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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Effect of Sulfate Sequestration by Ba-Sn Composite Material on Re Retention in Low-Activity Waste Glass

Difficulty incorporating radioactive Tc-99 into glass during vitrification of low-activity waste (LAW) at the Hanford Site is a technical challenge. Previous studies suggested that the presence of sulfate salts in the melt hinder the incorporation of Re, a non-radioactive surrogate for Tc-99, into nuclear waste glass. In this study, we assessed the capability of a Ba-Sn composite to sequester sulfate during vitrification of AN-102 LAW feed and the resulting effects on Re retention in the glass. We also investigated a feed where the initial soluble sulfate source in the simulated LAW (Na2SO4) was replaced with insoluble BaSO4. The Ba-Sn composite-treated feed and BaSO4-substitute feed were compared to a control, AN-102 baseline. The feeds were prepared and then heated to temperatures from 400-1000 °C at 5 °C/min and air-quenched to room temperature. The heated samples and dried feeds were leached in deionized water. The solutions from the leach test were analyzed by Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES) to determine the amount of soluble sulfate as a function of temperature and the resulting solids were analyzed for Re retention. Although the Ba-Sn composite material successfully sequestered sulfate in the as-prepared LAW feed, heating to 400 °C resulted in most of the sulfate partitioning to a soluble salt phase. By 700°C, sulfate partitioning in the composite-treated feed was identical to the baseline feed. Throughout the entire temperature range the BaSO4-substitute feed behaved similarly to the composite-treated feed. The results of the study show that sequestering sulfate into a BaSO4 phase is ineffective for rhenium retention as the sulfate salt behavior was identical in the three feeds at =700 °C. The fraction of rhenium retained in the glass at 1000°C varied from 39.4-46.6% for the three feeds, which is shown to be an insignificant difference.

George, Jaime L.↗
DOE OSTI2018

Evaluation of Zn-rich coatings for IMC reaction control in aluminum-magnesium dissimilar welds

Highlights: • Thermodynamic and diffusion simulations have estimated the Zn conc. required to change the IMC reaction in Al-Mg dissimilar welding. • The selected coating alloy was effective in changing the Al-Mg reaction path by forming τ-(Al,Zn){sub 49}Mg{sub 32} as a substitute for β-Al{sub 3}Mg{sub 2}. • Refill™ friction stir spot welds produced with the coating alloy exhibited a thinner reaction layer and an increase in lap shear strength. - Abstract: The dissimilar welding of Al to Mg is very challenging owing to the rapid formation of an intermetallic (IMC) reaction layer at the joint interface, typically comprised of the binary phases γ-Al{sub 12}Mg{sub 17} and β-Al{sub 3}Mg{sub 2}. A potential metallurgical solution has been explored that aimed to change the reaction path by using Al-Zn alloy coatings to promote alternative IMCs with a slower growth rate. To determine the optimum composition for the coating, combined CALPHAD thermodynamic calculations and diffusion simulations were used to estimate the minimum Zn concentration (20 at.%) required to suppress the formation of the faster growing Al{sub 3}Mg{sub 2} phase. This prediction was verified by both static diffusion and Refill™ friction stir spot welding (FSSW) experiments. In each case the selected coating alloy was effective in changing the Al-Mg reaction path by forming the τ-(Al,Zn){sub 49}Mg{sub 32} phase as a substitute for β-Al{sub 3}Mg{sub 2}. However, in static heat treatments there was no reduction in the IMC reaction layer thickness due to the new phase having similar growth kinetics to the β-Al{sub 3}Mg{sub 2} phase it replaced. Nevertheless, Refill™ friction stir spot welds prepared with the new AL-Zn coating alloy exhibited a thinner reaction layer and an increase in lap shear strength. This benefit was attributed to the Zn addition reducing the joint interface liquation temperature, which resulted in a lower peak weld temperature and less IMC reaction; although an increase in local eutectic melting limited the improvement observed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Scalable thin graphene oxide membranes enabled by polydopamine gutter layer

