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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Sequentially coupled flow and geomechanical simulation with a discrete fracture model for analyzing fracturing fluid recovery and distribution in fractured ultra-low permeability gas reservoirs

More accurate characterization and prediction of the in-situ distribution of fracturing fluid in fractured reservoirs are needed for enhancing well productivity. In this study, an implicit-sequentially coupled flow/geomechanics simulator incorporating an efficient discrete fracture model is developed to model fluid distribution and recovery performance of ultra-low permeability gas reservoirs. The finite-volume and finite-element methods are used for space discretization of the flow and geomechanics equations, respectively, while the backward Euler method is employed for time discretization. The flow and geomechanics equations are solved sequentially based on fixed-stress splitting. An efficient discrete-fracture model is used to explicitly model the fractured system. Flexible unstructured gridding is employed to model arbitrarily-oriented fractures. The interrelations among pore volume, permeability and geomechanical conditions are considered dynamically using two-way coupled flow and geomechanics computations. The geometry of fracture (networks) due to hydraulic fracturing has significant impacts on the fracturing fluid recovery efficiency and ensuing fluid distribution. Under the same injection volume, the fracturing fluid recovery is higher when the fracture geometry is planar. Fluid recovery is relatively lower whenever natural fractures are activated during fracturing treatments; flowback time is also shortened when complex fracture network with enlarged fracture interface is present. Fracturing fluid in hydraulic fractures may leak off into the natural fractures and subsequently imbibes into the surrounding matrix due to capillarity effects. The fracturing fluid recovery and in-situ fluid distribution are sensitive to the shut-in duration and fracture closure behavior. This study analyzes the coupled flow-geomechanical responses of fractured gas reservoirs during the post-fracturing periods. Understanding the fate of the fracturing fluid can provide insights on, to some extent, the stimulated fracture volume, size of the water invasion zone, and efficiency of the fracturing design. The simulation predictions can also provide more accurate initial reservoir conditions (e.g. distributions of different phases and pressure) for long-term well performance estimation.

42 ENGINEERING↗
DOE OSTI2020

Mesoscopic structure of mixed type domain walls in multiaxial ferroelectrics

The structure of a 180° uncharged rotational domain wall in a multiaxial ferroelectric film is studied in the framework of an analytical Landau-Ginzburg-Devonshire (LGD) approach. Finite element modeling (FEM) is used to solve numerically the system of the coupled nonlinear Euler-Lagrange (EL) second-order differential equations for two components of polarization. We show that the structure of the domain wall and corresponding metastable or stable phase of the film are controlled by a single parameter—the dimensionless ferroelectric anisotropy factor μ. We fitted the static profile of a solitary domain wall, calculated by FEM, with kinklike functions for polarization components, and extracted the five μ-dependent parameters from the fitting to FEM curves. The surprisingly high accuracy of the fitting results for two polarization components in the entire μ range allows us to conclude that the analytical functions, which are trial functions in the direct variational method, can be treated as a high-accuracy variational solution of the static EL equations. We further derive exact two-component analytical solutions of the static EL equations for a polydomain 180° domain structure in a multiaxial ferroelectric film. Using these, we derive analytical expressions for the system free energy and analyze its dependence on the film thickness and boundary conditions at the film surfaces. The single-domain state is ground for zero polarization derivative at the surfaces, while the polydomain states minimize the system energy for zero polarization at the surfaces. Counterintuitively, the energy of the polydomain states split into two levels, “0” and “1,” for zero polarization at the surfaces, and each of the levels contains a large number of close-energy sublevels, whose structure is characterized by a different number and type of domain walls. The analytical solutions can become a useful tool for Bayesian analysis of high-resolution scanning transmission electron microscopy images in ferroelectric films.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Behavioral simulations and experimental evaluations of stress induced spatial nonuniformity of dynamic bulk modulus in additive friction stir deposited AA 6061

