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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Advanced modeling and simulation of research reactors using dynamic mode decomposition

Full text of publication follows. Due to the ever-increasing safety requirements, the current trend of nuclear reactor analysis is shifting towards high-fidelity multi-physics models, which have a very high computational cost and modelling complexity. As the cost of even a single model run makes it impossible to analyse the behaviour and performance of these models on large-scale commercial plants, it has become even more significant to provide suitable benchmarks to validate and test them extensively. In this sense, research reactors offer a promising solution for the initial validation of high-fidelity models, as they are significantly smaller than commercial reactors and their characteristics are well known. In particular, the reactors of the TRIGA family have been used to assess and validate models and methods for Generation-IV designs, as they have some similar features (such as the dominance of natural convection as cooling mechanism and the difficulties in performing sub-channel analysis using standard codes). Still, the computational requirements of high-fidelity models make them unsuitable for real-time analysis, even following their assessment on research reactors. In this sense, Model Order Reduction (MOR) techniques give an additional strategy to reduce the computational cost of high-fidelity models (whilst preserving sufficient accuracy). In particular, this work focuses on Dynamic Mode Decomposition (DMD), a non-intrusive MOR technique that aims at representing models with explicit temporal dynamics by extracting the time-varying characteristics and the governing structures based only on a set of available data, thus without needing any underlying knowledge of the governing equations. In addition, DMD also computes a low-dimensional surrogate of the dynamic matrix of the system, making it suited for stability analysis and real-time evaluations. This work focuses on the application and validation of the DMD method on the Computational Fluid-Dynamics (CFD) model TRIGA Mark II reactor, also discussing in detail the potentiality of this algorithm as an advanced modelling tool for nuclear reactor analysis. (author)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS2021

Quantifying and Characterizing Striping of Microwave Humidity Sounder with Observation and Simulation

Striping has been observed in the MetOp-A Microwave Humidity Sounder (MHS) data since its degradation in November 2018. However, accurate striping quantification and characterization remain challenging due to the large scene dynamics observed at W/G bands of MHS. Here we have developed a set of novel algorithms for striping quantification, decomposition, characterization, and simulation. Our algorithm extracts striping from the warm-load and cold-space scenes that are relatively stable. We break down the striping into two parts of thermal and 1/f noise and quantify their absolute magnitude and relative ratio. We found a significant increase in striping at 157 GHz that has more than quadrupled by October 2019 relative to its normal level. Regardless of the degradation, the ratio of thermal and 1/f noise remains the same. Our simulation reproduces all the characteristics of striping against observation. It is shown that 1/f noise generates sharp, non-periodic stripes, while thermal noise also generates stripes but with smoother band features. The latter is due to the periodic calibration that has a chopping effect. The striping percentage, defined as the ratio of 1/f to total noise, shows no dependence on the scene temperature. Striping is pronounced not only in 157 GHz but also in 89 and190 GHz with the striping percentage over 50%, while lower in183 GHz of 20%. The results provide insights for quantifying and understanding striping. Our algorithm can be applied to other radiometers and to simulate striping for evaluating its impact in data assimilation and science products.

