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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Mechanisms of interfacial reactivity in near surface and extreme environments

The local water structure surrounding ions in aqueous solutions greatly affects their chemical properties such as reaction rates, ion association, and proton and electron transport. These properties result in the behavior of ions in natural aqueous environments. For example ore transport is facilitated by chloride ion pair formation and the reaction of ions in an interface is strongly dependent on the dehydration of the ion hydration shell. We are developing the use of high-­resolution XAFS observations and 1st principles based MD-­XAFS analysis (spectra simulated using 1st principle methods with no adjustable parameters, AIMD) to interpret the solution properties of strongly interacting aqueous solutes under arbitrary pressure and temperature conditions. In the 1st principle MD-­XAFS method density functional theory (DFT) based MD simulations(Car and Parrinello, 1985) are used to generate a large ensemble of structural snap shots of the hydration region. These are then used to generate scattering intensities. I emphasize three points about this novel approach to analyzing XAFS data. 1st: As illustrated in Figure 1, the level of agreement between the calculated and observed intensities is considerably higher than has been obtained by any XAFS analysis to date (note 2nd shell region, R> 2 Å). 2nd: This result was obtained from a parameter free simulation with no fitting of the interaction potentials to any data. This supports the use of these methods for more difficult environments and more complex solutes (polyions). 3rd: New information about the shell structure (Figure 1) is now available because of this more detailed agreement. We note also that both multiple scattering and second shell features are well represented in the analysis. As far as we know this is the 1st analysis of second shell structure and multiple scattering. Excellent agreement has been obtained for most of the third row metal ions: Ca 2+ , Zn 2+ , Cu 2+ , Ni 2+ , Co 2+ , Mn 2+ , Fe 3+ , Cr 3+ . Calculations on these systems are demanding because of their open electronic shells, and high ionic charge. Principal Investigator: Professor John Weare (University of California, San Diego) The prediction of the interactions of geochemical fluids with minerals, nanoparticles, and colloids under extreme near surface conditions of temperature (T) and pressure (P) is a grand challenge research need in geosciences (U.S. DOE 2007, Basic Research Needs for Geosciences: Facilitating the 21st Energy Systems.). To evaluate the impact of these processes on energy production and management strategies it is necessary to have a high level of understanding of the interaction between complex natural fluids and mineral formations. This program emphasizes 1st principle parameter free simulations of complex chemical processes in solutions, in the mineral phase, and in the interfaces between these phases The development of new computational tools (with emphasis on oxide materials and reaction dynamics) tailored to treat wide range of conditions and time scales experienced in such geochemical applications is has been developed. Because of the sensitivity of the interaction in these systems to electronic structure and local bonding environments, and of the need to describe bond breaking/formation, our simulations are based on interactions calculated at the electronic structure level (ab-initio molecular dynamics, AIMD). The progress in the computational aspects of program may be summarized in terms of the following themes (objectives); Development of efficient parameter free dynamical simulation technology based on 1st principles force and energy calculations especially adapted for geochemical applications (e.g., mineral, interfaces and aqueous solutions) (continuing program); Calculation of the dynamics of water structure of in the surface-water interface of transition metal oxides and oxihydroxides; and Development of improved (beyond DFT+GGA) electronic structure calculations for minerals and the interface region that more accurately calculate electron correlation, spin density, and localization. The focus of the program is also on the iron oxide and oxihydroxide minerals and Fe 2+ (aq)/Fe 3+ (cr) oxidation in the mineral solution interface region. These methods included the development of model Hamilitonian methods that can be solved to near convergence for single site models (DMFT) and many-body perturbation methods (MP2, GW); Development of time decomposition methods to extend time scales of molecular dynamics (MD) simulations and support the use of high complexity electronic structure calculations (MP2, CCSD(T)) of forces for use in dynamical simulations where very high chemical accuracy is required (microsolvated reactions in absorbed surface layers); and The development of a new linear scaling finite element solver for eigenvalue problem that supports solution of quantum problems with unusual potential and boundary values. Application progress of the above new simulation technology to problems of geochemical interests includes; The prediction of metal oxide surface structure and the reduction/oxidation of Fe 3+ (cr)/Fe 2+ (aq) in metal oxide (hematite, goethite)/solution interfaces. Result: water interacts strongly with the 001 Hematite surface; interaction of water with the 100 goethite is weak; The study of ion solvation and the composition of ion hydration shells under extreme conditions (focus on Fe 3+/2+ , Al 3+ and Mg 2+ and their hydroxide speciation). Result: Ion association in water solutions can be calculated from 1st principle methods. Efficient sampling of the free energy requires more development; The continued development of new high resolution analysis of XAFS scattering of disordered systems (particularly Al, Mg) and of XANES calculations for aqueous ions. Result: EXAFS spectra can be calculated to high accuracy with DFT level dynamic simulations; The exploration of electron localization and electron transport in metal oxides (highly correlated materials). Result: Proper description of electron localization requires levels of calculation beyond DFT; and Localization of electrons in DFT type Hamiltonians was studied. Result: For very Dirac high exchange new solutions (New unphysical bifrucations) to the eigenvalue problem are found. The program was highly collaborative involving faculty and students in mathematics, physics and computer science departments as well as coworkers at the Pacific Northwest National Laboratories (PNNL). The students in this program had the opportunity to develop skills in the development of methods, the implementation of method on high performance parallel computers and the application of these methods to problem in geochemical science. Much of the software that was developed was incorporated in the NWchem software package maintained by PNNL.