Additive friction stir deposition (AFSD) is a rapidly developing solid-state additive manufacturing (AM) technology that enables the fabrication of customized products on a relatively large scale. The unique forge-liked process offers high quality products with refined equiaxed microstructure and exceptional mechanical performance. However, in AFSD, the spatially distributed mechanical properties within a deposited layer have not been established so far, due to the lack of a suitable large-scale mapping method. In the present work, an ultrasonic dynamic-elasticity mapping method was employed to map the distribution of physical properties in a AFSD 6061 Al. Strong spatial asymmetries in elastographies were mainly due to the residual stresses. The origin of the asymmetries was investigated through thermo-mechanical simulations of the AFSD process. It was observed that majority of the asymmetries were associated with the mechanical residual stresses instead of the symmetric thermal residual stresses during linear deposition of the AFSD process. However, the thermal residual stresses can be manipulated to become asymmetric with a 90° turn in the linear deposition path, due to the difference between the levels of cooling along the edges of the inner and outer corners. Hence, the mechanical and thermo-mechanical residual stresses can be additive or subtractive depending on the direction of the turns. Here, such numerically predicted behaviors were also experimentally observed on the AFSD fabricated samples by ultrasonic elastography. Furthermore, additional preliminary studies on multi-layer AFSD fabrications show the asymmetric mechanical stresses generated during the deposition process on different layers generate constructive or destructive interference which results to spatially variable dynamic bulk modulus depending on the deposition orientations of layers.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The Biomechanics of Indirect Traumatic Optic Neuropathy Using a Computational Head Model With a Biofidelic Orbit

Indirect traumatic optic neuropathy (ITON) is an injury to the optic nerve due to head trauma and usually results in partial or complete loss of vision. In order to advance a mechanistic understanding of the injury to the optic nerve, we developed a head model with a biofidelic orbit. Head impacts were simulated under controlled conditions of impactor velocity. The locations of impact were varied to include frontal, lateral, and posterior parts of the head. Impact studies were conducted using two types of impactors that differed in their rigidity relative to the skull. The simulated results from both the impactors suggest that forehead impacts are those to which the optic nerve is most vulnerable. The mode and location of optic nerve injury is significantly different between the impacting conditions. Simulated results using a relatively rigid impactor (metal cylinder) suggest optic nerve injury initiates at the location of the intracranial end of the optic canal and spreads to the regions of the optic nerve in the vicinity of the optic canal. In this case, the deformation of the skull at the optic canal, resulting in deformation of the optic nerve, was the primary mode of injury. On the other hand, simulated results using a relatively compliant impactor (soccer ball) suggest that primary mode of injury comes from the brain tugging upon the optic nerve (from where it is affixed to the intracranial end of the optic canal) during coup countercoup motion of the brain. This study represents the first published effort to employ a biofidelic simulation of the full length of the optic nerve in which the orbit is integrated within the whole head.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Chiral Topological Surface States on a Finite Square Photonic Crystal Bounded by Air

Chiral, topologically protected, photonic surface states can be found at the boundary between gyrotropic photonic crystals where a changing magnetic field induces different topology across the interface. Typically, photonic crystals with either a suitable band structure on both sides of the interface to provide a band gap and evanescent decay of the surface states away from the interface, or an outer layer with engineered material properties is required. In this paper, we show the emergence of topological, unidirectional surface states at the termination of finite gyrotropic photonic crystals with a simple square lattice and C 4 rotational symmetry bounded by a vacuum, eliminating the need for an outside layer to enable chiral surface modes. Here, we start from an infinite, time-reversal-symmetry-breaking photonic crystal with a band gap associated with bands with nonzero Chern numbers, different from all-zero Chern numbers in air. We then modify the photonic crystal to move this band gap below the light line, while maintaining the Chern-number discontinuities. Band-structure calculations for a supercell approximating a photonic crystal finite in the direction normal to the surface demonstrate the existence, dispersion, and chirality of the surface mode. Extensive direct scattering calculations for a point source and spatial Fourier analysis further reveal a unidirectional free-space topological surface state, which propagates counterclockwise around the surface of a finite photonic crystal, providing a nearly foolproof way to cross-check the surface-mode band structure unaffected by backscattering from local defects. Additionally, scattering simulations allow an independent characterization of the state dispersion and unveil the robustness of the topological plasmonic mode propagation around the 90° bends of the structure, being due to only radiation leakage. In contrast to buried topological surface states, the observed surface modes at the photonic crystal–air interface have the advantage of being accessible to the outside world, allowing one to take advantage of the defect-tolerant backscattering-free surface modes to engineer emission from photonic crystal surfaces into arbitrary free-space beam shapes and directions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Multiscale Modeling of Silicon Carbide Cladding for Nuclear Applications: Thermal Performance Modeling