John Xun Yang↗
DOE OSTI2023

CORPSE model with litter decomposition parameters derived from the LIDET dataset

This is a version of the CORPSE model (Carbon, Organisms, Rhizosphere and Protection in the Soil Environment, Sulman et al. 2014) that uses litter decomposition parameters derived from a modified Monte Carlo simulation using the LIDET litter decomposition dataset (Long-term Intersite Decomposition Experiment Team, Harmon 2013). The code also includes the Baseline parameters, and the eight other best parameter sets identified in a modified Monte Carlo simulation. Related publication:Juice, S.M., Ridgeway, J.R., Hartman, M.D., Parton, W.J., Berardi, D.M., Sulman, B.N., Allen, K.E., & Brzostek, E.R. Reparameterizing litter decomposition using a simplified Monte Carlo method improves litter decay simulated by a microbial model and alters bioenergy soil carbon estimates. Description of files:The folder "Input Files" contains one folder for each LIDET site with data necessary to run the model. Note that "(site)" in the filenames below indicates where the LIDET site code appears (see Table 1 for site codes). Data streams include: CORPSE_full_spinup_litter.csv, CORPSE_full_spinup_rhizo.csv, CORPSE_full_spinup_bulk.csv, litterbag_init_100g_6spp.csv: initial C and N (kg C or N/m2) pool values for each soil layer, the litterbag_init_100_6spp.csv file is for the litterbag layer and is the same file for all sites. All initial C and N files have the same columns (Column - Description - Units) uFastC - Unprotected fast decomposing carbon - kg carbon/m2 uSlowC - Unprotected slow decomposing carbon - kg carbon/m2 uNecroC - Unprotected necromass carbon - kg carbon/m2 pFastC - Protected fast decomposing carbon - kg carbon/m2 pSlowC - Protected slow decomposing carbon - kg carbon/m2 pNecroC - Protected necromass carbon - kg carbon/m2 livingMicrobeC - Carbon in living microbial biomass - kg carbon/m2 uFastN - Unprotected fast decomposing nitrogen - kg nitrogen/m2 uSlowN - Unprotected slow decomposing nitrogen - kg nitrogen/m2 uNecroN - Unprotected necromass nitrogen - kg nitrogen/m2 pFastN - Protected fast decomposing nitrogen - kg nitrogen/m2 pSlowN - Protected slow decomposing nitrogen - kg nitrogen/m2 pNecroN - Protected necromass nitrogen - kg nitrogen/m2 inorganicN - Inorganic nitrogen - kg nitrogen/m2 CO2 - Carbon in carbon dioxide - kg carbon/m2 livingMicrobeN - Nitrogen in living microbial biomass - kg nitrogen/m2 soilT (site) DOY274start.csv: Average daily soil temperature (oC) interpolated from previously calculated monthly values used in DayCent LIDET simulations (Bonan et al., 2013). soilT (site) DOY274start.csv: Average daily soil volumetric water content (VWC) scalar interpolated from previously calculated monthly values used in DayCent LIDET simulations (Bonan et al., 2013). litter production.csv: Average daily litter production values for each site, data sources listed in Table S3 of related publication. litter (site) CN.csv: C:N ratio for each species from LIDET dataset (Table 2, Harmon 2013). (site).csv: Table indicating number of observations for each species decomposed at each site. Instructions: Save the model code ("CORPSE_LIDET.R") and "Input Files" folder in the same folder. Also make a folder for the model output (e.g., "results_Baseline") in the same folder. Set the working directory (setwd) in the model code to the folder with the files saved in step #1. Select the parameter set to use for the litter and litterbag compartments, comment out all other parameter sets. Run code. Output will be saved in the folder made in step 1. Output destination can be changed as necessary in code section called "Running the model." Table 1 LIDET sites and site codes used in model files. Site Code - Site AND - H.J. Andrews Experimental Forest BNZ - Bonanza Creek Experimental Forest BSF - Blodgett Research Forest CDR - Cedar Creek Natural History Area CPR - Central Plains Experimental Range HBR - Hubbard Brook Experimental Forest HFR - Harvard Forest JUN - Juneau KBS - Kellogg Biological Station KNZ - Konza Prairie Research Natural Area NWT - Niwot Ridge/Green Lakes Valley OLY - Olympic National Park OLY Conifer forest SEV - Sevilleta National Wildlife Refuge SMR - Santa Margarita Ecological Reserve UFL - University of Florida VCR - Virginia Coast Reserve Table 2 LIDET species and species codes used in model files (6 common species). Species - Species Code Sugar maple (Acer saccharum) - ACSA Drypetes (Drypetes glauca) - DRGL Red pine (Pinus resinosa) - PIRE Chestnut oak (Quercus prinus) - QUPR Western redcedar (Thuja plicata) - THPL Wheat (Triticum aestivum) - TRAE References:Bonan, G. B., Hartman, M. D., Parton, W. J., & Wieder, W. R. (2013). Evaluating litter decomposition in earth system models with long-term litterbag experiments: an example using the Community Land Model version 4 (CLM4). Global Change Biology, 19(3), 957-974. https://doi.org/https://doi.org/10.1111/gcb.12031 Harmon, M. (2013). LTER Intersite Fine Litter Decomposition Experiment (LIDET), 1990 to 2002. Long-Term Ecological Research. Forest Science Data Bank, Corvallis, OR. [Data set]. Accessed http://andlter.forestry.oregonstate.edu/data/abstract.aspx?dbcode=TD023. https://doi.org/10.6073/pasta/f35f56bea52d78b6a1ecf1952b4889c5. Sulman, B. N., Phillips, R. P., Oishi, A. C., Shevliakova, E., & Pacala, S. W. (2014). Microbe-driven turnover offsets mineral-mediated storage of soil carbon under elevated CO2. Nature Climate Change, 4, 1099 - 1102. https://doi.org/10.1038/nclimate2436