58 GEOSCIENCES↗
DOE OSTI2014

TH-C-18A-02: Machine Learning and STAPLE Based Simultaneous Longitudinal Segmentation of Bone and Marrow Structures From Dual Energy CT

Purpose: To develop a fully-automatic longitudinal bone and marrow segmentation method in the pelvic region from dual energy computed tomography (DECT). Methods: We developed a two-step automatic bone and marrow segmentation method for simultaneous longitudinal evaluation of patients with metastatic bone disease using dual energy CT (DECT). Our approach transforms the DECT images into a multi-material decomposition (MMD) model that represents the voxels as a mixture of multiple materials. A support vector machine (SVM) was trained using a single scan. In the first step of the longitudinal segmentation the trained SVM model detects bone and marrow structures on all available longitudinal scans. Segmentation is further refined through active contour segmentation. In the second step, the segmentations from the individual scans are merged by employing the simultaneous truth and performance level estimation (STAPLE) algorithm. The scans are registered using affine and deformable registration. We found that our approach improves the segmentation in all the scans under reliable registration performance between the same scans. Improving registration was not under the scope of this work. Results: We applied our approach to segment bone and marrow in DECT scans in the pelvic regions for multiple patients. Each patient had three to five follow up scans. All the patients in the analysis had artificial metal prostheses which introduced challenges for the registration. Our algorithm achieved reasonable accurate segmentation despite the presence of metal artifacts and high-density oral contrast in neighboring structures. Our approach obtained an overall segmentation accuracy of 80% using DICE metric. Conclusion: We developed a two-step automatic longitudinal segmentation technique for bone and marrow region structures in the pelvic areas from dual energy CT. Our approach achieves robust segmentation despite the presence of confounding structures with similar intensities as the bone and marrow regions due to uptake of oral contrast and metal artifacts.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1990

A decentralized linear quadratic control design method for flexible structures

A decentralized suboptimal linear quadratic control design procedure which combines substructural synthesis, model reduction, decentralized control design, subcontroller synthesis, and controller reduction is proposed for the design of reduced-order controllers for flexible structures. The procedure starts with a definition of the continuum structure to be controlled. An evaluation model of finite dimension is obtained by the finite element method. Then, the finite element model is decomposed into several substructures by using a natural decomposition called substructuring decomposition. Each substructure, at this point, still has too large a dimension and must be reduced to a size that is Riccati-solvable. Model reduction of each substructure can be performed by using any existing model reduction method, e.g., modal truncation, balanced reduction, Krylov model reduction, or mixed-mode method. Then, based on the reduced substructure model, a subcontroller is designed by an LQ optimal control method for each substructure independently. After all subcontrollers are designed, a controller synthesis method called substructural controller synthesis is employed to synthesize all subcontrollers into a global controller. The assembling scheme used is the same as that employed for the structure matrices. Finally, a controller reduction scheme, called the equivalent impulse response energy controller (EIREC) reduction algorithm, is used to reduce the global controller to a reasonable size for implementation. The EIREC reduced controller preserves the impulse response energy of the full-order controller and has the property of matching low-frequency moments and low-frequency power moments. An advantage of the substructural controller synthesis method is that it relieves the computational burden associated with dimensionality. Besides that, the SCS design scheme is also a highly adaptable controller synthesis method for structures with varying configuration, or varying mass and stiffness properties.

