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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Long-term stabilization of intensity-difference squeezing from four-wave mixing in rubidium vapor

Generation of quantum states of light through off-resonance four-wave mixing in rubidium vapor is a straightforward and well-established technique. However, achieving a sufficiently high and consistent level of intensity difference squeezing (IDS) and intrinsic quantum correlations between photon pairs over an extended timescale, necessary for quantum-light-based nonlinear optical spectroscopy and microscopy, remains challenging and largely unexplored. Here, we report a simple stabilization method combining an active periodic laser frequency retuning with an automatic control algorithm based on quantitatively assessing the factors affecting the IDS level and squeezed light intensity. Validation of our method was performed by acquiring data over a 5-hour period, and the results demonstrate a remarkably stable squeezing level of -7.8 dB in combination with a > 4× reduction of the standard deviation of IDS level from 0.46 dB to 0.10 dB. The achieved stabilization further enables us to quantitatively assess the IDS reduction due to the scattering in a polystyrene bead suspension as a function of sample transmission. Our approach should enable a variety of applications requiring an extended squeezing stability over multiple hours, especially for those following biological processes and chemical reactions in real time.

Allen, Christian Harry [Oak Ridge National Laborat↗
DOE OSTI2019

A massively-parallel, unstructured overset method to simulate moving bodies in turbulent flows

An unstructured overset method capable of performing direct numerical simulation (DNS) and large eddy simulation (LES) of many (O(10 5 )) moving bodies, utilizing many computational cores (O(10 5 )), in turbulent, incompressible fluid flow is presented. Unstructured meshes are attached to bodies and placed within a fixed background domain. Body meshes are allowed to arbitrarily overlap and move throughout the domain. Within each mesh a high resolution, unstructured, non-dissipative finite volume method is used to solve for the flow field. Boundary conditions for each mesh are provided by interpolation from flow solutions on overlapping meshes. When many unstructured meshes of different resolution overlap, care is required in the connection between the different flow solutions. An interpolant is created which seeks to preserve volume conservation of flow quantities between meshes regardless of overlapping mesh differences. An implicit fractional step method is used for time advancement, requiring the calculation of a predicted fluid velocity and corrector pressure field. For the predictor step, the resulting interpolation is directly introduced into the implicit equations for the predicted flow field. For the corrected pressure field, the continuity between meshes is weakly enforced using a penalty formulation. The pressure formulation is symmetric, positive-definite and non-singular resulting in a formulation which is readily solvable using traditional iterative matrix inversion techniques. An Arbitrary Euler-Lagrangian (ALE) method coupled to a 6 degrees of freedom rigid body equation system (6-DOF) is used for body motion. For rotation, a quaternion representation is used to solve Euler's equations of rigid body motion. A linear spring damper model, which uses geometry information readily available from the overset assembly process, is used for collisions. Validation of the method for canonical flow fields is presented including assessment of order of accuracy and kinetic energy conservation properties. Particle-resolved direct numerical simulation (PR-DNS) of single particles in various flow fields are presented for validation. PR-DNS results of 50,000 spherical particles freely moving within turbulent channel flow are shown as a demonstration of the method at full scale. LES results of a marine propeller under crashback conditions are shown to demonstrate the ability to simulate highly unsteady turbulent flows over complex, moving geometries.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Sharp front tracking with geometric interface reconstruction

Here, this paper presents a novel sharp front-tracking method designed to address limitations in classical front-tracking approaches, specifically their reliance on smooth interpolation kernels and extended stencils for coupling the front and fluid mesh. In contrast, the proposed method employs exclusively sharp, localized interpolation and spreading kernels, restricting the coupling to the interfacial fluid cells–those containing the interface/front. This localized coupling is achieved by integrating a divergence-preserving velocity interpolation method with a piecewise parabolic interface calculation (PPIC) and a polyhedron intersection algorithm to compute the indicator function and local interface curvature. Surface tension is computed using the Continuum Surface Force (CSF) method, maintaining consistency with the sharp representation. Additionally, we propose an efficient local roughness smoothing implementation to account for surface mesh undulations, which is easily applicable to any triangulated surface mesh. Building on our previous work, the primary innovation of this study lies in the localization of the coupling for both the indicator function and surface tension calculations. By reducing the interface thickness on the fluid mesh to a single cell, as opposed to the 4–5 cell spans typical in classical methods, the proposed sharp front-tracking method achieves a highly localized and accurate representation of the interface. This sharper representation mitigates parasitic currents and improves force balancing, making it particularly suitable for scenarios where the interface plays a critical role, such as microfluidics, fluid-fluid interactions, and fluid-structure interactions. The proposed method is comprehensively validated and tested on canonical interfacial flow problems, including stationary and translating Laplace equilibria, oscillating droplets, and rising bubbles. The presented results demonstrate that the sharp front-tracking method significantly outperforms the classical approach in terms of accuracy, stability, and computational efficiency. Notably, parasitic currents are reduced by approximately two orders of magnitude and stable results are obtained for parameter ranges where classical front tracking fails to converge.