Juice, Stephanie↗
DOE OSTI2021

Error-controlled, progressive, and adaptable retrieval of scientific data with multilevel decomposition

Extreme-scale simulations and high-resolution instruments have been generating an increasing amount of data, which poses significant challenges to not only data storage during the run, but also post-processing where data will be repeatedly retrieved and analyzed for a long period of time. The challenges in satisfying a wide range of post-hoc analysis needs while minimizing the I/O overhead caused by inappropriate and/or excessive data retrieval should never be left unmanaged. In this paper, we propose a data refactoring, compressing, and retrieval framework capable of 1) fine-grained data refactoring with regard to precision; 2) incrementally retrieving and recomposing the data in terms of various error bounds; and 3) adaptively retrieving data in multi-precision and multi-resolution with respect to different analysis. With the progressive data re-composition and the adaptable retrieval algorithms, our framework significantly reduces the amount of data retrieved when multiple incremental precision are requested and/or the downstream analysis time when coarse resolution is used. Experiments show that the amount of data retrieved under the same progressively requested error bound using our framework is 64% less than that using state-of-the-art single-error-bounded approaches. Parallel experiments with up to 1, 024 cores and ~ 600 GB data in total show that our approach yields 1.36× and 2.52× performance over existing approaches in writing to and reading from persistent storage systems, respectively.

Liang, Xin↗
NASA NTRS1991

Kinematic domain decomposition for boundary-motion-induced flow simulations

A method is developed to solve the unsteady Navier-Stokes equations on a composite grid, which consists of subdomain grids moving with respect to each other. These subdomains are structured grids with different topologies. This method eliminates assuming the moving components to be instantaneously stationary, where deciding on the particular frozen instants is difficult and affects the solution adversely. Moreover, this method captures the boundary-motion-induced flow component. The method is demonstrated through a transonic flow past an airfoil, which experiences a combined motion of pitching and plunging. An O-grid around the airfoil is overlapped on a fine Cartesian grid, which is zonally embedded in a coarse Cartesian grid. The coarse grid is stationary but the other two grids are plunging. Only the O-grid is also sinusoidally pitching. The results are compared successfully with the experimental data.

Baysal, Oktay↗
NASA NTRSDate not supplied

Marangoni effect and its potential utilization in supporting lunar habitats and other extraterrestrial endeavors