The complex multiscale and anisotropic nature of silicon carbide (SiC) ceramic matrix composite (CMC) makes it difficult to accurately model its performance in nuclear applications. The existing models for nuclear grade composite SiC do not account for the microstructural features and how these features can affect the thermal and structural behavior of the cladding and its anisotropic properties. In addition to the microstructural features, the properties of individual constituents of the composites and fiber tow architecture determine the bulk properties. Models for determining the relationship between the individual constituents’ properties and the bulk properties of SiC composites for nuclear applications are absent, although empirical relationships exist in the literature. Here, a hierarchical multiscale modeling approach was presented to address this challenge. This modular approach addressed this difficulty by dividing the various aspects of the composite material into separate models at different length scales, with the evaluated property from the lower-length-scale model serving as an input to the higher-length-scale model. The multiscale model considered the properties of various individual constituents of the composite material (fiber, matrix, and interphase), the porosity in the matrix, the fiber volume fraction, the composite architecture, the tow thickness, etc. By considering inhomogeneous and anisotropic contributions intrinsically, our bottom-up multiscale modeling strategy is naturally physics-informed, bridging constitutive law from micromechanics to meso-mechanics and structural mechanics. The effects that these various physical attributes and thermo-physical properties have on the composite’s bulk thermal properties were easily evaluated and demonstrated through the various analyses presented herein. Since silicon carbide fiber-reinforced SiC CMCs are also promising thermal–structural materials with a broad range of high-end technology applications beyond nuclear applications, we envision that the multiscale modeling method we present here may prove helpful in future efforts to develop and construct reinforced CMCs and other advanced composite nuclear materials, such as MAX phase materials, that can service under harsh environments of ultrahigh temperatures, oxidation, corrosion, and/or irradiation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Improvements to the Modeling of the TREAT Reactor and Experiments

This paper summarizes the latest improvements and lessons learned from the modeling and simulation of the transient test reactor at Idaho National Laboratory using the MAM- MOTH reactor physics application. MAMMOTH is a MOOSE-based, Finite Element Method application that specializes in the analysis of the spatial dynamics behavior of nuclear reactors. Since early 2018 several transient tests have been conducted at TREAT, thus providing the opportunity to apply and benchmark modern modeling and simulation tools. MAMMOTH was used to provide predictions of the power coupling factor between the core and the experiment for various experiments. Even though the power coupling factor predictions agree very well with the experimental data, within the bounds of the experimental uncertainty, one shortcoming was the underprediction of the total energy deposited in the core and in the experiment. Determination of the sources for this discrepancy are ongoing, but several key problems have been identified and resolved, thus providing valuable insights for future research. This paper discusses several of these lessons learned. First, the heat capacity data for the TREAT fuel has some significant problems due to limitations of the measurement techniques used circa 1960s. The sensitivity of the peak power and the total energy deposition to various representations of the heat capacity is approximately 5%. Second, the effects of the biological shield and thermal column on the modeling of the core are non-negligible, since they affect the mean generation time and the effective reflection of neutrons back into the core, which is suspected to be important during the core heat up. Matching the reactor period resolves the fact that the reduced spatial domain used in the MAMMOTH model underpredicts the mean generation time. The neutron reflection from these regions is marginally improved with the use of an albedo boundary condition. Third, modeling of the control rod movement with a multi-scheme method is introduced and its current limitations are exposed. Fourth, we explore the effects of using a homogenized model with Superhomogenization equivalence and how that differs from fully heterogeneous simulations. Finally, the energy condensation effects for this graphite core are significant. Solutions with 10 and 26 energy groups show the benefits of using a finer coarse group structure.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

