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DOE OSTI2014

AGR-1 Daily As-run Thermal Analyses

This report documents the results of thermal analyses to predict the daily as-run temperatures for the AGR-1 experiment. Control gas gaps and compact-graphite holder gas gaps were modeled to change linearly with time. The control gas gap widths were determined by comparison to measured R/B data. The compact graphite holder gas gaps were determined from PIE measurements. Daily heat rates for each compact and component in the models were input from daily as-run physics analyses. Daily gas compositions and component fast neutron fluences were also input. Six different finite element models were created for the six different AGR-1 capsules. Each capsule had a different gas gap that was implemented to control the temperature of the experiment. Capsules on the top and bottom had larger gas gaps, while capsules in the middle were smaller.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

Array-based, parallel hierarchical mesh refinement algorithms for unstructured meshes

In this paper, we describe an array-based hierarchical mesh refinement capability through uniform refinement of unstructured meshes for efficient solution of PDE's using finite element methods and multigrid solvers. A multi-degree, multi-dimensional and multi-level framework is designed to generate the nested hierarchies from an initial coarse mesh that can be used for a variety of purposes such as in multigrid solvers/preconditioners, to do solution convergence and verification studies and to improve overall parallel efficiency by decreasing I/O bandwidth requirements (by loading smaller meshes and in memory refinement). We also describe a high-order boundary reconstruction capability that can be used to project the new points after refinement using high-order approximations instead of linear projection in order to minimize and provide more control on geometrical errors introduced by curved boundaries.The capability is developed under the parallel unstructured mesh framework "Mesh Oriented dAtaBase" (MOAB Tautges et al. (2004)). We describe the underlying data structures and algorithms to generate such hierarchies in parallel and present numerical results for computational efficiency and effect on mesh quality. Furthermore, we also present results to demonstrate the applicability of the developed capability to study convergence properties of different point projection schemes for various mesh hierarchies and to a multigrid finite-element solver for elliptic problems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

SU-E-J-102: Separation of Metabolic Supply and Demand: From Power Grid Economics to Cancer Metabolism

Purpose: To study a new model of glucose metabolism which is primarily governed by the timescale of the energetic demand and not by the oxygen level, and its implication on cancer metabolism (Warburg effect) Methods: 1) Metabolic profiling of membrane transporters activity in several cell lines, which represent the spectrum from normal breast epithelium to aggressive, metastatic cancer, using Seahorse XF reader.2) Spatial localization of oxidative and non-oxidative metabolic components using immunocytochemical imaging of the glycolytic ATP-producing enzyme, pyruvate kinase and mitochondria. 3) Finite element simulations of coupled partial differential equations using COMSOL and MATLAB. Results: Inhibition or activation of pumps on the cell membrane led to reduction or increase in aerobic glycolysis, respectively, while oxidative phosphorylation remained unchanged. These results were consistent with computational simulations of changes in short-timescale demand for energy by cell membrane processes. A specific model prediction was that the spatial distribution of ATP-producing enzymes in the glycolytic pathway must be primarily localized adjacent to the cell membrane, while mitochondria should be predominantly peri-nuclear. These predictions were confirmed experimentally. Conclusion: The results in this work support a new model for glucose metabolism in which glycolysis and oxidative phosphorylation supply different types of energy demand. Similar to power grid economics, optimal metabolic control requires the two pathways, even in normoxic conditions, to match two different types of energy demands. Cells use aerobic metabolism to meet baseline, steady energy demand and glycolytic metabolism to meet short-timescale energy demands, mainly from membrane transport activities, even in the presence of oxygen. This model provides a mechanism for the origin of the Warburg effect in cancer cells. Here, the Warburg effect emerges during carcinogenesis is a physiological response to an increase in energy demands from membrane transporters, required for cell division, growth, and migration. This work is supported by the NIH Physical Sciences in Oncology Center grant 1U54CA143970-03 and NIH R01 CA077575-10.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