42 ENGINEERING↗
DOE OSTI2020

A remapping scheme for history-dependent material state variables

Here, we present an interpolation scheme for use with material models involving history-dependent state variables. The interpolation scheme is based on the solution of a constrained optimization problem, to identify the smoothest monotone curve which produces an admissible solution. Unlike classical schemes used for transport equations, the proposed methodology accounts for the interdependence of the history variables and produces admissible interpolations of the material's state variables. After introducing a general solution scheme for the problem, a simplified and more computationally efficient method is derived. Finally, as a validation problem for the proposed methods, we consider the advection of internal state variables belonging to material models with highly nonlinear yield surfaces.

42 ENGINEERING↗
DOE OSTI2018

QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater-Jastrow type trial wave functions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit (CPU) and graphical processing unit (GPU) systems. We detail the program’s capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://www.qmcpack.org.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Stochastic Richardson Extrapolation Based Numerical Error Estimation for Kinetic Plasma Simulations

We present a numerical error estimation technique specifically formulated to deal with stochastic code output with multiple discretization parameters. This method is based on multiple fits to an error model with arbitrary convergence rates and cross-coupling terms, performed using nonlinear optimization. The fitting approach varies by the type of residual norm which influences the importance of outliers, and weights which influences the relative importance of data points in the coarse and refined regions of discretization parameter space. To account for the influence of stochastic noise, these fits are performed on multiple bootstrap values based on the underlying response data set. Using an automated discretization domain selection scheme, the fits are performed on a series of reduced sets of discretization levels in order to find an optimal fully-converged result estimate in the minimum variance sense; this automated approach enables straightforward analysis of multiple quantities of interest and/or time and spatially-dependent response data. The overall numerical error analysis method is useful for verification and validation problems for stochastic simulation methods and forms a key component in the overall uncertainty quantification process. The method was demonstrated for steady and unsteady electron diode problems simulated using a particle-in-cell kinetic plasma code, demonstrating excellent results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Destructive Analysis of TRISO Particles: Crush/Burn/Leach Followed by Davies-Gray Titration and IDMS

The accurate accounting of nuclear materials is a cornerstone of international nuclear safeguards. One emerging challenge in this domain is the fabrication of TRIstructural ISOtropic (TRISO) particle fuels. Although these innovative fuel forms are critical for advanced reactor applications, their robust refractory ceramics and coating compositions present significant obstacles to destructive analysis (DA) methods. Ensuring full and quantitative recovery from these particles is essential for accurate mass accountancy. The current study was initiated to address these challenges, first by validating a previously established destructive method developed by Oak Ridge National Laboratory (ORNL) for the quantitative recovery of uranium from TRISO particles and then following that process with uranium content determination through isotope dilution mass spectrometry (IDMS) and Davies-Gray titration. This study expands on the scope of a digestive method that was developed under the Advanced Gas Reactor Fuel Development and Qualification program and is currently implemented in both the Coated Particle Fuel Development Laboratory and Irradiated Fuels Examination Laboratory at ORNL. The success of the previous Advanced Gas Reactor work relied on developing a DA method to evaluate the fabrication process and reactor experiments. The methodology described in this report was designed to rigorously investigate the efficacy of the crush/burn/leach sample preparation of TRISO particles; it aims to quantify uranium recovery while also assessing the effects of TRISO constituents (e.g., silicon and zirconium) on analytical precision and accuracy. By comparing the results from the titration method and IDMS, we sought to determine whether existing analytical procedures accepted by the International Atomic Energy Agency (IAEA) could be effectively translated to TRISO fuel forms. The team employed an approach that involved processing replicate TRISO samples, optimizing the milling (i.e., crushing) step and performing serial leaches. The elemental composition of the analytical samples was examined to prepare for interference studies in the second year of this project. The integration of gamma spectrometry to verify residual uranium activity further strengthened the validation. Statistical methods were applied to the collected data to evaluate the uncertainties arising from sampling, sample preparation and uranium quantification. These uncertainties were then compared to the IAEA’s international target values (ITVs). Additional data collected in upcoming project work will strengthen the uncertainty estimates. Ultimately, it is hoped that this project will contribute materially to the body of work related to characterization of TRISO based fuels for the purpose of material accountancy and its applications to international safeguards.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

