous multi-step batch process. Critical RTP parameters were identified to control the reaction. Further optimization would be needed for high efficiency solar cells but pathways to high quality devices with further optimization and improved heating uniformity were developed. The project also developed new optoelectronic characterization approaches with a focus on development and application of spatial- and time-resolved photoluminescence and a custom mapping photoluminescence microscope built. It was shown how critical electronic transport properties strongly depend on the chemical composition of the material and that a wide range of samples show inhomogeneity on a length scale larger than the grains in the films. Additionally, two-photon excitation capability was developed to distinguish bulk vs surface losses. The project advances the state-of-the -art for precursor reaction processes in several ways that could impact manufacturing. This includes validation of approaches to increase voltage and establishment of model-guided control to form optimal composition profiles. The application of process control approaches with knowledge of phase formation and reaction pathways can be critically valuable in designing a large-scale process.

14 SOLAR ENERGY↗

DOE OSTI2017

On the kinetics of transgranular particle embrittlement during simulated carburizing in steel containing grain-refining additions of aluminum and niobium plus aluminum

Here, the kinetics of toughness degradation resulting from transgranular particle embrittlement are evaluated as a function of composition and processing history for simulated carburizing operations in air-melt steel containing grain-refining additions of aluminum and aluminum plus niobium. The kinetics of particle embrittlement are inherently linked to the ripening of AlN precipitates after extended austenitization in steel containing carbon contents representative of both the case and core of a carburized component. Embrittlement in steel containing AlN occurs with an activation energy similar to the value for aluminum diffusion in austenite, although an AlN volume fraction effect on the embrittlement kinetics is manifested as decreases in activation energy with decreases in the [Al]/[N] ratio of steel. In contrast, the presence of niobium substantially retards the kinetics of particle embrittlement in steel containing 120–200 ppm N. Observations of AlN precipitates coated with Nb(C,N) indicate that the decreases in embrittlement kinetics are related to a reduction in the potential for AlN ripening during austenitization.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Effects of Zn and Ca on the deformation texture evolution of Mg–Zn–Ca alloys at elevated temperatures

This work utilized crystal plasticity simulations and experimental thermo-mechanical processing to examine how Zn and Ca content affects texture evolution in Mg–Zn–Ca alloys during simulated hot rolling. Four different compositions were studied: unalloyed Mg and three Mg alloys of ZX0p50 (Mg- 0.5 wt% Zn- 0.1 wt% Ca), ZX30 (Mg-3 wt% Zn- 0.1 wt% Ca), and ZX31 (Mg-3 wt% Zn- 0.3 wt% Ca). Multi-pass Gleeble experiments simulated hot rolling using plane strain conditions. Unalloyed Mg developed a strong basal texture, while the addition of Zn and Ca significantly weakened the texture in ZX30 and ZX31; this reduction was not seen in ZX0p50. Notably, ZX31 exhibited a split basal texture aligned with the rolling direction. Crystal plasticity simulations revealed that the weaker basal texture in ZX30 and ZX31 resulted from reduced activation of basal and twinning modes compared to unalloyed Mg and Zx0p50. Increased Zn and Ca content raised the ratios of basal to pyramidal critical resolved sheer stress (CRSS) and twin to pyramidal CRSS, enhancing pyramidal slip activity and weakening the basal texture. Extension twinning played a critical role in texture development during the first deformation pass. In unalloyed Mg and ZX0p50, twinning led to a strong basal texture, while ZX30 and ZX31 had weak basal textures that increased only slightly with further deformation. The split basal poles simulated in ZX31 were consistent with the experimental findings, highlighting the interplay between alloy composition and texture evolution.

Crystal plasticity finite element↗

DOE OSTI2015

Phase transitions of macromolecular microsphere composite hydrogels based on the stochastic Cahn–Hilliard equation

We use the stochastic Cahn–Hilliard equation to simulate the phase transitions of the macromolecular microsphere composite (MMC) hydrogels under a random disturbance. Based on the Flory–Huggins lattice model and the Boltzmann entropy theorem, we develop a reticular free energy suit for the network structure of MMC hydrogels. Taking the random factor into account, with the time-dependent Ginzburg-Landau (TDGL) mesoscopic simulation method, we set up a stochastic Cahn–Hilliard equation, designated herein as the MMC-TDGL equation. The stochastic term in the equation is constructed appropriately to satisfy the fluctuation-dissipation theorem and is discretized on a spatial grid for the simulation. A semi-implicit difference scheme is adopted to numerically solve the MMC-TDGL equation. Some numerical experiments are performed with different parameters. The results are consistent with the physical phenomenon, which verifies the good simulation of the stochastic term.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Fabrication and thermophysical property characterization of UN/U 3 Si 2 composite fuel forms