A Review of Finite Element Method Models for Nuclear Graphite Applications

Graphite components serve as structural support and as a neutron moderator in multiple nuclear power stations and is also a prospective material in Generation IV reactor concepts. The environment (e.g. high temperature and intense radiation) within a graphite core changes the geometry, microstructure and material properties of the graphite components, that could limit the lifetime (i.e. safe operation) of a reactor. Some of the assessments made for graphite reactor core components include Finite Element Method (FEM) simulations. These simulations are used to estimate the stress state and strain state and probability of failure of irradiated graphite components. FEM also forms part of the validation of measurements or as a complementary technique to experimental procedures in graphite research. A comprehensive overview of FEM methodologies is provided in this review, including: FEM software, basics steps to set up a FEM model, and analytical solutions used to validate simulations for this field of study. In conclusion, the objective of this paper is to inform researchers in the different available FEM techniques and tools used in the research of nuclear graphite.

42 ENGINEERING↗

DOE OSTI2023

Finite temperature properties of uranium mononitride

Uranium mononitride (UN) is a promising nuclear fuel that combines the advantageous properties of readily used UO 2 and uranium alloys, such as high melting temperature and high uranium density, and thermal conductivity, respectively. A better understanding of UN behavior at operating temperatures can be obtained from finite temperature data, such as elastic properties. To get this information, ab initio molecular dynamics (AIMD) simulations were performed at five different temperatures using constant volume (NVT) and constant pressure (NPT) ensembles. Initially, the performance of PBE functional in reproducing experimental crystallographic properties and magnetic ordering is assessed. The finite temperature phonon dispersions are calculated using NVT simulation results, which show a softening of the phonon modes with increasing temperature. The NPT results are used to obtain the thermal expansion of UN and finite temperature electronic properties. The calculated thermal expansion is compared with our measurements using neutron diffraction. Additionally, the temperature dependent elastic properties of UN are evaluated using the strain-stress method in AIMD simulations, indicating that UN becomes softer and more compressible with increasing temperature. Also, the calculated Young’s modulus slope is in very good agreement with the experiment. The finite temperature heat capacity and electronic thermal conductivity are calculated from AIMD simulations, which are in better agreement with the experiment than the heat capacity and thermal conductivity calculated using the structures relaxed at 0K. Finally, the thermal diffusivity from AIMD has opposite temperature dependence compared to experimental results, which we argued comes from the underestimated electronic thermal conductivity.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Lieb-Robinson Bounds with Exponential-in-Volume Tails

Lieb-Robinson bounds demonstrate the emergence of locality in many-body quantum systems. Intuitively, Lieb-Robinson bounds state that, with local or exponentially decaying interactions, the correlation that can be built up between two sites separated by distance 𝑟 after a time 𝑡 decays as exp (𝑣⁢𝑡 −𝑟), where 𝑣 is the emergent Lieb-Robinson velocity. In many problems, it is important to also capture how much of an operator grows to act on 𝑟 𝑑 sites in 𝑑 spatial dimensions. Perturbation theory and cluster expansion methods suggest that, at short times, these volume-filling operators are suppressed as exp (−𝑟 𝑑 ). We confirm this intuition, showing that, for 𝑟 >𝑣⁢𝑡, the volume-filling operator is suppressed by exp (−(𝑟−𝑣⁢𝑡) 𝑑 /(𝑣⁢𝑡) 𝑑−1 ). This closes a conceptual and practical gap between the cluster expansion and the Lieb-Robinson bound. We then present two very different applications of this new bound. Firstly, we obtain improved bounds on the classical computational resources necessary to simulate many-body dynamics with error tolerance 𝜀 for any finite time 𝑡: as 𝜀 becomes sufficiently small, only 𝜀 −O⁡(𝑡 𝑑−1 ) resources are needed. A protocol that likely saturates this bound is given. Secondly, we prove that disorder operators have volume-law suppression near the “solvable (Ising) point” in quantum phases with spontaneous symmetry breaking, which implies a new diagnostic for distinguishing many-body phases of quantum matter.