A hereditary integral, transient network approach to modeling permanent set and viscoelastic response in polymers

An efficient numerical framework is presented for modeling viscoelasticity and permanent set of polymers. It is based on the hereditary integral form of transient network theory, in which polymer chains belong to distinct networks each with different natural equilibrium states. Chains continually detach from previously formed networks and reattach to new networks in a state of zero stress. The free energy of these networks is given in terms of the deformation gradient relative to the configuration at which the network was born . A decomposition of the kernel for various free energies allows for a recurrence relationship to be established, bypassing the need to integrate over all time history. The technique is established for both highly compressible and nearly incompressible materials through the use of neo-Hookean, Blatz–Ko, Yeoh, and Ogden-Hill material models. Multiple examples are presented showing the ability to handle rate-dependent response and residual strains under complex loading histories.

Finite element method↗
DOE OSTI2021

Mixed precision s –step Lanczos and conjugate gradient algorithms

Compared to the classical Lanczos algorithm, the s-step Lanczos variant has the potential to improve performance by asymptotically decreasing the synchronization cost per iteration. However, this comes at a price; despite being mathematically equivalent, the s-step variant may behave quite differently in finite precision, potentially exhibiting greater loss of accuracy and slower convergence relative to the classical algorithm. It has previously been shown that the errors in the s-step version follow the same structure as the errors in the classical algorithm, but are amplified by a factor depending on the square of the condition number of the O(s)-dimensional Krylov bases computed in each outer loop. As the condition number of these s-step bases grows (in some cases very quickly) with s, this limits the s values that can be chosen and thus can limit the attainable performance. In this work, we show that if a select few computations in s-step Lanczos are performed in double the working precision, the error terms then depend only linearly on the conditioning of the s-step bases. This has the potential for drastically improving the numerical behavior of the algorithm with little impact on per-iteration performance. Our numerical experiments demonstrate the improved numerical behavior possible with the mixed precision approach, and also show that this improved behavior extends to mixed precision s-step CG. Here, we present preliminary performance results on NVIDIA V100 GPUs that show that the overhead of extra precision is minimal if one uses precisions implemented in hardware.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Benchmarking of massively parallel phase-field codes for directional solidification

We present a detailed benchmark comparing two state-of-the-art phase-field implementations for simulating alloy solidification under experimentally relevant conditions. The study investigates the directional solidification of Al-3wt%Cu under high-velocity solidification conditions and SCN-0.46wt% camphor under microgravity conditions from National Aeronautics and Space Administration (NASA) DECLIC-DSI-R experiments. Both codes, one employing finite-difference discretization with uniform mesh and GPU-acceleration (GPU-PF) and the other one employing finite-element discretization with adaptive-mesh and CPU-parallelization (PRISMS-PF), solve the same quantitative phase-field formulation that incorporates an anti-trapping current for the solidification of dilute alloys. We evaluate the predictions of each code for dendritic morphology, primary spacing, and tip dynamics in both 2D and 3D, as well as their numerical convergence and computational performance. While existing benchmark problems have primarily focused on simplified or small-scale simulations, they do not reflect the computational and modeling challenges posed by employing experimentally relevant time and length scales. Our results provide a practical framework for assessing phase-field code performance as well as validating and facilitating their application in integrated computational materials engineering (ICME) workflows that require integration with realistic experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Gauge invariance of light-matter interactions in first-principle tight-binding models

In this work, we study the different ways of introducing light-matter interaction in first-principle tight-binding (TB) models. The standard way of describing optical properties is the velocity gauge, defined by linear coupling to the vector potential. In finite systems a transformation to represent the electromagnetic radiation by the electric field instead is possible, albeit subtleties arise in periodic systems. The resulting dipole gauge is a multi-orbital generalization of the Peierls substitution. In this work we investigate the accuracy for both pathways, with particular emphasis on gauge invariance, for TB models constructed from maximally localized Wannier functions. This approach accurately captures the light-matter interaction close to the Fermi level. Focusing on paradigmatic two-dimensional materials, we construct first-principle models and calculate the response to electromagnetic fields in linear response and for strong excitations. Benchmarks against fully converged first-principle calculations allow for ascertaining the accuracy of the TB models. We find that the dipole gauge provides a more accurate description than the velocity gauge in all cases. The main deficiency of the velocity gauge is an imperfect cancellation of paramagnetic and diamagnetic current. Formulating a corresponding sum rule however provides a way to explicitly enforce this cancellation. This procedure corrects the TB models in the velocity gauge, yielding excellent agreement with dipole gauge and thus restoring gauge invariance.