Su, Tzu-Jeng↗
DOE OSTI2019

On the role of soil water retention characteristic on aerobic microbial respiration

Soil water status is one of the most important environmental factors that control microbial activity and rate of soil organic matter (SOM) decomposition. Its effect can be partitioned into effect of water energy status (water potential) on cellular activity, effect of water volume on cellular motility, and aqueous diffusion of substrate and nutrients, as well as the effect of air content and gas-diffusion pathways on concentration of dissolved oxygen. Nonetheless,moisture functions widely used in SOM decomposition models are often based on empirical functions rather than robust physical foundations that account for these disparate impacts of soil water. The contributions of soil water content and water potential varyfrom soil to soil according to the soil water characteristic (SWC), which in turn is strongly dependent on soil texture and structure. The overall goal of this study is to introduce a physically based modeling framework of aerobic microbial respiration that incorporates the role of SWC under arbitrary soil moisture status. The model was tested by contrasting it with published data sets of SOM decomposition under laboratory conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Using ethanol and isopropanol as biomass model compounds for understanding bond scission mechanisms over Cu/Mo 2 N catalysts

The conversion of biomass compounds into fuels and chemicals is an important step towards a more sustainable future. This work combines results from model surfaces and powder catalysts to demonstrate Cu-modified mo- lybdenum nitride (Cu/Mo 2 N) as a selective catalyst for dehydrogenation of the biomass model compounds, ethanol and isopropanol. Results from model surfaces showed that while Mo2N led to unselective decomposition via both dehydrogenation and dehydration, the addition of Cu increased the dehydrogenation activity and selectivity. DFT calculations showed how Cu influenced the structures of active sites, adsorbate interactions, and thus the product selectivity. Batch reactor studies on corresponding powder catalysts confirmed the trend that Cu modification increased dehydrogenation activity, and in situ X-ray absorption spectroscopy elucidated the Cu oxidation state under reaction conditions. Further, this work demonstrates a strategy for promoting dehydrogenation over Mo 2 N-based catalysts, as well as the feasibility of using model surfaces to guide the design of industrially relevant catalysts.

09 BIOMASS FUELS↗
DOE OSTI2024

Intruder band mixing in an ab initio description of 12 Be

The spectrum of 12 Be exhibits exotic features, e.g., an intruder ground state and shape coexistence, normally associated with the breakdown of a shell closure. While previous phenomenological treatments indicated the ground state has substantial contributions from intruder configurations, it is only with advances in computational abilities and improved interactions that this intruder mixing is observed in ab initio no-core shell model (NCSM) predictions. In this work, we extract electromagnetic observables and symmetry decompositions from the NCSM wave functions to demonstrate that the low-lying positive parity spectrum can be explained in terms of mixing of rotational bands with very different intrinsic structure coexisting within the low-lying spectrum. These observed bands exhibit an approximate SU(3) symmetry and are qualitatively consistent with Elliott model predictions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Microstructural evolution of ion-irradiated sol–gel-derived thin films

In this paper, the effects of ion irradiation on the microstructural evolution of sol–gel-derived silica-based thin films were examined by combining the results from Fourier transform infrared, Raman, and X-ray photoelectron spectroscopy, Rutherford backscattering spectrometry, and elastic recoil detection. Variations in the chemical composition, density, and structure of the constituent phases and interfaces were studied, and the results were used to propose a microstructural model for the irradiated films. It was discovered that the microstructure of the films after ion irradiation and decomposition of the starting organic materials consisted of isolated hydrogenated amorphous carbon clusters within an amorphous and carbon-incorporated silica network. A decrease in the bond angle of Si–O–Si bonds in amorphous silica network along with an increase in the concentration of carbon-rich SiO x C y tetrahedra were the major structural changes caused by ion irradiation. Finally, in addition, hydrogen release from free carbon clusters was observed with increasing ion energy and fluence.