Two-dimensional (2D) nanosheets have been widely used to fabricate thin-film composite membranes for dye desalination. However, they often need to be thick to mitigate the defects resulting from their random stacking and rough support surface. Herein, bio-adhesive polydopamine (PDA) is used as a gutter layer to prepare graphene oxide (GO)-based membranes by improving the adhesion between the GO and porous support and providing a smooth surface to form thin, highly selective layers. For example, the PDA priming reduces the GO layer thickness by 57 %, from 447 to 190 nm, while achieving similar dye desalination properties. The effect of the dopamine concentration, exposure time, and GO layer thickness on the membrane structure and desalination performance are thoroughly investigated using various techniques, such as scanning electron microscopy (SEM), x-ray photoelectron spectroscopy (XPS), and x-ray diffraction (XRD). The PDA gutter layer is also applied for hollow fiber membranes, achieving water permeance of 79 L m -2 h −1 bar−1 and rejection of ∼99 % for Direct red 80. The membranes were challenged by simulated dye/salt mixtures to elucidate the complicated effect of the compositions on the desalination performance. Furthermore, this study unveils a new avenue to improve separation performance and large-scale manufacturability of 2D material-based membranes.

Dye desalination↗
DOE OSTI2022

Anomalous size effect on yield strength enabled by compositional heterogeneity in high-entropy alloy nanoparticles

High-entropy alloys (HEAs), although often presumed to be random solid solutions, have recently been shown to display nanometer-scale variations in the arrangements of their multiple chemical elements. Here, we study the effects of this compositional heterogeneity in HEAs on their mechanical properties using in situ compression testing in the transmission electron microscope (TEM), combined with molecular dynamics simulations. We report an anomalous size effect on the yield strength in HEAs, arising from such compositional heterogeneity. By progressively reducing the sample size, HEAs initially display the classical “smaller-is-stronger” phenomenon, similar to pure metals and conventional alloys. However, as the sample size is decreased below a critical characteristic length (~180 nm), influenced by the size-scale of compositional heterogeneity, a transition from homogeneous deformation to a heterogeneous distribution of planar slip is observed, coupled with an anomalous “smaller-is-weaker” size effect. Atomic-scale computational modeling shows these observations arise due to compositional fluctuations over a few nanometers. These results demonstrate the efficacy of influencing mechanical properties in HEAs through control of local compositional variations at the nanoscale.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Understanding Viscoelasticity of an Entangled Silicone Copolymer via Coarse-Grained Molecular Dynamics Simulations

Entangled dynamics is important for understanding rheological properties of long-chain polymers. For entangled homopolymers, the classic tube-reptation model and its refinements have been successfully applied to quantify properties like diffusion coefficient and zero-rate viscosity. However, the application of such models to copolymers has been limited despite scientific and industrial importance. Here, we study the entangled melt dynamics of poly(dimethyl-co-diphenyl)siloxane random copolymer for a range of mean-composition-ratio ϕ of the diphenyl component via long-term molecular dynamics simulation with a recently developed coarse-grained model. We found that the segmental relaxation is heterogeneous at the monomeric level because of compositional fluctuations. However, at the chain-entanglement level and higher length scales, the viscoelastic response is homogeneous with compositional dependence only through the overall diphenyl fraction ϕ. The relaxation modulus of the entangled copolymer melt conforms to the Likhtman–McLeish model, and the viscosity predicted using our current coarse-grained parameters is in good quantitative agreement with experimental data.