Tears of wine is a phenomenon frequently observed as a ring of wine formed near the top of the glass generates droplets that fall back into the wine. This phenomenon can be explained by the Marangoni effect driven by the surface tension created via gradient on concentration and temperature along with the interface between two phases. Besides being observed while drinking wine, the Marangoni effect is crucial for welding metals, manufacturing integrated circuits, and growing crystals; the Marangoni effect might be also crucial in supporting lunar habitats and other extraterrestrial endeavors as vacuum and reduced gravity are expected to augment the Marangoni effect on extraterrestrial molten soil leading to sustainable extraterrestrial in-situ resources utilization (ISRU). Preliminary Marangoni effect assessment on molten lunar regolith was conducted via JSC-1A lunar regolith simulant under vacuum yielding a spontaneous upwards migration of a uniform molten thin-film front that climbed the crucible wall covering the entire wall’s surface and reaching the crucible’s top end. A temperature gradient within the melt’s bulk and along the crucible’s wall generates a surface tension large enough not only to form a meniscus within the three-phase junction (crucible’s wall, bulk melt, and vacuum) but also to supersede the gravitational force to create the upwards migration of a thin film front originated on the meniscus. The observed extensive wettability of the melt with the crucible surface, an additional key factor besides surface tension necessary to sustain upwards migration, is atypical to what it has been witnessed on molten JSC-1A lunar regolith simulant under non-vacuum conditions and smaller sample sizes. The unique formation and self-migration of a thin-film front could enable key ISRU processes such as thin-film coating, crystal growth, and feedstock generation for additive 3D printing. Further assessment on the higher-temperature vacuum-driven decomposition of the uniform thin-film front as it climbed the crucible’s wall revealed a significant decomposition of various simulant’s metal-oxide components into their respective oxygen and metal elements strengthening the feasibility of extraterrestrial generation and fractional separation of oxygen and metals/alloys with none or minimal need for terrestrial precursors. The Marangoni effect assessment on molten JSC-1A lunar regolith simulant clearly opens novel pathways in future extraterrestrial ISRU endeavors including manufacturing and mining. Extraterrestrial mining will require an operational approach completely different from the terrestrial one that heavily relies on not only mechanical excavation and transportation but also post-processing; an in-situ all-in-one process might be feasible via these two coupled phenomena, self-migration and decomposition.

J A Dominguez↗
NASA NTRS1994

Simulations of bypass transition for spatially evolving disturbances

The spatial evolution of disturbances in plane Poiseuille flow and zero pressure gradient boundary layer flow is considered. For disturbances governed by the linearized equations, potential for significant transient growth of the amplitude is demonstrated. The maximum amplification occurs for disturbances with zero or near zero frequencies. Spatial numerical simulations of the transition scenario involving a pair of oblique waves has been conducted for both flows. A fully spectral solver using a simple but efficient fringe region technique allowed the flows to be computed with high resolution into the fully turbulent domain. A modal decomposition of the simulation results indicates that non-linear excitation of the transient growth is responsible for the rapid emergence of low-frequency structures. Physically, this corresponds to streaky flow structures, as seen from the results of a numerical amplitude expansion. Thus, this spatial transition scenario has been found to be similar to the corresponding temporal one. In the boundary layer simulations the streaks are seen to break down from what appears to be a secondary instability.

Lundbladh, A.↗
DOE OSTI2023

Ectomycorrhizal effects on decomposition are highly dependent on fungal traits, climate, and litter properties: A model-based assessment

It has been proposed that competition between ectomycorrhizal (ECM) fungi and free-living saprotrophs for resources like nitrogen (N) slows decomposition and increases the soil carbon storage in ECM ecosystems compared to arbuscular (AM) ecosystems. However, empirical evidence for the generality of such ECM effects is equivocal, and confounding mechanisms have been proposed that affect the magnitude and direction of ECM effects on soil carbon. Here, for this work, we conduct a theoretical modeling experiment, where we explicitly incorporate mycorrhizal processes into the Carbon, Organisms, Rhizosphere, and Protection in the Soil Environment (CORPSE) model. We use the model to explore the conditions under which ECM N acquisition processes can induce stronger saprotrophic N limitation and result in slower decomposition rates and greater soil organic carbon accumulation compared to AM processes. We found that the ECM fungi more strongly inhibited decomposition when litter inputs were N-depleted and relatively recalcitrant and when ECM fungi possessed a strong capacity to mine N from both recalcitrant soil organic matter and microbial necromass. Climate and seasonality also played a role as the ECM competition effect was strongest at low mean annual temperatures and when litterfall peaked seasonally. Priming effects driven by high root exudation rates in ECM-dominated systems could overwhelm the competition effect and reduce soil carbon under some circumstances. The ECM effect on decomposition in our simulations was highly context dependent. Based on our model results, we expect to see a strong ECM competition effect in temperate deciduous and boreal forests with relatively recalcitrant litter inputs, and with ECM fungi that produce oxidases and necromass-degrading enzymes. However, even a relatively strong ECM competition effect on decomposition only increased soil organic carbon accumulation by ~10%.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1995