36 MATERIALS SCIENCE↗
NASA NTRS2021

Non-Causal Controller Approximation Methodology Augmented with Model Reference Control – Robust Design

This paper describes the development of a new control design methodology based on a non-causal controller structure and its approximation. The non-causal controller design is based on a loop shaping approach. Partial fraction decomposition is used, along with derivative approximations, to derive a proper transfer function design for a causal control structure. The premise for this non-causal control methodology is that the phase delay as a function of frequency ideally remains within approximately -90o, which tends to make the system robustly stable to uncertainties in the plant dynamics. To have a predictable control system response in lieu of the tolerance of this methodology to relatively large uncertainty in the plant dynamics, the approach is augmented with model reference control. The addition of model reference control can potentially further enhance the robustness of the design. A control system design example is presented in this paper, along with simulation results, to demonstrate the high degree of robustness of this non-causal methodology and its augmentation.

Control Systems↗
NASA NTRS1992

Neural network based decomposition in optimal structural synthesis

The present paper describes potential applications of neural networks in the multilevel decomposition based optimal design of structural systems. The generic structural optimization problem of interest, if handled as a single problem, results in a large dimensionality problem. Decomposition strategies allow for this problem to be represented by a set of smaller, decoupled problems, for which solutions may either be obtained with greater ease or may be obtained in parallel. Neural network models derived through supervised training, are used in two distinct modes in this work. The first uses neural networks to make available efficient analysis models for use in repetitive function evaluations as required by the optimization algorithm. In the second mode, neural networks are used to represent the coupling that exists between the decomposed subproblems. The approach is illustrated by application to the multilevel decomposition-based synthesis of representative truss and frame structures.

Hajela, P.↗
DOE OSTI2025

Unconventional low temperature decomposition of a saturated hydrocarbon over atomically-dispersed titanium-aluminum-boron catalyst

Sonochemically-synthesized atomically-dispersed titanium-aluminum-boron nanopowder (TiAlB NP) exhibits a remarkable low-temperature catalytic activation of aliphatic C-H bonds at 750 K followed by C-C bond activation thus emerging as a potent low-cost alternative to expensive platinum group metals. Here, the model saturated hydrocarbon, exo-tetrahydrodicyclopentadiene (C10H16), undergoes catalytic decomposition on TiAlB NPs in a chemical microreactor to produce 1,3-cyclopentadiene (c-C5H6), cyclopentene (c-C5H8), and molecular hydrogen (H2) as detected in situ via isomer-selective, single-photon ionization time-of-flight mass spectrometry. Extensive electronic structure theory calculations on model clusters of the catalyst decode a unique synergy among the atomic constituents of the catalyst and chemical bonding in this stepwise, retro Diels Alder reaction: Ti, although insensitive to C-H activation in its metallic state, initiates the catalysis via chemisorption of the hydrocarbon, adjacent B centers readily abstract hydrogen atoms and store them during the catalytic cycle, while Al stabilizes the catalyst structure yet providing space for critical docking sites for the departing hydrocarbons.

Biswas, Souvick↗
DOE OSTI2016

A Theoretical Investigation of the Structure and Reactivity of the Molecular Constituents of Oil Sand and Oil Shale