computational complexity↗

DOE OSTI2018

Degradation of ILW Drums Due to Internal Metallic Corrosion - 18036

Within the British nuclear inventory, metallic Intermediate Level Waste (ILW) is encapsulated in grout and stored in stainless steel drums. Based on recent inspections held in the relevant storage facilities (Sellafield, Cumbria), a proportion of these drums have exhibited considerable distortion, raising concerns about the long-term safety of the packages. Distortion may be caused by the generation of voluminous and potentially flammable substances resulting from metallic corrosion occurring within the drums' core. Potential oxygen influx in the event of steel fracture and consequently drum's failure could potentially cause release or even ignition of the encapsulated radioactive material. The mechanical degradation of the encapsulants (stainless steel and grout) induced from the progressive corrosion of the encapsulated metallic components (and the associated volume expansion) was investigated using both Finite Element Modelling (FEM) techniques as well as experimental trials. A parametric study using simplified 3D FE models was performed to determine their structural integrity under different scenarios. Synchrotron X-Ray tomography (XRT) was used to monitor the behaviour of miniaturized ILW drum-simulants, whilst the latter were subjected to controlled accelerated corrosion in situ. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2017

Declamped Piezoelectric Coefficients in Patterned 70/30 Lead Magnesium Niobate–Lead Titanate Thin Films

Lateral subdivision of blanket piezoelectric thin films increases the functional properties through both increased domain wall mobility and declamping of the intrinsic response. This work presents the local effects of substrate declamping on the piezoelectric coefficient d 33,f of 300 nm thick, rhombohedral, {001}-oriented lead magnesium niobate–lead titanate thin films at the 70/30 composition (70PMN–30PT). Films grown by chemical solution deposition on platinized Si substrates are patterned into strip structures ranging from 0.75 to 9 µm in width. The longitudinal piezoelectric coefficient, d 33,f , is interrogated as a function of position across the patterned structures by three approaches: finite element modeling, piezoresponse force microscopy, and nanoprobe synchrotron X-ray diffraction. It is found that d 33,f increases from the clamped value of 40–50 to ≈160 pm V -1 at the free sidewall under 200 kV cm -1 excitation. The sidewalls partially declamp the piezoelectric response 500–600 nm into the patterned structure, raising the piezoelectric response at the center of features with lateral dimensions less than 1 µm (3:1 width to thickness aspect ratio). The normalized data from all three methods are in excellent agreement, with quantitative differences providing insight to the field dependence of the piezoelectric coefficient and its declamping behavior.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Simulated effect of defect volume and location on very high cycle fatigue of laser beam powder bed fused AlSi10Mg

This study quantifies the interaction between volumetric defect location and size on the very high cycle fatigue (VHCF) of laser beam powder bed fused (LB-PBF) AlSi10Mg. Crystal plasticity finite element method (CPFEM) simulations were used to investigate the effects of defect location and size on the driving force for crack initiation. The CPFEM model was calibrated against uniaxial and cyclic experimental data of LB-PBF AlSi10Mg. Defect characteristics were informed by experimental data from the specimens produced in various geometries to create realistic representative volume elements (RVEs) with equivalent volume fractions of defects. By embedding defects of varying sizes and locations within the RVEs, fatigue indicator parameters (FIPs) were calculated to analyze the impact of defects’ characteristics on fatigue performance. Different combinations of defect volume and locations were generated for various microstructure instantiations, providing insight into extreme value fatigue responses. Larger defect volumes located on free surfaces consistently generated the highest FIPs, suggesting defect size and boundary proximity intensify stress concentration effects. RVEs with multiple smaller defects produced lower FIPs than those with single large critical defects. These findings underscore the critical role of defect characteristics on fatigue life, providing a foundation for future predictive modeling in fatigue-sensitive AM applications.