2-dimensional systems↗
DOE OSTI2022

BISON fuel performance modeling optimization for experiment X447 and X447A using axial swelling and cladding strain measurements

With the recent need to qualify new reactor designs such as the Versatile Test Reactor (VTR), fuel performance calculations need to be performed to determine safety criteria of the proposed designs. In order to validate the fuel performance results obtained by a fuel performance code, BISON, for new reactor designs, legacy fuel from EBR-II and FFTF MFF with Post -Irradiation Examination (PIE) data need to be used as validation cases to benchmark models. Here in this work, BISON has been paired with the Fuels Irradiation & Physics Database (FIPD) and IFR Materials Information System (IMIS) to supply PIE data for comparison with simulations of EBR-II experiments X447/X447A. X447/X447A were assessed by implementing models for Fuel Cladding Chemical Interaction (FCCI) within BISON and optimizing the friction coefficient between the fuel surface and the cladding, the anisotropic swelling factor, and the HT9 first thermal creep scalar (which scales the first term in the HT9 creep equation) to best match the PIE axial fuel swelling height and cladding profilometry for all pins in X447/X447A. The optimal values were found using a generic algorithm developed to select different values for the three parameters until end criteria was met and error couldn’t be reduced further. The BISON-simulated cladding profilometry was evaluated using Standard Error of the Estimate (SEE) to account for the profile shape of the cladding profilometry. Optimal values for the friction coefficient, anisotropic fuel swelling factor, and HT9 first thermal creep scalar were found to best fit the BISON simulation results to the PIE measurements found in IMIS and FIPD. Improvements to current models are suggested to account for the underprediction of fuel swelling at low burnups and the overprediction of fuel swelling at higher burnups observed for the axial fuel swelling height. Although two pins in EBR-II X447/X447A (DP70 and DP75) were known to fail due to FCCI, none of the pins simulated in BISON reached a cumulative damage fraction (CDF) above 0.008 with FCCI correlations coupled in the BISON simulations. The error estimate generated for all pins in X447/X447A using optimal values was 209 µm, which is deemed acceptable.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Linking constituent phase properties to ductility and edge stretchability of two DP 980 steels

Two DP 980 steels were characterized with multiple methods to determine its microstructure characteristics, tensile properties and edge stretchability. The first (DP980-B) is a commercial grade DP980 steel produced by AK Steel, while the second (DP980-T) is a modification of the first one by a tempering process. Both contain two individual phases: ferrite and martensite with body centered cubic (BCC) and tetragonal (BCT) crystal structure respectively. ASTM standard tensile tests were performed for both materials, revealing that DP980-B has higher work hardening and larger total elongation than DP980-T. Standard hole piercing and subsequent hole expansion and extrusion tests were also performed. The critical hole expansion ratio (HER) of hole pierced sheet at different nominal clearances, on the other hand, show an opposite trend: the HER of DP980-T almost doubles that of DP980-B. This indicates the tensile ductility and edge stretchability are determined by different mechanisms due to different deformation modes. The ductility of sheet metal during uniaxial tension is determined by deformation instability, i.e. necking, due to less constraint at the region of deformation and fracture will occur quickly after necking. The contribution of post-necking deformation to the total elongation is insignificant for the high strength grades such as DP980 steels. The ductility during hole-expansion, however, is mainly determined by material fracture behavior that is dependent on phase property disparity and material intrinsic fracture parameters. With the individual phase properties for both DP steels determined by in situ tensile tests under high energy X-ray diffraction, the results show that DP980-T steel has lower property disparities between the two phases than DP980-B steel, due to the tempering process. This explains why the DP980-T steel has higher HER than DP980-B steel: lower phase disparity will lead to less local deformation during loading. The higher work hardening rate for DP980-B steel contributes to its higher uniform elongation compared with DP980-T steel based on the maximum load condition of deformation instability. An integrated finite element simulation framework for studying hole expansion is also presented here, based on the calculated individual phase properties from the combined high energy x-ray diffraction (HEXRD) and elastic plastic self-consistent modeling. The simulation results correlate well with the experimental results on the HER difference between the two materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nonlinear evolution, propagation, electron-trapping, and damping effects of ion-acoustic solitons using fully kinetic PIC simulations