We used a variety of small organic models of asphaltenes to investigate the molecular mechanism for the high temperature decomposition that would take place as part of the oil refinery process. We determined that the decomposition is initiated via four different types of hydrogen migration reactions. According to the energetics of the reactions, the dominant 1,2-H shift mechanism involves two competitive product channels, namely, C 2 H 2 + CH 2 CS and CS + CH 3 CCH. The minor channels include the formation of CS + CH 2 CCH 2 , H 2 S + C 4 H 2 , HCS + CH 2 CCH, CS + CH 2 CHCH, H + C 4 H 3 S, and HS + C 4 H 3 . We also investigated the alkyl substitution effect by exploring the decomposition pathways of models with alkyl arms. The energetics of such systems were very similar to that for unsubstituted model compounds, which suggests that asphaltene alkylation may not play a significant role in the decomposition of asphaltene compounds. This work was published in the Journal of Physical Chemistry A 2011, 115, 2882-2891. A MECHANISTIC STUDY OF THE 2-THIENYLMETHYL + HO2 RADICAL RECOMBINATION REACTION Radicals are molecules which contain single electrons. They are very reactive. Radical recombination reactions are important in the combustion of fuel oils. Shale oil contains radicals. We used quantum mechanics to explore the reactivity of shale oil model radical compounds. Seventeen product channels corresponding to either addition/elimination or direct hydrogen abstraction were characterized. Direct hydrogen abstraction proceeds via a weakly bonded complex, which leads to 2-methylthiophene, 2-methylene-2,3-dihydrothiophene or 2-methylene-2,5-dihydrothiophene depending upon the 2-thienylmethyl radical reaction site. The addition pathway for the two radical reactants is barrierless with the formation of three adducts, as distinguished by HO 2 reaction at three different sites on the 2-thienylmethyl radical. The addition is exothermic by 37 ~ 55 kcal mol-1 relative to the entrance channel. These excess energies are available to promote further decomposition or rearrangement of the adducts that lead to nascent products such as H, OH, H 2 O and CH 2 O. The reaction surfaces are characterized by relatively low barriers (most are lower than 10 kcal mol-1). Based upon a careful analysis of the overall barrier heights and reaction exothermicities, the formation of O2, OH and H2O is likely to be an important pathway in the radical recombination reactions of 2-thienylmethyl + HO 2 . This work was published in the Journal of Physical Chemistry A, 2011, 115, 14546-14557. REACTION OF THIOPHENE AND METHYLTHIOPHENE WITH SINGLET AND TRIPLET MOLECULAR OXYGEN Mechanisms for the reaction of thiophene and 2-methylthiophene with molecular oxygen on both the triplet and singlet potential energy surfaces (PESs) were investigated using ab initio methods. Thiophene and 2-methylthiophene where shown to react with O 2 via two types of mechanisms; namely, direct hydrogen abstraction and addition/elimination. The barriers for reaction with triplet oxygen are all significantly large (i.e., > 30 kcal mol-1), which indicates that the direct oxidation of thiophene by ground state oxygen might be important only in high temperature processes. Reaction of thiophene with singlet oxygen via a 2+4 cycloaddition leading to endoperoxides is the most favorable channel. Moreover, it was found that alkylation of the thiophene ring (i.e., methyl-substituted thiophene) is capable of lowering the barrier height for the addition pathway. The implication of the current theoretical results may shed new light on the initiation mechanisms for combustion of asphaltenes. This work was published in the Journal of Physical Chemistry A, 2012 116, 4934-4946. JAHN-TELLER STABILIZATION IN POSS CATIONS We have a long standing interest in polyoligomeric silsesquioxane (POSS) molecules. 1-2 These molecules have recently been used as advanced surface coatings for photovoltaic devices and have potential as molecular-based energy storage devices as well as magnetically controllable liquid marbles. 3-5 We have been investigating the small molecule encapsulation properties of POSS and discovered some interesting symmetry breaking processes that need to be better understood in order to use POSS in advanced materials. We have investigated this symmetry breaking mechanism in POSS monocations Si8O12(C(CH3)3)8+ and Si8O12Cl8+, using density functional theory (DFT) and group theory. Under Oh symmetry, these ions possess 2T2g and 2Eg electronic states, respectively, and undergo different symmetry breaking mechanisms. The ground states of Si 8 O 12 (C(CH 3 ) 3 ) 8 + and Si 8 O 12 Cl 8 + belong to the C 3v and D 4h point groups and are characterized by Jahn-Teller stabilization energies of 3959 and 1328 cm-1, respectively, at the B3LYP/def2-SVP level of theory. The symmetry distortion mechanism in Si 8 O 12 Cl 8 + is Jahn-Teller type, whereas in Si 8 O 12 (C(CH 3 ) 3 ) 8 + the distortion is a combination of both Jahn-Teller and pseudo-Jahn-Teller effects. The distortion force acting in Si 8 O 12 (C(CH 3 ) 3 ) 8 + is mainly localized on one Si-(tert-butyl) group while in Si 8 O 12 Cl 8 + it is distributed over the oxygen atoms. The main distortion forces acting on the Si8O12 core arise from the coupling between the electronic state and the vibrational modes; identified as 9t 2g +1e g +3a 2u for the Si 8 O 12 (C(CH 3 ) 3 ) 8 + and 1e g +2e g for Si 8 O 12 Cl 8 + . This work was published in the Journal of Physical Chemistry A, 2015, 119, 4237-4243.