Implementation and Characterization of Three-Dimensional Particle-in-Cell Codes on Multiple-Instruction-Multiple-Data Massively Parallel Supercomputers

A three-dimensional electrostatic particle-in-cell (PIC) plasma simulation code has been developed on coarse-grain distributed-memory massively parallel computers with message passing communications. Our implementation is the generalization to three-dimensions of the general concurrent particle-in-cell (GCPIC) algorithm. In the GCPIC algorithm, the particle computation is divided among the processors using a domain decomposition of the simulation domain. In a three-dimensional simulation, the domain can be partitioned into one-, two-, or three-dimensional subdomains ("slabs," "rods," or "cubes") and we investigate the efficiency of the parallel implementation of the push for all three choices. The present implementation runs on the Intel Touchstone Delta machine at Caltech; a multiple-instruction-multiple-data (MIMD) parallel computer with 512 nodes. We find that the parallel efficiency of the push is very high, with the ratio of communication to computation time in the range 0.3%-10.0%. The highest efficiency (> 99%) occurs for a large, scaled problem with 64(sup 3) particles per processing node (approximately 134 million particles of 512 nodes) which has a push time of about 250 ns per particle per time step. We have also developed expressions for the timing of the code which are a function of both code parameters (number of grid points, particles, etc.) and machine-dependent parameters (effective FLOP rate, and the effective interprocessor bandwidths for the communication of particles and grid points). These expressions can be used to estimate the performance of scaled problems--including those with inhomogeneous plasmas--to other parallel machines once the machine-dependent parameters are known.

Lyster, P. M.↗
DOE OSTI2021

Quantum Simulation of Open Quantum Systems Using a Unitary Decomposition of Operators

Electron transport in realistic physical and chemical systems often involves the nontrivial exchange of energy with a large environment, requiring the definition and treatment of open quantum systems. Because the time evolution of an open quantum system employs a nonunitary operator, the simulation of open quantum systems presents a challenge for universal quantum computers constructed from only unitary operators or gates. Here, we present a general algorithm for implementing the action of any nonunitary operator on an arbitrary state on a quantum device. We show that any quantum operator can be exactly decomposed as a linear combination of at most four unitary operators. We demonstrate this method on a two-level system in both zero and finite temperature amplitude damping channels. Furthermore, the results are in agreement with classical calculations, showing promise in simulating nonunitary operations on intermediate-term and future quantum devices.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Strategies to Obtain Reliable Energy Landscapes from Embedded Multireference Correlated Wavefunction Methods for Surface Reactions

Embedded correlated wavefunction (ECW) theory is a powerful tool for studying ground- and excited-state reaction mechanisms and associated energetics in heterogeneous catalysis. Several factors are important to obtaining reliable ECW energies, critically the construction of consistent active spaces (ASs) along reaction pathways when using a multireference correlated wavefunction (CW) method that relies on a subset of orbital spaces in the configuration interaction expansion to account for static electron correlation, e.g., complete AS self-consistent field theory, in addition to the adequate partitioning of the system into a cluster and environment, as well as the choice of a suitable basis set and number of states included in excited-state simulations. Here, in this work, we conducted a series of systematic studies to develop best-practice guidelines for ground- and excited-state ECW theory simulations, utilizing the decomposition of NH 3 on Pd(111) as an example. We determine that ECW theory results are relatively insensitive to cluster size, the aug-cc-pVDZ basis set provides an adequate compromise between computational complexity and accuracy, and that a fixed-clean-surface approximation holds well for the derivation of the embedding potential. Additionally, we demonstrate that a merging approach, which involves generating ASs from the molecular fragments at each configuration, is preferable to a creeping approach, which utilizes ASs from adjacent structures as an initial guess, for the generation of consistent potential energy curves involving open-d-shell metal surfaces, and, finally, we show that it is essential to include bands of excited states in their entirety when simulating excited-state reaction pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A Review of Tank 48H Treatment of Tetraphenylborate with Permanganate