High uranium density composite fuels composed of UN and U 3 Si 2 have been fabricated using a liquid phase sintering route at temperatures between 1873 K and 1973 K and spanning compositions of 10 vol% to 40 vol% U 3 Si 2 . Microstructural analysis and phase characterization revealed the formation of an U-Si-N phase of unknown structure. Microcracking was observed in the U-Si portion of the composite microstructure that likely originates from the mismatched coefficient of thermal expansion between the UN and U 3 Si 2 leading to stresses on heating and cooling of the composite. Thermal expansion coefficient, thermal diffusivity, and thermal conductivity were characterized for each of the compositions as a function of temperature to 1673 K. Hysteresis is observed in the thermal diffusivity for the 20 vol% through 40 vol% specimens between room temperature and 1273 K, which is attributed to the microcracking in the U-Si phase. Thermal conductivity of the composites was modeled using the MOOSE framework based on the collected microstructure data. In conclusion, the impact of irradiation on thermal conductivity was also simulated for this class of composite materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2017

Nanoscale Structure–Property Relationships of Polyacrylonitrile/CNT Composites as a Function of Polymer Crystallinity and CNT Diameter

Polyacrylonitrile (PAN)/carbon nanotube (CNT) composites are used as precursors for ultrastrong and lightweight carbon fibers. However, insights into the structure at the nanoscale and the relationships to mechanical and thermal properties have remained difficult to obtain. In this study, molecular dynamics simulation with accurate potentials and available experimental data were used to describe the influence of different degrees of PAN preorientation and CNT diameter on the atomic-scale structure and properties of the composites. The inclusion of CNTs in the polymer matrix is favored for an intermediate degree of PAN orientation and small CNT diameter whereas high PAN crystallinity and larger CNT diameter disfavor CNT inclusion. The glass transition at the CNT/PAN interface involves the release of rotational degrees of freedom of the polymer backbone and increased mobility of the protruding nitrile side groups in contact with the carbon nanotubes. The glass-transition temperature of the composite increases in correlation with the amount of CNT/polymer interfacial area per unit volume, i.e., in the presence of CNTs, for higher CNT volume fraction, and inversely with CNT diameter. The increase in glass-transition temperature upon CNT addition is larger for PAN of lower crystallinity than for PAN of higher crystallinity. Interfacial shear strengths of the composites are higher for CNTs of smaller diameter and for PAN with preorientation, in correlation with more favorable CNT inclusion energies. The lowest interfacial shear strength was observed in amorphous PAN for the same CNT diameter. PAN with ~75% crystallinity exhibited hexagonal patterns of nitrile groups near and far from the CNT interface which could influence carbonization into regular graphitic structures. The results illustrate the feasibility of near-quantitative insights into macroscale properties of polymer/CNT composites from simulations of nanometer-scale composite domains. Guidance is most effective when key assumptions in experiment and simulation are closely aligned, such as exfoliation versus bundling of CNTs, size, type, potential defects of CNTs, and precise measures for polymer crystallinity.

Materials Science↗

DOE OSTI2018

Modeling of Cd adsorption to goethite-bacteria composites

The accurate modeling of heavy metal adsorption in complex systems is fundamental for risk assess-ments in soils and associated environments. Bacteria-iron (hydr)oxide associations in soils and sedi-ments play a critical role in heavy metal immobilization. The reduced adsorption of heavy metals on these composites have been widely reported using the component additivity (CA) method. However, there is a lack of a mechanism model to account for these deviations. In this study, we established models for Cd adsorption on goethite-Pseudomonas putida composites at 1:1 and 5:1 mass ratios. Cadmium adsorption on the 5:1 composite was consistent with the additivity method. However, the CA method over predicted Cd adsorption by approximately 8% on the 1:1 composite at high Cd concentration. The deviation was corrected by adding the site blockage reactions between P. putida and goethite. Both CA and “CA-site masking” models for Cd adsorption onto the composites were in line with the ITC data. These results indicate that CA method in simulating Cd adsorption on bacteria-iron oxides composites is limited to low bacterial and Cd concentrations. Therefore the interfacial complexation reactions that occur between iron (hydr)oxides and bacteria should be taken into account when high concentrations of bacteria and heavy metals are present.