04 OIL SHALES AND TAR SANDS↗
NASA NTRS1974

Kinetics of nitric oxide formation and decomposition

Experiments on shock wave structure were conducted in the 12 inch shock tube facility, and it is shown that this work was motivated by the need for improved kinetics for the modeling of NO production in space shuttle flow fields. The experiments on shock structure involved simultaneous observations of pressure and temperature on the wall of the shock tube during reflection of normal shock waves in inert gases.

Kruger, C. H.↗
NASA NTRS1992

Component-specific modeling

Accomplishments are described for a 3 year program to develop methodology for component-specific modeling of aircraft hot section components (turbine blades, turbine vanes, and burner liners). These accomplishments include: (1) engine thermodynamic and mission models, (2) geometry model generators, (3) remeshing, (4) specialty three-dimensional inelastic structural analysis, (5) computationally efficient solvers, (6) adaptive solution strategies, (7) engine performance parameters/component response variables decomposition and synthesis, (8) integrated software architecture and development, and (9) validation cases for software developed.

Mcknight, R. L.↗
DOE OSTI2026

A Decomposition-Based Learn-To-Optimize Approach with Feasibility Layer Assistance for Sub-Hourly Unit Commitment

Sub-hourly unit commitment (UC) with 15-min intervals is gaining significant attention as a way to respond rapidly to the fluctuations in electricity supply and demand introduced by renewable resources. However, the increased temporal resolution and complex inter-temporal dependencies pose substantial computational challenges for traditional optimization methods. To this end, this paper explores a decomposition-based learn-to-optimize approach. Building on recent advances in machine learning, our method revisits the long- overlooked Lagrangian relaxation framework, which is a classical decomposition technique that enables tractable subproblem solving. These smaller subproblems are inherently well-suited for machine learning, as their reduced dimensionality and structural regularity allow predictive models to efficiently learn and generalize solution patterns. We thus propose a generic predictive model, which embeds Gated Recurrent Units (GRUs) and Attention in the encoder-decoder structure, and integrate a rule-based feasibility layer to capture temporal dependencies, reduce training effort, and improve feasibility w.r.t. unit-level constraints. Our method has been validated on the IEEE 118-bus system, demonstrating promising performance in solving sub-hourly UC problems efficiently and feasibly.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preferences

The importance of solvation effects on the stability of glucose anomers has been studied by the combination of quantum mechanics and statistical mechanics, namely, the reference interaction site model self-consistent field spatial electron density distribution. The preferences of α- and β-glucose in H 2 O are well reproduced with the obtained ratio of 35:65 for α- and β-glucose, respectively. Indirect interactions and bulk effects, described by the Onsager model, are relatively small compared to the direct solute–solvent interactions, especially in [DMIM]Cl and dimethyl sulfoxide. From the decomposition of solvation free energy and solvation structures, it can be seen that the interactions with the solvent molecules greatly contribute to the anomer preferences.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Lumley's PODT definition of large eddies and a trio of numerical procedures

Lumley's 1967 Moscow paper provided, for the first time, a completely rational definition of the physically-useful term 'large eddy', popular for a half-century. The numerical procedures based upon his results are: (1) PODT (Proper Orthogonal Decomposition Theorem), which extracts the Large Eddy structure of stochastic processes from physical or computer simulation two-point covariances, and 2) LEIM (Large-Eddy Interaction Model), a predictive scheme for the dynamical large eddies based upon higher order turbulence modeling. Earlier Lumley's work (1964) forms the basis for the final member of the triad of numerical procedures: this predicts the global neutral modes of turbulence which have surprising agreement with both structural eigenmodes and those obtained from the dynamical equations. The ultimate goal of improved engineering design tools for turbulence may be near at hand, partly due to the power and storage of 'supermicrocomputer' workstations finally becoming adequate for the demanding numerics of these procedures.

Payne, Fred R.↗
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↗