We investigate ion acoustic solitary waves (solitons) of varying amplitudes in a one-dimensional plasma using fully kinetic particle-in-cell simulations. The initial soliton conditions are based on the Korteweg–de Vries (KdV) equation, treating ions as a cold species and electrons with finite temperature. Our findings reveal that KdV solitons evolve nonlinearly to a saturated state at higher amplitude, deviating from KdV predictions for ion density and electric potential, and from the Boltzmann relation for electron density. At this saturated state, the KdV model cannot accurately describe the soliton behavior. For small amplitudes, Sagdeev's model describes the saturated state, but not the soliton width; for larger amplitudes, it models the width accurately, but not the amplitude. These discrepancies arise from assuming a Boltzmann relation for electron density, while electron trapping creates non-Boltzmann densities—a deviation that increases with soliton amplitude. Additionally, we observe that the soliton amplitude oscillates roughly at the electron bounce frequency. The soliton is better described by Schamel's electron density formulation and a modified KdV equation incorporating electron trapping. The soliton velocity matches best with predictions from Sagdeev's and Schamel's models. Moreover, the soliton speed–amplitude relationship differs from existing theoretical predictions. Finally, we find minimal ion and electron Landau damping effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Path Integral Monte Carlo Simulations of Iron Plasmas (Final Technical Report)

This documents is the final technical report for our grant entitled "Path Integral Monte Carlo Simulations of Iron Plasmas" that focused on developing path integral Monte Carlo (PIMC) computer simulations. This techniques will be developed to study plasmas composed of heavier elements including iron and other third row elements. Equations of state (EOS) and transport properties will be derived in the regime of warm dense matter (WDM) and dense plasmas where existing first-principles methods cannot be applied. While standard density functional theory (DFT) has been used to accurately predict the structure of many solids and liquids up to temperatures on the order of 100,000 K, this method is not applicable at much higher temperature because the number of partially occupied electronic orbitals reaches intractably large numbers or the use of finite-temperature free energy functionals in orbital-free DFT introduces an uncontrolled approximation. Here we focus on PIMC methods that become more and more efficient with increasing temperatures and still include all electronic correlation effects. In this approach, electronic excitations increase the efficiency rather than reduce it. While it had commonly been assumed this method could only be applied to elements without core electrons, we showed that PIMC with free-particle nodes works well for first-row elements (PRL 108 (2012) 115502). Most recently, we extended the applicability range of all-electron PIMC to second-row elements by adopting localized nodal surfaces (PRL 115 (2015) 176403). To simulate third-row elements efficiently under WDM conditions, we propose a new method to remove core electrons by introducing pseudo-nodes. We explain our approach step by step and present preliminary results. We focus our method development on getting PIMC simulations of iron to work because of its fundamental importance for WDM and astrophysics. Then we move on to krypton and copper-doped beryllium, a ICF ablator material. We plan to continue working on key second-row material such as Na, Mg, MgO, Al, silica, and silicon-doped plastic ablators. Our collaborators at LLNL, will use our PIMC EOS data both as comparisons to existing semi-empirical, EOS-generating schemes, and as input for continuum radiation hydrodynamics simulations. We will establish an efficient pipeline from PIMC to macroscopic continuum studies of materials response. An emphasis will be placed on benchmarking such methods for plasmas of heavy elements at the very high temperatures (~100 eV) and low densities that are generated when Hohlraum radiation heats the ablator material in indirect drive laser experiments. Results from changes to the EOS will be of immeasurable importance to the designers at the National Ignition Facility (NIF) and at other facilities. Starting with our EOS of Cu-doped Be, our second collaborator at LLE, will perform real-time simulations of laser fusion experiments at the Omega laser and at the NIF to determine how sensitive the compression path depends on the ablator EOS. Since our collaborator also has experience in performing orbital-free DFT calculations, we propose to compare predictions from this method with PIMC results. In joint publications, we plan to analyze the accuracy of different free-energy functionals in order to understand why existing orbital-free DFT calculations do not predict compression peaks along the shock Hugoniot curve that we see with PIMC. The peaks are caused by the ionization of various electron shells. Their accurate characterization is important to compare with experimental results. We will break new ground by developing PIMC techniques that can simulate iron and all other third row elements in the plasma and WDM regimes. We introduce the concept of pseudo-nodes for the efficient treatment of the core-electrons. The EOS and transport properties will be derived and published online in the form of a new WDM database. Our PIMC EOS calculations will benchmark and possibly replace semi-analytical EOS tables like QEOS or SESAME, which will impact the hydrocode simulation community and will affect the design of NIF targets. Our PIMC results will help to improve the accuracy of orbital-free DFT simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Initial demonstration of automated fuel performance modeling with 1977 EBR-II metallic fuel pins using BISON code with FIPD and IMIS databases