Tank 48H contains roughly 270,000 gallons of radioactive waste material. The waste stored in this tank was to be processed in multiple stages utilizing facilities at the Savannah River Site (SRS) almost 30 years ago. The In-Tank Precipitation Process (ITP) was initiated in Tank 48H, which precipitated highly radioactive cesium-137 using sodium tetraphenylborate (NaTPB). While the process succeeded in precipitating the Cs, Sr, and other actinides, it also generated an unexpectedly large amount of benzene. The evolved benzene created a safety concern and made the waste incompatible with further downstream processing. This halted the ITP, and a new method of treatment was required to continue processing the legacy waste contained in Tank 48H. A myriad of treatment options have been proposed with multiple teams of researchers assembled to work on this highly complex issue over the last few decades. This review investigated one potentially viable treatment option, in-tank oxidation with sodium permanganate. Permanganate has been well known in literature as a strong oxidizing agent for organic compounds, as well as being utilized at the Savannah River Site (SRS) in other processes. A small number of studies have been conducted utilizing waste simulants to evaluate the use of permanganate as an oxidant for tetraphenylborate (TPB). A search of the literature and data from these studies indicates that permanganate could be a viable treatment for destruction of TPB in Tank 48H. While the scoping studies had a small number of individual experiments and nonideal conditions, the permanganate decomposed up to 90% of the TPB. A free hydroxide concentration above 1.0 M is required for tank corrosion control. Simulant studies indicate no decrease in TPB decomposition by permanganate until pH 14. The simulant studies show an increase in TPB decomposition as the temperature of the solution is increased to 40 °C. The post-reaction analysis of previous simulant tests did not look at all of the organic degradation products. Investigations into what these organic products are and in what quantity will help guide determinations as to whether the downstream processing facilities are able to handle the material that will be generated. Study on the time frame for the reaction between permanganate and TPB should be investigated as the literature reports only extend out to two weeks reaction time. The permanganate treatment conditions indicate no corrosion control concerns and a longer timescale reaction may be needed for in-tank treatment. In addition, further study would be useful to identify a lower boundary condition for the ratio of TPB and oxidant. The simulant tests applied large excesses of permanganate, and this may be unnecessary. The size constraint of the tank means that there will be practical limitations on the amount of sodium permanganate that can be added to the tank. The amount of permanganate should be minimized as much as possible while still ensuring decomposition of the TPB to minimize the amount of manganese dioxide solids generated.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Molecular Structure and Electron Affinity of Metal-Solvent Complexes: Insights from Density Functional Theory Simulations

A molecular level understanding of the structure and energetics of the monovalent and divalent metal ion complexes is of great importance for development of next-generation batteries. Here, Density Functional Theory (DFT) simulations at the ωb97xD/6-31 + G(d,p) level of theory are performed to investigate the interaction of metal ions (Li + , Na + , K + , Mg 2+ , Ca 2+ , Zn 2+ ) with 26 organic solvent molecules. The reduction energetics (electron affinity and reduction potential) and structural responses of the solvent molecules and the molecular complexes are discussed. The DFT calculations are carried out to investigate the structure, energetics and electron affinities of chelated complexes of water (H 2 O), tetrahydrofuran (THF) and di-methoxy ethane (DME) solvent molecules. Additionally, ab initio dynamic simulations (AIMD) at 298 K using atom centered density matrix propagation (ADMP) formalism are performed to understand the spontaneous structure formation upon electron attachment of the metal ion-solvent complexes. The ADMP simulations indicate the decomposition of Mg + -(DME) 3 complex via cleavage of C–O bond of one of the three DME molecules indicating irreversible decomposition of DME in the presence of the Mg + radical. We believe that the data collected as part of this investigation serves as a library of fundamental knowledge towards a deeper understanding of the electrode-electrolyte interfacial reactions.