A Real-Time Degradation Estimation Approach for Batteries in PV and Battery Hybrid Plant Operation

Conventional cyclic degradation assessment for batteries is often limited in its ability to provide real-time degradation information during operation, because the estimation of degradation is commonly performed after a specific evaluation period. Modified methods can provide real-time evaluation but at the cost of high computation complexity. This paper proposes a novel estimation method that addresses these limitations. It efficiently determines the incremental degradation of any two consecutive state-of-charge (SOC) samples during battery operation, thus enabling real-time estimation. To validate the proposed method, measurement data from lithium-ion phosphate (LFP) battery testing was adopted, and the results were compared with the conventional model and the measured capacity. The results demonstrate accuracy over the evaluation period in terms of cumulative degradation, and a reduced computation cost compared with other methods. This approach has benefits in various applications, especially in cases where batteries experience irregular charging and discharging stress cycles such as PV and battery hybrid plants.

Wang, Shumeng↗
DOE OSTI2017

Hybrid Gamma Emission Tomography for the Verification of Unirradiated Fuel: A Viability Study

Current International Atomic Energy Agency (IAEA) methodologies for the verification of fresh low-enriched uranium (LEU) and mixed oxide (MOX) fuel assemblies are volume-averaging methods that lack sensitivity to individual pins. Further, as unirradiated fuel assemblies become more and more complex (e.g., heavy gadolinium loading, high degrees of axial and radial variation in fissile concentration), the accuracy of current IAEA instruments degrades and measurement time increases. Particularly in light of the fact that no special tooling is required to remove individual pins from modern fuel assemblies, new capabilities for the verification of unirradiated (i.e., fresh LEU and MOX) assemblies are needed to ensure that fissile material has not been diverted. Passive gamma emission tomography has demonstrated potential to provide pin-level verification of spent fuel, but gamma-ray emission rates from unirradiated fuel emissions are significantly lower, precluding purely passive tomography methods. The work presented here introduces the concept of Hybrid Gamma Emission Tomography (HGET) for verification of unirradiated fuels, in which a neutron source is used to actively interrogate the fuel assembly and the resulting gamma-ray emissions are imaged using tomographic methods to provide pin-level verification of fissile material concentration. This paper describes the status of a viability study on the HGET concept, including: envisioned use-case scenarios and corresponding definitions of fuel assemblies; modeling framework based on Monte Carlo and deterministic transport methods, and its validation; quantitative assessment of candidate HGET signatures with a focus on prompt fission gamma rays and delayed fission gamma rays; a nominal HGETv1 instrument design; candidate HGET-specific tomographic reconstruction methods that fully incorporate declared information; and examples of simulation-based predictions of HGET performance.

Miller, Erin A.↗
DOE OSTI2022

Validation of earthquake ground-motion models in southern California, USA, using precariously balanced rocks

Accurate estimates of earthquake ground shaking rely on uncertain ground-motion models derived from limited instrumental recordings of historical earthquakes. A critical issue is that there is currently no method to empirically validate the resultant ground-motion estimates of these models at the timescale of rare, large earthquakes; this lack of validation causes great uncertainty in ground-motion estimates. Here, we address this issue and validate ground-motion estimates for southern California utilizing the unexceeded ground motions recorded by 20 precariously balanced rocks. We used cosmogenic 10Be exposure dating to model the age of the precariously balanced rocks, which ranged from ca. 1 ka to ca. 50 ka, and calculated their probability of toppling at different ground-motion levels. With this rock data, we then validated the earthquake ground motions estimated by the Uniform California Earthquake Rupture Forecast, Version 3 (UCERF3) seismic-source characterization and the Next Generation Attenuation (NGA)-West2 ground-motion models. We found that no ground-motion model estimated levels of earthquake ground shaking consistent with the observed continued existence of all 20 precariously balanced rocks. The ground-motion model I14 estimated ground-motion levels that were inconsistent with the most rocks; therefore, I14 was invalidated and removed. At a 2475 year mean return period, the removal of this invalid ground-motion model resulted in a 2−7% reduction in the mean and a 10−36% reduction in the 5th−95th fractile uncertainty of the ground-motion estimates. Our findings demonstrate the value of empirical data from precariously balanced rocks as a validation tool for removing invalid ground-motion models and, in turn, reducing the uncertainty in earthquake ground-motion estimates.