Copolymers↗
DOE OSTI2019

Effect of structure and composition on the electronic excitation induced amorphization of La2Ti2−xZrxO7 ceramics

Abstract Understanding the response of ceramics operating in extreme environments is of interest for a variety of applications. Ab initio molecular dynamic simulations have been used to investigate the effect of structure and B -site (=Ti, Zr) cation composition of lanthanum-based oxides (La 2 B 2 O 7 ) on electronic-excitation-induced amorphization. We find that the amorphous transition in monoclinic layered perovskite La 2 Ti 2 O 7 occurs for a lower degree of electronic excitation than for cubic pyrochlore La 2 Zr 2 O 7 . While in each case the formation of O 2 -like molecules drives the structure to an amorphous state, an analysis of the polyhedral connection network reveals that the rotation of TiO 6 octahedra in the monoclinic phase can promote such molecule formation, while such octahedral rotation is not possible in the cubic phase. However, once the symmetry of the cubic structure is broken by substituting Ti for Zr, it becomes less resistant to amorphization. A compound made of 50% Ti and 50% Zr (La 2 TiZrO 7 ) is found to be more resistant in the monoclinic than in the cubic phase, which may be related to the lower bandgap of the cubic phase. These results illustrate the complex interplay of structure and composition that give rise to the radiation resistance of these important functional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Phase field study of interfacial diffusion-driven spheroidization in a composite comprized of two mutually insoluble phases

The phase field approach is a powerful computational technique to simulate morphological and microstructural evolution at the mesoscale. Spheroidization is a frequently observed morphological change of mesoscale heterogeneous structures during annealing. In this study, we used the diffuse interface phase field method to investigate the interfacial diffusion-driven spheroidization of cylindrical rod structures in a composite comprised of two mutually insoluble phases in a two-dimensional case. Perturbation of rod radius along a cylinder's axis has long been known to cause the necessary chemical potential gradient that drives spheroidization of the rod by Lord Rayleigh's instability theory. This theory indicates that a radius perturbation wavelength larger than the initial rod circumference would lead to cylindrical spheroidization. We investigated the effect of perturbation wavelength, interfacial energy, volume diffusion, phase composition, and interfacial percentage on the kinetics of spheroidization. The results match well with both the Rayleigh's instability criterion and experimental observations.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Detailed Chemical Kinetics Based Simulation of Detonation-Containing Flows

Reliable and robust simulations of detonations in inhomogeneous and turbulent environments are of direct importance in the design of rotating detonation engines (RDEs). In particular, computational models will be especially useful in designing and optimizing discrete injectors that introduce fuel and air separately into the detonation chamber, but ensure appropriate level of mixing to sustain detonations but minimize backflow of detonation products and pressure waves into the feed plenums. Since the structure of detonations itself is non-ideal, models have to include a detailed description of this reacting flow in order to be predictive in nature. Here, a highly-scalable open source based solver has been developed for complex detonating flows such that a) the detonation processes are described using detailed chemical kinetics, b) the method is computationally efficient through the introduction of adaptive mesh refinement, and c) the solver can handle complex geometries of relevance to RDE design. Grid convergence of key metrics for detonations is evaluated using canonical flows. Further, the importance of the use of detailed chemical kinetics is illustrated by extracting the composition structure behind a two-dimensional detonation front. Finally, simulations of a practical RDE configuration are used to demonstrate the applicability of this solver to analyzing geometries. The simulation captures the general trends of the experiment well. It is found that the detonation occurs under partially-premixed conditions. Propagation of pressure waves to the injection system is observed which could influence flow behavior in the oxidizer plenum.

03 NATURAL GAS↗
DOE OSTI2016

Self-generated concentration and modulus gradient coating design to protect Si nano-wire electrodes during lithiation

Surface coatings as artificial solid electrolyte interphases have been actively pursued as an effective way to improve the cycle efficiency of nanostructured Si electrodes for high energy density lithium ion batteries, where the mechanical stability of the surface coatings on Si is as critical as Si itself. However, the chemical composition and mechanical property change of coating materials during the lithiation and delithiation process imposed a grand challenge to design coating/Si nanostructure as an integrated electrode system. In our work, we first developed reactive force field (ReaxFF) parameters for Li–Si–Al–O materials to simulate the lithiation process of Si-core/Al 2 O 3 -shell and Si-core/SiO 2 -shell nanostructures. With reactive dynamics simulations, we were able to simultaneously track and correlate the lithiation rate, compositional change, mechanical property evolution, stress distributions, and fracture. A new mechanics model based on these varying properties was developed to determine how to stabilize the coating with a critical size ratio. Furthermore, we discovered that the self-accelerating Li diffusion in Al 2 O 3 coating forms a well-defined Li concentration gradient, leading to an elastic modulus gradient, which effectively avoids local stress concentration and mitigates crack propagation. Finally, based on these results, we propose a modulus gradient coating, softer outside, harder inside, as the most efficient coating to protect the Si electrode surface and improve its current efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Efficacy of fixed filtration for rapid kVp-switching dual energy x-ray systems