AlSi10Mg↗

DOE OSTI2020

Superfluid condensate fraction and pairing wave function of the unitary Fermi gas

The unitary Fermi gas is a many-body system of two-component fermions with zero-range interactions tuned to infinite scattering length. Despite much activity and interest in unitary Fermi gas and its universal properties, there have been great difficulties in performing accurate calculations of the superfluid condensate fraction and pairing wave function. In this paper, we present auxiliary-field lattice Monte Carlo simulations using a lattice interaction which accelerates the approach to the continuum limit, thereby allowing for robust calculations of these difficult observables. As a benchmark test, we compute the ground-state energy of 33 spin-up and 33 spin-down particles. As a fraction of the free Fermi gas energy $E_{\text{FG}}$, we find $E_0/E_{\text{FG}}$ = 0.369(2), 0.372(2), using two different definitions of the finite-system energy ratio, in agreement with the latest theoretical and experimental results. We then determine the condensate fraction by measuring off-diagonal long-range order in the two-body density matrix. We find that the fraction of condensed pairs is α = 0.43(2). Further, we also extract the pairing wave function and find the pair correlation length to be $ζ_pk_F$ = 1.8(3)ℏ, where $k_F$ is the Fermi momentum. Provided that the simulations can be performed without severe sign oscillations, the methods we present here can be applied to superfluid neutron matter as well as more exotic $\textit{P}$-wave and $\textit{D}$-wave superfluids.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2016

Quantitative evaluation of an air-monitoring network using atmospheric transport modeling and frequency of detection methods

A methodology to quantify the performance of an air monitoring network in terms of frequency of detection has been developed. The methodology utilizes an atmospheric transport model to predict air concentrations of radionuclides at the samplers for a given release time and duration. Frequency of detection is defined as the fraction of “events” that result in a detection at either a single sampler or network of samplers. An “event” is defined as a release of finite duration that begins on a given day and hour of the year from a facility with the potential to emit airborne radionuclides. Another metric of interest is the network intensity, which is defined as the fraction of samplers in the network that have a positive detection for a given event. The frequency of detection methodology allows for evaluation of short-term releases that include effects of short-term variability in meteorological conditions. The methodology was tested using the U.S. Department of Energy Idaho National Laboratory (INL) Site ambient air monitoring network consisting of 37 low-volume air samplers in 31 different locations covering a 17,630 km 2 region. Releases from six major INL facilities distributed over an area of 1,435 km 2 were modeled and included three stack sources and eight ground-level sources. A Lagrangian Puff air dispersion model (CALPUFF) was used to model atmospheric transport. The model was validated using historical 125 Sb releases and measurements. Relevant one-week release quantities from each emission source were calculated based on a dose of 1.9 × 10 –4 mSv at a public receptor (0.01 mSv assuming release persists over a year). Important radionuclides considered include 241 Am, 137 Cs, 238 Pu, 239 Pu, 90 Sr, and tritium. Results show the detection frequency is over 97.5% for the entire network considering all sources and radionuclides. Network intensities ranged from 3.75% to 62.7%. Evaluation of individual samplers indicated some samplers were poorly situated and add little to the overall effectiveness of the network. As a result, using the frequency of detection methods, optimum sampler placements were simulated that could substantially improve the performance and efficiency of the network.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2014

A dynamic and ultrafast group delay tuning mechanism in two microcavities side-coupled with a waveguide system

We theoretically propose a dynamic and ultrafast group delay tuning mechanism in two microcavities side-coupled to a waveguide system through external optical pump beams. The optical Kerr effect modulation method is applied to improve tuning rate with response time of subpicoseconds or even femtoseconds. The group delay of an all-optical analog to electromagnetically induced transparency effect can be controlled by tuning either the frequency of photonic crystal microcavities or the propagation phase of line waveguide. Group delay is controlled between 5.88 and 70.98 ps by dynamically tuning resonant frequencies of the microcavities. Alternatively, the group delay is controlled between 1.86 and 12.08 ps by dynamically tuning the propagation phase of line waveguide. All observed schemes are analyzed rigorously through finite-difference time-domain simulations and coupled-mode formalism. Results show a new direction toward microstructure integration optical pulse trapping and all-optical dynamical storage of light devices in optical communication and quantum information processing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Efficient real space formalism for hybrid density functionals

We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn–Sham density functional theory (DFT). In particular, we develop an efficient representation for any function of the real space finite-difference Laplacian matrix by leveraging its Kronecker product structure, thereby enabling the time to solution of associated linear systems to be highly competitive with the fast Fourier transform scheme while not imposing any restrictions on the boundary conditions. We implement this formalism for both the unscreened and range-separated variants of hybrid functionals. We verify its accuracy and efficiency through comparisons with established planewave codes for isolated as well as bulk systems. In particular, we demonstrate up to an order-of-magnitude speedup in time to solution for the real space method. We also apply the framework to study the structure of liquid water using ab initio molecular dynamics, where we find good agreement with the literature. Overall, the current formalism provides an avenue for efficient real-space DFT calculations with hybrid density functionals.