Geology↗
DOE OSTI2018

Combination of thermal and electric properties’ measurement techniques in a single setup suitable for radioactive materials in controlled environments and based on the 3 ω approach

We have designed and developed a new experimental setup, based on the 3 Omega method, to measure thermal conductivity, heat capacity and electrical resistivity of variety of samples in a broad temperature range (2 to 600 K) and under magnetic fields up to 9 T. The validity of this method is tested by measuring various kinds of metallic (copper, platinum and constantan) and insulating (SiO 2 ) materials, which have a wide range of thermal conductivity values (1-400 Wm -1 K -1 ). We have successfully employed this technique for measuring thermal conductivity of two actinide single crystals, uranium dioxide and uranium nitride. Thus, this new experimental approach for studying nuclear materials will help to advance reactor fuel development and understanding. Here, we have also shown that this experimental setup can be adapted to Quantum Design PPMS measurement environment and/or cryocooler systems.

3 Omega Method↗
DOE OSTI2019

Fluctuations and phase transitions of uniaxial and biaxial liquid crystals using a theoretically informed Monte Carlo and a Landau free energy density

In this work, we explore fluctuations during phase transitions of uniaxial and biaxial liquid crystals using a phenomenological free energy functional. We rely on a continuum-level description of the liquid crystal ordering with a tensorial parameter and a temperature dependent Landau polynomial expansion of the tensor's invariants. The free energy functional, over a three-dimensional periodic domain, is integrated with a Gaussian quadrature and minimized with a theoretically informed Monte Carlo method. We reconstruct analytical phase diagrams, following Landau and Doi 's notations, to verify that the free energy relaxation reaches the global minimum. Importantly, our relaxation method is able to follow the thermodynamic behavior provided by other non-phenomenological approaches; we predict the first order character of the isotropic-nematic transition, and we identify the uniaxial-biaxial transition as second order. Finally, we use a finite-size scaling method, using the nematic susceptibility, to calculate the transition temperatures for 4-Cyano-4'-pentylbiphenyl (5CB) and N-(4-methoxybenzylidene)-4-butylaniline (MBBA). Our results show good agreement with experimental values, thereby validating our minimization method. Our approach is an alternative towards the relaxation of temperature dependent continuum-level free energy functionals, in any geometry, and can incorporate complicated elastic and surface energy densities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Simulating the universe(s) III: observables for the full bubble collision spacetime

This is the third paper in a series establishing a quantitative relation between inflationary scalar field potential landscapes and the relic perturbations left by the collision between bubbles produced during eternal inflation. We introduce a new method for computing cosmological observables from numerical relativity simulations of bubble collisions in one space and one time dimension. This method tiles comoving hypersurfaces with locally-perturbed Friedmann-Robertson-Walker coordinate patches. The method extends previous work, which was limited to the spacetime region just inside the future light cone of the collision, and allows us to explore the full bubble-collision spacetime. We validate our new methods against previous work, and present a full set of predictions for the comoving curvature perturbation and local negative spatial curvature produced by identical and non-identical bubble collisions, in single scalar field models of eternal inflation. In both collision types, there is a non-zero contribution to the spatial curvature and cosmic microwave background quadrupole. Some collisions between non-identical bubbles excite wall modes, giving extra structure to the predicted temperature anisotropies. We comment on the implications of our results for future observational searches. For non-identical bubble collisions, we also find that the surfaces of constant field can readjust in the presence of a collision to produce spatially infinite sections that become nearly homogeneous deep into the region affected by the collision. Contrary to previous assumptions, this is true even in the bubble into which the domain wall is accelerating.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

A Three-Stage Enhanced Reactive Power and Voltage Optimization Method for High Penetration of Solar

This paper presents a three-stage enhanced volt/var optimization method to stabilize voltage fluctuations in transmission networks by optimizing the usage of reactive power control devices. In contrast with existing volt/var optimization algorithms, the proposed method optimizes the voltage profiles of the system, while keeping the voltage and real power output of the generators as close to the original scheduling values as possible. This allows the method to accommodate realistic power system operation and market scenarios, in which the original generation dispatch schedule will not be affected. The proposed method was tested and validated on a modified IEEE 118-bus system with photovoltaic data.