25 ENERGY STORAGE↗
DOE OSTI2021

Simulation of the PBX 9501 Self-Ignited Heavily Confined Cookoff Test

The PBX 9501 self-ignited thermally damaged explosive (SITX) test was carried out by Holmes et al. A 6-inch diameter sphere made of the PBX 9501 was heated inside a steel confinement vessel until it underwent a thermal explosion. This test provided measured temperature data that was used to define a boundary condition to carry out post-experiment finite element (FE) thermal simulations and comparisons of the FE thermal response with the experimental time to thermal ignition and internal temperature measurements at the center of the PBX 9501 sphere. Finite element models of this experiment were constructed using the heat transfer code Aria. A cookoff model for PBX 9501 was used to simulate the thermal decomposition of PBX 9501 and to predict the time to thermal ignition. An inverse heat conduction scheme was designed and applied to estimate a 1D temperature boundary condition.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2026

Quantum Solver Using Singular Value Decomposition for Computational Fluid Dynamics

Numerical solutions for fluid flow problems are challenging and have been focus of Computational Fluid Dynamics (CFD) research for past several decades. The advent of quantum computing promises exponential speedup in comparison to existing classical methods and alleviate computational constraints posed by CFD problems. Although solutions for most problems of interest in fluid dynamics using quantum computing are distant, recent advances in algorithms, software and hardware provide a path towards realizing this goal. Quantum linear solver algorithms (QLSA) such as Harrow–Hassidim–Lloyd (HHL) and Variational Quantum Linear Solver (VQLS) have been successfully implemented to solve for canonical problems such as Hele-Shaw flow. However, these algorithms still suffer to scale and address problems with ill-conditioned Jacobians. In the current paper, we alleviate these restrictions with a new quantum solver based on Singular Value Decomposition (SVD) and simulate flow past a 2D cylinder. The fidelity of the SVD based quantum solver in predicting the flow past 2D cylinder is computed along with an assessment of errors. Classical and quantum solutions for the flow are compared for different resolutions. Finally, we discuss variation in the solutions based on number of shots used.

Gottiparthi, Kalyan [ORNL] (ORCID:0000000213540255↗
DOE OSTI2020

Carbon–concentration and carbon–climate feedbacks in CMIP6 models and their comparison to CMIP5 models

Results from the fully and biogeochemically coupled simulations in which CO 2 increases at a rate of 1 % yr –1 (1pctCO2) from its preindustrial value are analyzed to quantify the magnitude of carbon–concentration and carbon–climate feedback parameters which measure the response of ocean and terrestrial carbon pools to changes in atmospheric CO 2 concentration and the resulting change in global climate, respectively. The results are based on 11 comprehensive Earth system models from the most recent (sixth) Coupled Model Intercomparison Project (CMIP6) and compared with eight models from the fifth CMIP (CMIP5). The strength of the carbon–concentration feedback is of comparable magnitudes over land (mean ± standard deviation = 0.97 ± 0.40 PgC ppm –1 ) and ocean (0.79 ± 0.07 PgC ppm –1 ), while the carbon–climate feedback over land (–45.1 ± 50.6 PgC °C –1 ) is about 3 times larger than over ocean (–17.2 ± 5.0 PgC °C –1 ). The strength of both feedbacks is an order of magnitude more uncertain over land than over ocean as has been seen in existing studies. These values and their spread from 11 CMIP6 models have not changed significantly compared to CMIP5 models. The absolute values of feedback parameters are lower for land with models that include a representation of nitrogen cycle. The transient climate response to cumulative emissions (TCRE) from the 11 CMIP6 models considered here is 1.77 ± 0.37 °C EgC –1 and is similar to that found in CMIP5 models (1.63 ± 0.48 °C EgC –1 ) but with somewhat reduced model spread. The expressions for feedback parameters based on the fully and biogeochemically coupled configurations of the 1pctCO2 simulation are simplified when the small temperature change in the biogeochemically coupled simulation is ignored. Decomposition of the terms of these simplified expressions for the feedback parameters is used to gain insight into the reasons for differing responses among ocean and land carbon cycle models.

54 ENVIRONMENTAL SCIENCES↗