Using the BISON fuel performance code, simulations were conducted using an automated process to read initial and operating conditions from the Fuels Irradiation and Physics Database (FIPD) and Integral Fast Reactor materials information system (IMIS) database, which contains metallic fuel data from the Experimental Breeder Reactor-II (EBR-II). This work demonstrates use of an integrated framework to access the vast majority of EBR-II experimental fuel pin data to support rapid development of fuel performance models for next-generation metallic fuel systems. With this capability, validation for fuel qualification can be performed rapidly. Between IMIS and FIPD, there is enough information to conduct 1977 unique EBR-II metallic fuel pin histories from 24 different experiments, at varying levels of detail between the two databases. Each of these histories includes a high-resolution power history, flux history, coolant channel flow rates, and coolant channel temperatures. Fission gas release (FGR), cumulative damage fraction (CDF), fuel axial swelling, cladding profilometry, and burnup were all simulated in BISON. The results were compared to post-irradiation examination (PIE) results for the initial demonstration of automated BISON modeling. BISON simulations conducted with IMIS and FIPD were in rough agreement with PIE measurements and calculations. Cladding profilometry, FGR, and fuel axial swelling were found to be in rough agreement with PIE measurements, depending on the physics used within the BISON input files. Here, the mechanical contact solver chosen was found to significantly impact axial fuel swelling and cladding strain predictions. CDF values were assessed to see whether pin failure may have been predicted (CDF ≥ 1). This work suggests that continued development of an automated tool for BISON should focus on inclusion of the Fast Flux Test Facility (FFTF) experimental data for a larger database for metallic fuel, improved physical models to better capture fuel performance, such as fuel-cladding interactions, and a more detailed comparison with available PIE data to further the BISON model development.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

A PDE Model of Breast Tumor Progression in MMTV-PyMT Mice

The evolution of breast tumors greatly depends on the interaction network among different cell types, including immune cells and cancer cells in the tumor. This study takes advantage of newly collected rich spatio-temporal mouse data to develop a data-driven mathematical model of breast tumors that considers cells’ location and key interactions in the tumor. The results show that cancer cells have a minor presence in the area with the most overall immune cells, and the number of activated immune cells in the tumor is depleted over time when there is no influx of immune cells. Interestingly, in the case of the influx of immune cells, the highest concentrations of both T cells and cancer cells are in the boundary of the tumor, as we use the Robin boundary condition to model the influx of immune cells. In other words, the influx of immune cells causes a dominant outward advection for cancer cells. We also investigate the effect of cells’ diffusion and immune cells’ influx rates in the dynamics of cells in the tumor micro-environment. Sensitivity analyses indicate that cancer cells and adipocytes’ diffusion rates are the most sensitive parameters, followed by influx and diffusion rates of cytotoxic T cells, implying that targeting them is a possible treatment strategy for breast cancer.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