Chemistry↗

DOE OSTI2014

SU-C-18A-04: 3D Markerless Registration of Lung Based On Coherent Point Drift: Application in Image Guided Radiotherapy

Purpose: This study evaluated a new probabilistic non-rigid registration method called coherent point drift for real time 3D markerless registration of the lung motion during radiotherapy. Method: 4DCT image datasets Dir-lab (www.dir-lab.com) have been used for creating 3D boundary element model of the lungs. For the first step, the 3D surface of the lungs in respiration phases T0 and T50 were segmented and divided into a finite number of linear triangular elements. Each triangle is a two dimensional object which has three vertices (each vertex has three degree of freedom). One of the main features of the lungs motion is velocity coherence so the vertices that creating the mesh of the lungs should also have features and degree of freedom of lung structure. This means that the vertices close to each other tend to move coherently. In the next step, we implemented a probabilistic non-rigid registration method called coherent point drift to calculate nonlinear displacement of vertices between different expiratory phases. Results: The method has been applied to images of 10-patients in Dir-lab dataset. The normal distribution of vertices to the origin for each expiratory stage were calculated. The results shows that the maximum error of registration between different expiratory phases is less than 0.4 mm (0.38 SI, 0.33 mm AP, 0.29 mm RL direction). This method is a reliable method for calculating the vector of displacement, and the degrees of freedom (DOFs) of lung structure in radiotherapy. Conclusions: We evaluated a new 3D registration method for distribution set of vertices inside lungs mesh. In this technique, lungs motion considering velocity coherence are inserted as a penalty in regularization function. The results indicate that high registration accuracy is achievable with CPD. This method is helpful for calculating of displacement vector and analyzing possible physiological and anatomical changes during treatment.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

Selecting registration schemes in case of interstitial lung disease follow-up in CT

Purpose: Primary goal of this study is to select optimal registration schemes in the framework of interstitial lung disease (ILD) follow-up analysis in CT. Methods: A set of 128 multiresolution schemes composed of multiresolution nonrigid and combinations of rigid and nonrigid registration schemes are evaluated, utilizing ten artificially warped ILD follow-up volumes, originating from ten clinical volumetric CT scans of ILD affected patients, to select candidate optimal schemes. Specifically, all combinations of four transformation models (three rigid: rigid, similarity, affine and one nonrigid: third order B-spline), four cost functions (sum-of-square distances, normalized correlation coefficient, mutual information, and normalized mutual information), four gradient descent optimizers (standard, regular step, adaptive stochastic, and finite difference), and two types of pyramids (recursive and Gaussian-smoothing) were considered. The selection process involves two stages. The first stage involves identification of schemes with deformation field singularities, according to the determinant of the Jacobian matrix. In the second stage, evaluation methodology is based on distance between corresponding landmark points in both normal lung parenchyma (NLP) and ILD affected regions. Statistical analysis was performed in order to select near optimal registration schemes per evaluation metric. Performance of the candidate registration schemes was verified on a case sample of ten clinical follow-up CT scans to obtain the selected registration schemes. Results: By considering near optimal schemes common to all ranking lists, 16 out of 128 registration schemes were initially selected. These schemes obtained submillimeter registration accuracies in terms of average distance errors 0.18 ± 0.01 mm for NLP and 0.20 ± 0.01 mm for ILD, in case of artificially generated follow-up data. Registration accuracy in terms of average distance error in clinical follow-up data was in the range of 1.985–2.156 mm and 1.966–2.234 mm, for NLP and ILD affected regions, respectively, excluding schemes with statistically significant lower performance (Wilcoxon signed-ranks test, p < 0.05), resulting in 13 finally selected registration schemes. Conclusions: Selected registration schemes in case of ILD CT follow-up analysis indicate the significance of adaptive stochastic gradient descent optimizer, as well as the importance of combined rigid and nonrigid schemes providing high accuracy and time efficiency. The selected optimal deformable registration schemes are equivalent in terms of their accuracy and thus compatible in terms of their clinical outcome.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Damage development in neutron-irradiated concrete in a test reactor: Hygro-thermal and mechanical simulations

