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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

FY26 Progress on Demonstration of a Multiphysics Steady State Capability for Modeling Core Radial Expansion in SFRs

Under the U.S. Department of Energy Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program, an integrated multiphysics approach is being developed to model the core bowing phenomena important to liquid metal-cooled fast reactors. Core bowing is an important passive safety mechanism in liquid metal-cooled fast reactors and involves multiphysics effects including radiation transport, fluid flow, heat transfer, and mechanical response to temperature and flux gradients. This report summarizes recent progress on developing a multiphysics, MOOSE-based workflow to predict core bowing and associated reactivity feedback. Significant new capabilities in the reactor physics code Griffin - sodium backfill and pin power reconstruction for deformed geometries - were applied in this effort. This year’s work included verification, code comparisons, sensitivity studies, and coupled demonstrations that advance the state of MOOSE-based core bowing workflow. Griffin’s sodium backfill capability was verified by demonstrating that its automated treatment of geometry expansion and material-density updates reproduces manual calculations exactly, confirming solid mass conservation and proper coolant backfilling in expanded geometries. Reconstructed pin powers were compared for Griffin’s ductheterogeneous and ring-heterogeneous treatments in single-, seven-, and nineteen-assembly cases, with best agreement observed in lower-leakage configurations and the duct-heterogeneous approach offering substantially lower computational cost. Thermal-hydraulic sensitivity sensitivities showed that MOOSE SCM, SAM, and CFD are expected to produce similar deformation predictions despite variances in their temperature predictions, and that explicit treatment of inter-assembly flow becomes increasingly important as gap flow rate increases. Finally, coupled demonstrations on small multi-assembly configurations using Griffin, MOOSE Solid Mechanics, MOOSE SCM, and Heat Conduction produced physically consistent reactivity feedback from thermal expansion and bowing. The coupled demonstrations simulated grid plate expansion as well as resultant core bowing at full power conditions. Simplifications were made in current workflow, namely the assumption of instantaneous full power conditions following hot zero power, and pre-expanding the Griffin geometry axially due to lack of an axial fuel pin expansion model and temperature feedback to Griffin.

Wozniak, Nicholas↗
DOE OSTI2013

Cementitious Barriers Partnership FY2013 End-Year Report

In FY2013, the Cementitious Barriers Partnership (CBP) demonstrated continued tangible progress toward fulfilling the objective of developing a set of software tools to improve understanding and prediction of the long-term structural, hydraulic and chemical performance of cementitious barriers used in nuclear applications. In November 2012, the CBP released “Version 1.0” of the CBP Software Toolbox, a suite of software for simulating reactive transport in cementitious materials and important degradation phenomena. In addition, the CBP completed development of new software for the “Version 2.0” Toolbox to be released in early FY2014 and demonstrated use of the Version 1.0 Toolbox on DOE applications. The current primary software components in both Versions 1.0 and 2.0 are LeachXS/ORCHESTRA, STADIUM, and a GoldSim interface for probabilistic analysis of selected degradation scenarios. The CBP Software Toolbox Version 1.0 supports analysis of external sulfate attack (including damage mechanics), carbonation, and primary constituent leaching. Version 2.0 includes the additional analysis of chloride attack and dual regime flow and contaminant migration in fractured and non-fractured cementitious material. The LeachXS component embodies an extensive material property measurements database along with chemical speciation and reactive mass transport simulation cases with emphasis on leaching of major, trace and radionuclide constituents from cementitious materials used in DOE facilities, such as Saltstone (Savannah River) and Cast Stone (Hanford), tank closure grouts, and barrier concretes. STADIUM focuses on the physical and structural service life of materials and components based on chemical speciation and reactive mass transport of major cement constituents and aggressive species (e.g., chloride, sulfate, etc.). THAMES is a planned future CBP Toolbox component focused on simulation of the microstructure of cementitious materials and calculation of resultant hydraulic and constituent mass transfer parameters needed in modeling. Two CBP software demonstrations were conducted in FY2013, one to support the Saltstone Disposal Facility (SDF) at SRS and the other on a representative Hanford high-level waste tank. The CBP Toolbox demonstration on the SDF provided analysis on the most probable degradation mechanisms to the cementitious vault enclosure caused by sulfate and carbonation ingress. This analysis was documented and resulted in the issuance of a SDF Performance Assessment Special Analysis by Liquid Waste Operations this fiscal year. The two new software tools supporting chloride attack and dual-regime flow will provide additional degradation tools to better evaluate performance of DOE and commercial cementitious barriers. The CBP SRNL experimental program produced two patent applications and field data that will be used in the development and calibration of CBP software tools being developed in FY2014. The CBP software and simulation tools varies from other efforts in that all the tools are based upon specific and relevant experimental research of cementitious materials utilized in DOE applications. The CBP FY2013 program involved continuing research to improve and enhance the simulation tools as well as developing new tools that model other key degradation phenomena not addressed in Version 1.0. Also efforts to continue to verify the various simulation tools through laboratory experiments and analysis of field specimens are ongoing and will continue into FY2014 to quantify and reduce the uncertainty associated with performance assessments. This end-year report summarizes FY2013 software development efforts and the various experimental programs that are providing data for calibration and validation of the CBP developed software.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Modulating factors of hydrologic exchanges in a large-scale river reach: Insights from three-dimensional computational fluid dynamics simulations