Purpose: Dose efficiency of dual kVp imaging can be improved if the two beams are filtered to remove photons in the common part of their spectra, thereby increasing spectral separation. While there are a number of advantages to rapid kVp-switching for dual energy, it may not be feasible to have two different filters for the two spectra. Therefore, the authors are interested in whether a fixed added filter can improve the dose efficiency of kVp-switching dual energy x-ray systems. Methods: The authors hypothesized that a K-edge filter would provide the energy selectivity needed to remove overlap of the spectra and hence increase the precision of material separation at constant dose. Preliminary simulations were done using calcium and water basis materials and 80 and 140 kVp x-ray spectra. Precision of the decomposition was evaluated based on the propagation of the Poisson noise through the decomposition function. Considering availability and cost, the authors chose a commercial Gd{sub 2}O{sub 2}S screen as the filter for their experimental validation. Experiments were conducted on a table-top system using a phantom with various thicknesses of acrylic and copper and 70 and 125 kVp x-ray spectra. The authors kept the phantom exposure roughly constant with and without filtration by adjusting the tube current. The filtered and unfiltered raw data of both low and high energy were decomposed into basis material and the variance of the decomposition for each thickness pair was calculated. To evaluate the filtration performance, the authors measured the ratio of material decomposition variance with and without filtration. Results: Simulation results show that the ideal filter material depends on the object composition and thickness, and ranges across the lanthanide series, with higher atomic number filters being preferred for more attenuating objects. Variance reduction increases with filter thickness, and substantial reductions (40%) can be achieved with a 2× loss in intensity. The authors’ experimental results validate the simulations, yet were overall slightly worse than expectation. For large objects, conventional (non-K-edge) beam hardening filters perform well. Conclusions: This study demonstrates the potential of fixed K-edge filtration to improve the dose efficiency and material decomposition precision for rapid kVp-switching dual energy systems.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2018

Sandia's Current Energy Conversion module for Flexible-Mesh Delft3D flow solver v. 1.0

The DOE has funded Sandia National Labs (SNL) to develop an open-source modeling tool to guide the design and layout of marine hydrokinetic (MHK) arrays to maximize power production while minimizing environmental effects. This modeling framework simulates flows through and around a MHK arrays while quantifying environmental responses. As an augmented version of the Dutch company, Deltares’s, environmental hydrodynamics code, Delft3D, SNL-Delft3D-CEC-FM includes a new module that simulates energy conversion (momentum withdrawal) by MHK current energy conversion devices with commensurate changes in the turbulent kinetic energy and its dissipation rate. SNL-Delft3D-CEC-FM modified the Delft3D flexible mesh flow solver, DFlowFM. The Following is a description of Deltares’s open-source code Delft3D from which Delft3D-CEC is built upon. “Delft3D is a world leading 3D modeling suite to investigate hydrodynamics, sediment transport and morphology and water quality for fluvial, estuarine and coastal environments. As per 1 January 2011, the Delft3D flow (FLOW), morphology (MOR) and waves (WAVE) modules are available in open source. The software is used and has proven his capabilities on many places around the world, like the Netherlands, USA, Hong Kong, Singapore, Australia, Venice, etc. The software is continuously improved and developed with innovating advanced modelling techniques as consequence of the research work of our institute and to stay world leading. The FLOW module is the heart of Delft3D and is a multi-dimensional (2D or 3D) hydrodynamic (and transport) simulation program which calculates non-steady flow and transport phenomena resulting from tidal and meteorological forcing on a curvilinear, boundary fitted grid or spherical coordinates. In 3D simulations, the vertical grid is defined following the so-called sigma coordinate approach or Z-layer approach. The MOR module computes sediment transport (both suspended and bed total load) and morphological changes for an arbitrary number of cohesive and non-cohesive fractions. Both currents and waves act as driving forces and a wide variety of transport formulae have been incorporated. For the suspended load this module connects to the 2D or 3D advection-diffusion solver of the FLOW module; density effects may be taken into account. An essential feature of the MOR module is the dynamic feedback with the FLOW and WAVE modules, which allow the flows and waves to adjust themselves to the local bathymetry and allows for simulations on any time scale from days (storm impact) to centuries (system dynamics). It can keep track of the bed composition to build up a stratigraphic record. The MOR module may be extended to include extensive features to simulate dredging and dumping scenarios. For over 30 years Deltares has been in the forefront of these types of combined morphological simulation techniques.”