Qu, Chenchen↗

DOE OSTI2023

Systematic Validation of Ensemble Cloud-Process Simulations using Polarimetric Radar Observations and Simulator over the NASA Wallops Flight Facility

The BiLateral Operational Storm-Scale Observation and Modeling (BLOSSOM) project was initiated to establish a long-term supersite to improve understanding of cloud physical states and processes as well as to support satellite and climate model programs over the WFF site via a bilateral approach of storm-scale observations and process modeling. This study highlights a noble systematic validation framework of the BLOSSOM ensemble cloud-process simulations through mixed-phase, light-rain, and deep-convective precipitation cases. The framework consists of creating a domain-shifted ensemble of large-scale forcing datasets, and configuring and performing cloud-process simulations with three different bulk microphysics schemes. Validation uses NASA S-band dual-POLarimetric radar (NPOL) observations in the form of statistical composites and skill scores via a polarimetric radar simulator and newly developed CfRad Data tool (CfRAD). While the simulations capture the overall structures of the reflectivity composites, polarimetric signals are still poorly simulated, mainly due to a lack of representation of ice microphysics diversity in shapes, orientation distributions, and their complex mixtures. Despite the limitation, this new ensemble-based validation framework demonstrates that 1) no particular forcing or microphysics scheme outperforms the rest and 2) the skill scores of coarse- and fine-resolution ensemble simulations with different domain-shifted forcing and microphysics schemes are highly correlated with each other with no clear improvement. On the other hand, this suggests that coarse-resolution ensemble simulations are relevant for selecting the best meteorological forcing and microphysics scheme before conducting computationally demanding large eddy simulations (LESs) in support of aircraft and satellite instrument development as well as cloud-precipitation-convection parameterizations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Effects on image quality of a 2D antiscatter grid in x-ray digital breast tomosynthesis: Initial experience using the dual modality (x-ray and molecular) breast tomosynthesis scanner

Purpose: Radiation scattered from the breast in digital breast tomosynthesis (DBT) causes image degradation, including loss of contrast between cancerous and background tissue. Unlike in 2-dimensional (2D) mammography, an antiscatter grid cannot readily be used in DBT because changing alignment between the tube and detector during the scan would result in unacceptable loss of primary radiation. However, in the dual modality breast tomosynthesis (DMT) scanner, which combines DBT and molecular breast tomosynthesis, the tube and detector rotate around a common axis, thereby maintaining a fixed tube-detector alignment. This C-arm geometry raises the possibility of using a 2D (cellular) focused antiscatter grid. The purpose of this study is to assess change in image quality when using an antiscatter grid in the DBT portion of a DMT scan under conditions of fixed radiation dose. Methods: Two 2D focused prototype grids with 80 cm focal length were tested, one stack-laminated from copper (Cu) and one cast from a tungsten-polymer (W-poly). They were reciprocated using a motion scheme designed to maximize transmission of primary x-ray photons. Grid-in and grid-out scatter-to-primary ratios (SPRs) were measured for rectangular blocks of material simulating 30%, 50%, and 70% glandular tissue compositions. For assessment of changes in image quality through the addition of a grid, the Computerized Imaging Reference Systems, Inc., phantom Model 011A containing a set of 1 cm thick blocks simulating a range of glandular/adipose ratios from 0/100 to 100/0 was used. To simulate 6.5 and 8.5 cm thick compressed breasts, 1 cm thick slices of PMMA were added to the Model 011A phantom. DBT images were obtained with and without the grid, with exposure parameters fixed for a given compressed thickness. Signal-difference-to-noise ratios (SDNRs), contrast, and voxel value-based attenuation coefficients (μ) were measured for all blocks from reconstructed phantom images. Results: For 4, 6, and 8 cm tissue-equivalent block phantom thicknesses, the inclusion of the W-poly grid reduced the SPR by factors of 5, 6, and 5.8, respectively. For the same thicknesses, the copper grid reduced the SPR by factors of 3.9, 4.5, and 4.9. For the 011A phantom, the W-poly grid raised the SDNR of the 70/30 block from 0.8, −0.32, and −0.72 to 0.9, 0.76, and 0.062 for the 4.5, 6.5, and 8.5 cm phantoms, respectively. It raised the SDNR of the 100/0 block from 3.78, 1.95, and 1.0 to 3.79, 3.67, and 3.25 for the 4.5, 6.5, and 8.5 cm phantoms, respectively. Inclusion of the W-poly grid improved the accuracy of image-based μ values for all block compositions. However, smearing of attenuation across slices due to limited angular sampling decreases the sensitivity of voxel values to changing composition compared to theoretical μ values. Conclusions: Under conditions of fixed radiation dose to the breast, use of a 2D focused grid increased contrast, SDNR, and accuracy of estimated attenuation for mass-simulating block compositions in all phantom thicknesses tested, with the degree of improvement depending upon material composition. A 2D antiscatter grid can be usefully incorporated in DBT systems that employ fully isocentric tube-detector rotation.

60 APPLIED LIFE SCIENCES↗