This paper reports the development of a 3D mesoscale hygro-thermal-mechanical simulation approach to predict damage in concrete irradiated in a test reactor. This framework, developed in MOOSE, considers the effects of elevated temperature, moisture content, and high neutron fluence (energy threshold, E > 0.1 MeV) on the mortar and aggregates separately. The first-stage simulation implements hygro-thermal analysis to determine the temperature and RH inside the specimen as a function of imposed radiation energy. These are used as inputs to the second stage, which considers radiation-induced volumetric expansion (RIVE) of aggregates, and creep, shrinkage, and stress-strain response of mortar to predict the expansion, stresses, and damage in specimens made using different coarse aggregates and subjected to different irradiation times. The irradiation time-dependent damage in the mortar is expressed using an isotropic damage parameter. This multi-physics model serves as a predictive tool for damage quantification in concrete due to neutron irradiation.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Numerical Simulation of Critical Factors Controlling Heat Extraction from Geothermal Systems Using a Closed-Loop Heat Exchange Method

Closed-loop heat exchange for geothermal energy production involves injecting working fluid down a well that extends through the geothermal resource over a significant length to absorb heat by conduction through the well pipe. The well then needs to return to the surface for energy recovery and fluid re-injection to complete the cycle. We have carried out mixed convective-conductive fluid-flow modeling using a wellbore flow model for TOUGH2 called T2Well to investigate the critical factors that control closed-loop geothermal energy recovery. T2Well solves a mixed explicit-implicit set of momentum equations for flow in the pipe with full coupling to the implicit three-dimensional integral finite difference equations for Darcy flow in the porous medium. T2Well has the option of modeling conductive heat flow from the porous medium to the pipe by means of a semi-analytical solution which makes the computation very efficient because the porous medium does not have to be discretized. When the fully three-dimensional option is chosen, the porous medium is discretized and heat flow to the pipe is by conduction and convection, depending on reservoir permeability and other factors. Simulations of the closed-loop system for a variety of parameter values have been carried out to elucidate the heat recovery process. To the extent that convection may occur to aid in heat delivery to the pipe, the permeability of the geothermal reservoir, whether natural or stimulated, is an important property in heat extraction. The injection temperature and flow rate of the working fluid strongly control the ultimate energy recovery. Pipe diameter also plays a strong role in heat extraction, but is correlated with flow rate. Similarly, the choice of working fluid plays an important role, with water showing better heat extraction than CO2 for certain flow rates, while the CO2 has higher pressure at the production wellhead which can aid in surface energy recovery. In general, we find complex interactions between the critical factors that will require advanced computational approaches to fully optimize.

Oldenburg, Curtis↗

DOE OSTI2018

Modeling the diffusion of heat energy within composites of homogeneous materials using the uncertainty principle

The goal of this paper is to develop a highly accurate and efficient numerical method for the solution of a time-dependent partial differential equation with a piecewise constant coefficient, on a finite interval with periodic boundary conditions. The resulting algorithm can be used, for example, to model the diffusion of heat energy in one space dimension, in the case where the spatial domain represents a medium consisting of two homogeneous materials. The resulting model has, to our knowledge, not yet been solved in closed form through analytical methods, and is difficult to solve using existing numerical methods, thus suggesting an alternative approach. The approach presented in this paper is to represent the solution as a linear combination of wave functions that change frequencies at the interfaces between different materials. It is demonstrated through numerical experiments that using the Uncertainty Principle to construct a basis of such functions, in conjunction with a spectral method, a mathematical model for heat diffusion through different materials can be solved much more efficiently than with conventional time-stepping methods.

97 MATHEMATICS AND COMPUTING↗