photovoltaic, Volt/Var Control, indexes, simulatio↗
DOE OSTI2021

Optimized pulsed sideband cooling and enhanced thermometry of trapped ions

Resolved sideband cooling is a standard technique for cooling trapped ions below the Doppler limit to near their motional ground state. Yet the most common methods for sideband cooling implicitly rely on low Doppler-cooled temperatures and tightly confined ions and they cannot be optimized for different experimental conditions. Here we introduce a framework which calculates the fastest possible pulsed sideband cooling sequence for a given number of pulses and set of experimental parameters and we verify its improvement compared to traditional methods using a trapped 171 Yb + ion. After extensive cooling, we find that the ion motional distribution is distinctly nonthermal and thus not amenable to standard thermometry techniques. We therefore develop and experimentally validate an improved method to measure ion temperatures after sideband cooling. These techniques will enable more efficient cooling and thermometry within trapped-ion systems, especially those with high initial temperatures or spatially extended ion wave packets.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Resolving local structural motifs across the phase evolution of zinc titanates with computational x-ray absorption spectroscopy

Resolving the local structure motifs that characterize phase evolution as a function of composition is a key challenge in structure characterization of complex materials. Here, in this study, we combine first-principles simulations and x-ray absorption near-edge structures (XANES) analysis to gain insights into the structure evolution revealed by measurements across a combinatorial zinc titanate thin film, which was grown with smoothly varying composition over a wide range of the Ti:Zn ratio. Specifically, we propose a cluster blind-signal-separation (cBSS) method for XANES spectral analysis based on a library of the structures and spectra of representative local motifs. In addition to motifs from zinc titanate crystals, two types of Ti-defect models constructed in this study are key to the understanding of the structure characteristics in the Zn-rich region. The cBSS method makes use of both spectral clustering of the simulated site-XANES spectra library and the BSS procedure to construct high-fidelity spectral basis functions from an experimental spectral sequence. The method provides a rigorous measure of the spectral sensitivity and basis completeness. The results of the XANES analysis are corroborated with other experimental modalities, including x-ray diffraction and spectroscopic ellipsometry, to validate the cBSS method. The calculated motif weights resulting from fitting the XANES spectra with the cBSS basis probe the atomic structure characteristics of both crystalline and amorphous phases as a function of the Ti/Zn composition. The insights of the local structure motif evolution are pivotal to the understanding of the nonmonotonic trend in the optical gap, which may lead to potential applications through tuning the optical properties of zinc titanate. The workflow of the XANES spectral analysis developed in this work can be generalized to construct the structure-property relationship in a broad material space.

36 MATERIALS SCIENCE↗
DOE OSTI2014

WE-G-18A-03: Cone Artifacts Correction in Iterative Cone Beam CT Reconstruction

Purpose: For iterative reconstruction (IR) in cone-beam CT (CBCT) imaging, data truncation along the superior-inferior (SI) direction causes severe cone artifacts in the reconstructed CBCT volume images. Not only does it reduce the effective SI coverage of the reconstructed volume, it also hinders the IR algorithm convergence. This is particular a problem for regularization based IR, where smoothing type regularization operations tend to propagate the artifacts to a large area. It is our purpose to develop a practical cone artifacts correction solution. Methods: We found it is the missing data residing in the truncated cone area that leads to inconsistency between the calculated forward projections and measured projections. We overcome this problem by using FDK type reconstruction to estimate the missing data and design weighting factors to compensate the inconsistency caused by the missing data. We validate the proposed methods in our multi-GPU low-dose CBCT reconstruction system on multiple patients' datasets. Results: Compared to the FDK reconstruction with full datasets, while IR is able to reconstruct CBCT images using a subset of projection data, the severe cone artifacts degrade overall image quality. For head-neck case under a full-fan mode, 13 out of 80 slices are contaminated. It is even more severe in pelvis case under half-fan mode, where 36 out of 80 slices are affected, leading to inferior soft-tissue delineation. By applying the proposed method, the cone artifacts are effectively corrected, with a mean intensity difference decreased from ∼497 HU to ∼39HU for those contaminated slices. Conclusion: A practical and effective solution for cone artifacts correction is proposed and validated in CBCT IR algorithm. This study is supported in part by NIH (1R01CA154747-01)

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Method for estimating the propagation direction of a coherent plasma structure using a one-dimensional diagnostic array

This article proposes a new method to evaluate basic characteristics of the dynamics of a coherent plasma structure (blob). With this method, one can evaluate the propagation angle of a blob in a two-dimensional plasma cross section as well as the blob velocity, size, and amplitude from one-dimensional data. The method is applied to blob measurements from the Lithium beam emission spectroscopy system in ASDEX-Upgrade. Statistical features of the observed blob velocities, angles of propagation, blob sizes, and amplitudes are discussed. The validity of the method is examined by comparing two values of the propagation angle that are evaluated in an independent manner.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