COMPUTATIONAL MODELING OF IGNITION AND PREMIXED FLAME PROPAGATION INITIATED BY A PRE-CHAMBER TURBULENT JET

Addressing the pressing need for reduced carbon emissions, Turbulent Jet Ignition (TJI) emerges as a promising technology for ultra-lean combustion, offering enhanced thermal efficiencies and minimized cyclic variability in spark-ignited engines. To facilitate rapid testing and integration of this technology, a robust computational modeling framework is crucial. This study delves into the predictive capabilities of computational models for main-chamber ignition and premixed flame propagation using a single-cycle TJI rig measured by Biswas et al. (Applied Thermal Engineering, vol 106, 2016). Employing an open-source compressible flow simulation solver with Large Eddy Simulation (LES) for turbulence modeling, the investigation integrates the conventional Laminar Finite Rate Chemistry (LFRC) model alongside the transported Probability Density Method (PDF) for turbulence-chemistry interaction. A fully-consistent Eulerian Monte-Carlo Fields (EMCF) method is utilized to approximate the transported PDF, while Interaction by Exchange with Mean is employed to close micro-mixing terms in stochastic differential equations. A reduced chemical reaction mechanism with 21 species and 84 reactions (DRM-19) is used for solving chemical kinetics, and a double Gaussian energy deposition model is used to approximate the spark ignition in the pre-chamber. An unstructured O-grid mesh with 0.3 million cells in the prechamber and 1 million cells in the main chamber is employed. Results are divided into two phases: pre-chamber initialization and full TJI simulations. Validation of the predicted pre-chamber flame propagation and the lean ignition in the main-chamber is carried out by using available experimental data. Under quiescent conditions, both the LFRC and transported PDF methods largely underestimate the flame speed and subsequent pressure growth in the pre-chamber. A linear momentum forcing technique is applied to investigate the impact of initial turbulence in the pre-chamber, demonstrating a notable influence on flame propagation. Fine-tuning of the forcing coefficient reproduces the sudden pressure growth observed in the experiment. The experimentally validated pre-chamber simulation serves as the initial condition for the full TJI simulations. It is found that the LFRC model fails to predict lean-ignition in the main-chamber, resulting in a misfiring event. Incorporation of turbulence-chemistry interaction using the transported PDF method substantially improves the prediction of the ignition event in the main-chamber, achieving fair qualitative agreement and quantitative validation of combustion parameters within ±10% of the reported experimental data. The rich simulation results consisting of a full set of statistical description of the thermo-chemical states enable us to gain deep insights into the ignition mechanisms in the main chamber, which is limited when done experimentally. A novel dual ignition phenomenon is revealed in the TJI rig for the first time. Initially, a primary ignition kernel is formed at a downstream location which eventually detaches from the main jet. As the jet momentum decreases, a secondary ignition event follows, this time at a more upstream location which eventually combines with the primary ignition kernel to form a single connected flame front. Investigation of these ignition sequences in chemical composition space reveal distinct differences between the two. The primary ignition event in the main-chamber is followed by a large concentration of active radicals from the pre-chamber jet, accelerating the chain-branching steps, characterizing what has been referred to as flame ignition. In contrast, the secondary ignition occurs in the absence of active radicals in the pre-chamber jet, hence characterized as jet ignition. Further analysis of the effect of pre-chamber jet characteristics on lean ignition in the main-chamber is conducted by setting up cases with different initial pressure ratios (por) between the two chambers, a non-dimensional parameter, ranging from 1.2 to 3.2. As the initial pressure ratio increases, jet momentum increases, with dual ignition observed in cases above por= 2.2. Case with por= 3.2 lead to misfiring. The effect of ignition sequence on global combustion characteristics of TJI is analyzed. Dual ignition events lead to non-monotonicity in combustion characteristics such as global reaction progress variable, flame penetration, and global heat release rate. In dual ignition events, although the rate of fuel consumption and global heat release rate is initially lower, the secondary ignition leads to a sudden increase in flame surface area, resulting in a sudden jump and promoting the overall performance of the TJI system.

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