Chartand, Chris↗
DOE OSTI2014

Shock compression behavior of bi-material powder composites with disparate melting temperatures

Laser driven experiments were used to investigate the shock compression behavior of powder processed Bismuth/Tungsten (Bi/W) composite samples. The constituents provide different functionality to the composite behavior as Bi could be shock melted at the pressures attained in this work, while the W could not. Samples were prepared by uniaxial pressing, and the relative density was measured as a function of particle size, applied pressure, and composition for both hot and cold pressing conditions. This resulted in sample densities between 73% and 99% of the theoretical maximum density, and also noticeable differences in microstructure in the hot and cold pressed samples. The compression waves were generated with a 1.3 × 1.3 mm square spot directly onto the surface of the sample, using irradiances between 10{sup 12} and 10{sup 13} W/cm{sup 2}, which resulted in calculated peak pressures between 50 and 150 GPa within a few micrometers. Sample recovery and post-mortem analysis revealed the formation of a crater on the laser drive surface, and the depth of this crater corresponded to the depth to which the Bi had been melted. The melt depth was found to be primarily a function of residual porosity and composition, and ranged from 167 to 528 μm. In general, a higher porosity led to a larger melt depth. Direct numerical simulations were performed, and indicated that the observed increase in melt depth for low-porosity samples could be largely attributed to increased heating associated with work done for pore collapse. However, the relative scaling was sensitive to composition, with low volume fraction Bi samples exhibiting a much stronger dependence on porosity than high Bi content samples. Select samples were repeated using an Al foil ablator, but there were no noticeable differences ensuring that the observed melting was indeed pressure-driven and was not a result of direct laser heating. The resultant microstructures and damage near the spall surface were also investigated qualitatively.

36 MATERIALS SCIENCE↗
DOE OSTI2014

SU-E-T-477: An Efficient Dose Correction Algorithm Accounting for Tissue Heterogeneities in LDR Brachytherapy

Purpose: Seed brachytherapy is currently used for adjuvant radiotherapy of early stage prostate and breast cancer patients. The current standard for calculation of dose surrounding the brachytherapy seeds is based on American Association of Physicist in Medicine Task Group No. 43 (TG-43 formalism) which generates the dose in homogeneous water medium. Recently, AAPM Task Group No. 186 emphasized the importance of accounting for tissue heterogeneities. This can be done using Monte Carlo (MC) methods, but it requires knowing the source structure and tissue atomic composition accurately. In this work we describe an efficient analytical dose inhomogeneity correction algorithm implemented using MIM Symphony treatment planning platform to calculate dose distributions in heterogeneous media. Methods: An Inhomogeneity Correction Factor (ICF) is introduced as the ratio of absorbed dose in tissue to that in water medium. ICF is a function of tissue properties and independent of source structure. The ICF is extracted using CT images and the absorbed dose in tissue can then be calculated by multiplying the dose as calculated by the TG-43 formalism times ICF. To evaluate the methodology, we compared our results with Monte Carlo simulations as well as experiments in phantoms with known density and atomic compositions. Results: The dose distributions obtained through applying ICF to TG-43 protocol agreed very well with those of Monte Carlo simulations as well as experiments in all phantoms. In all cases, the mean relative error was reduced by at least 50% when ICF correction factor was applied to the TG-43 protocol. Conclusion: We have developed a new analytical dose calculation method which enables personalized dose calculations in heterogeneous media. The advantages over stochastic methods are computational efficiency and the ease of integration into clinical setting as detailed source structure and tissue segmentation are not needed. University of Toronto, Natural Sciences and Engineering Research Council of Canada.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Understanding the Surprising Ionic Conductivity Maximum in Zn(TFSI) 2 Water/Acetonitrile Mixture Electrolytes

Aqueous electrolytes composed of 0.1 M zinc bis-(trifluoromethyl-sulfonyl)-imide (Zn-(TFSI) 2 ) and acetonitrile (ACN) were studied using combined experimental and simulation techniques. The electrolyte was found to be electrochemically stable when the ACN V% is higher than 74.4. In addition, it was found that the ionic conductivity of the mixed solvent electrolytes changes as a function of ACN composition, and a maximum was observed at 91.7 V% of ACN although the salt concentration is the same. This behavior was qualitatively reproduced by molecular dynamics (MD) simulations. Detailed analyses based on experiments and MD simulations show that at high ACN composition the water network existing in the high water composition solutions breaks. As a result, the screening effect of the solvent weakens and the correlation among ions increases, which causes a decrease in ionic conductivity at high ACN V%. Furthermore, this study provides a fundamental understanding of this complex mixed solvent electrolyte system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Nucleosynthesis of an 11.8 M ⊙ Supernova with 3D Simulation of the Inner Ejecta: Overall Yields and Implications for Short-lived Radionuclides in the Early Solar System

Based on a 3D supernova simulation of an 11.8 M ⊙ progenitor model with an initial solar composition, we study the nucleosynthesis using tracers covering the innermost 0.1 M ⊙ of the ejecta. These ejecta are mostly proton-rich and contribute significant amounts of 45 Sc and 64 Zn. The production of heavier isotopes is sensitive to the electron fraction and hence the neutrino emission from the proto-neutron star. The yields of these isotopes are rather uncertain due to the approximate neutrino transport used in the simulation. In order to obtain the total yields for the whole supernova, we combine the results from the tracers with those for the outer layers from a suitable 1D model. Using the yields of short-lived radionuclides (SLRs), we explore the possibility that an 11.8 M ⊙ supernova might have triggered the formation of the solar system and provided some of the SLRs measured in meteorites. In particular, we discuss two new scenarios that can account for at least the data on 41 Ca, 53 Mn, and 60 Fe without exceeding those on the other SLRs.

Astronomy & Astrophysics↗
DOE OSTI2015

Modeling dust as component minerals in the Community Atmosphere Model: development of framework and impact on radiative forcing

The mineralogy of desert dust is important due to its effect on radiation, clouds and biogeochemical cycling of trace nutrients. This study presents the simulation of dust radiative forcing as a function of both mineral composition and size at the global scale, using mineral soil maps for estimating emissions. Externally mixed mineral aerosols in the bulk aerosol module in the Community Atmosphere Model version 4 (CAM4) and internally mixed mineral aerosols in the modal aerosol module in the Community Atmosphere Model version 5.1 (CAM5) embedded in the Community Earth System Model version 1.0.5 (CESM) are speciated into common mineral components in place of total dust. The simulations with mineralogy are compared to available observations of mineral atmospheric distribution and deposition along with observations of clear-sky radiative forcing efficiency. Based on these simulations, we estimate the all-sky direct radiative forcing at the top of the atmosphere as + 0.05 Wm −2 for both CAM4 and CAM5 simulations with mineralogy. We compare this to the radiative forcing from simulations of dust in release versions of CAM4 and CAM5 (+0.08 and +0.17 Wm −2 ) and of dust with optimized optical properties, wet scavenging and particle size distribution in CAM4 and CAM5, −0.05 and −0.17 Wm −2 , respectively. The ability to correctly include the mineralogy of dust in climate models is hindered by its spatial and temporal variability as well as insufficient global in situ observations, incomplete and uncertain source mineralogies and the uncertainties associated with data retrieved from remote sensing methods.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Three-flavor collective neutrino oscillation simulations on a qubit quantum annealer

Neutrinos are unique among elementary particles in that their flavor-compositions oscillate over time. In extreme environments such as core-collapse supernovae, neutron-star mergers, and the early Universe, neutrinos are dense enough that their self-interactions significantly affect, if not dominate, these oscillations. This has implications for several phenomena within these environments, particularly nucleosynthesis. Simulations of these self-interactions have traditionally approximated neutrinos as having two flavors instead of the physical three. In order to develop techniques for characterizing the resulting quantum entanglement, I present the results of simulations of neutrino-neutrino interactions that include all three physical neutrino flavors and were performed on D-Wave Inc.’s Advantage 5000+ qubit quantum annealer. These results are checked against those from exact classical simulations, which are also used to compare the neutrino-neutrino interactions to neutrino-antineutrino and interactions between Majorana neutrinos, which are their own antiparticles. The D-Wave Advantage annealer is shown to be able to reproduce time evolution with the precision of a classical machine for small numbers of neutrinos and to do so without the Trotter errors present in most simulations of dynamics on quantum devices. Furthermore, it suffers from poor scaling in qubit-count with the number of neutrinos.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Pseudo-dynamic Aspen Plus{sup R} Model of the Defense Waste Processing Facility - 18475

The Defense Waste Processing Facility (DWPF) at the Savannah River Site converts legacy high-level waste from the Cold War into borosilicate glass for permanent disposal in a geological repository. The waste sludge is chemically adjusted by the addition of acid, mixed with frit, and concentrated in the DWPF Chemical Process Cell (CPC) to ensure that the final glass has the desired properties. The resulting mixture is fed into the melter where the waste is melted and poured into stainless steel storage canisters. We present an Aspen Plus{sup R} model of the DWPF CPC, which is being developed to aid chemical processing decisions pertaining to the current flowsheet and to aid decisions regarding optimizing future processing. Given a waste feed composition with acid and frit additions, the model will predict the sludge and off-gas compositions throughout the processing, as well as the final melter feed composition. This allows different processing scenarios to be investigated easily, reducing the reliance on experimental testing, and hence saving time and money. The model has multiple potential applications, including calculating the acid and frit additions required to give acceptable glass properties, off-gas permitting, tracking mercury steam-stripped from the waste in the off-gas system, tracking flammable gases in the offgas system, investigating the effect of reducing air purges in the condensers, and general process optimization. The waste is processed in the CPC in batches, requiring dynamic simulation to track the time-dependent operations. Accurate modeling of the processing also requires calculations of phase and electrolyte chemical equilibria and parallel rate-dependent reactions. Due to existing technical limitations with dynamic simulation of the complex chemical system, we have adopted a pseudo-dynamic approach in which time intervals are treated as consecutive steady-state operations in Aspen Plus{sup R}. Thus, the model consists of ∼100 replicas of the processing vessel and its off-gas system, with the sludge output by one replica (representing one time interval) becoming the feed to the next (representing the next time interval). By examining the results from these replicas in sequence, one can see the time evolution of the model. This general approach can be used wherever simultaneous calculation of phase and electrolyte chemical equilibria in a dynamically evolving system is needed. In addition to describing the general structure and chemistry of the model, we present results from tests of the model against experimental data. These data are from laboratory-scale process simulations of the CPC with a nonradioactive waste sludge simulant. These tests include the model's predictions of the offgas composition, the sludge pH, and the final sludge composition. We will also discuss planned future developments of the model. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