Hyporheic exchange is a critical mechanism shaping hydrological and biogeochemical processes along a river corridor. Recent studies on quantifying the hyporheic exchange were mostly limited to local scales due to field inaccessibility, computational demand, and complexity of geomorphology and subsurface geology. Surface flow conditions and subsurface physical properties are well known factors on modulating the hyporheic exchange, but quantitative understanding of their impacts on the strength and direction of hyporheic exchanges at reach scales is absent. In this study, a high resolution computational fluid dynamics (CFD) model that couples surface and subsurface flow and transport is employed to simulate hyporheic exchanges in a 7-km long reach along the main-stem of the Columbia River. Assuming that the hyporheic exchange does not affect surface water flow conditions due to its negligible magnitude compared to the volume and velocity of river water, we developed a one-way coupled surface and subsurface water flow model using the commercial CFD software STAR-CCM+. The model integrates the Reynolds-averaged Navier-Stokes (RANS) equation solver with a realizable k-e two-layer turbulence model, a two-layer all y^+ wall treatment, and the volume of fluid (VOF) method, and is used to simulate hyporheic exchanges by tracking the free water-air interface as well as flow in the river and the subsurface porous media. The model is validated against measurements from acoustic Doppler current profiler (ADCP) in the stream water and hyporheic fluxes derived from a set of temperature profilers installed across the riverbed. The validated model is then employed to systematically investigate how hyporheic exchanges are influenced by surface water fluid dynamics strongly regulated by upstream dam operations, as well as subsurface structures (e.g. thickness of riverbed and subsurface formation layers) and hydrogeological properties (e.g. permeability). The results suggest that the thickness of riverbed alluvium layer is the dominant factor for reach-scale hyporheic exchanges, followed by the alluvium permeability, the depth of the underlying impermeable layer, and the assumption of hydrostatic pressure.

Bao, Jie↗
DOE OSTI2015

In situ observations on the coupling between hydraulic diffusivity and displacements during fault reactivation in shales

Key questions in fault reactivation in shales relate to the potential for enhanced fluid transport through previously low-permeability aseismic formations. Here, we explore the behavior of a 20 m long N0-to-170°, 75-to-80°W fault in shales that is critically stressed under a strike-slip regime (σ 1 = 4 ± 2 MPa, horizontal and N162° ± 15°E, σ 2 = 3.8 ± 0.4 MPa and σ 3 = 2.1 ± 1 MPa, respectively 7-8° inclined from vertical and horizontal and N72°). The fault was reactivated by fluid pressurization in a borehole using a straddle packer system isolating a 2.4 m long injection chamber oriented-subnormal to the fault surface at a depth of 250 m. A three-dimensional displacement sensor attached across the fault allowed monitoring fault movements, injection pressure and flow rate. Pressurization induced a hydraulic diffusivity increase from ~2 × 10 -9 to ~10 3 m 2 s -1 associated with a complex three-dimensional fault movement. The shear (x-, z-) and fault-normal (y-) components (U x , U y , and U z ) = (44.0 × 10 -6 m, 10.5 × 10 -6 m, and 20.0 × 10 -6 m) are characterized by much larger shear displacements than the normal opening. Numerical analyses of the experiment show that the fault permeability evolution is controlled by the fault reactivation in shear related to Coulomb failure. The large additional fault hydraulic aperture for fluid flow is not reflected in the total normal displacement that showed a small partly contractile component. This suggests that complex dilatant effects estimated to occur in a plurimeter radius around the injection source affect the flow and slipping patch geometries during fault rupture, controlling the initial slow slip and the strong back slip of the fault following depressurization.

58 GEOSCIENCES↗
DOE OSTI2023

Electrochemical Residence Time Distribution as a Diagnostic Tool for Redox Flow Batteries

The fluid dynamic and electrochemical performance of redox flow batteries (RFBs) stems from the relationship between the flow field and the porous electrode, whose interplay determines how active species move and react during device operation. While characterization techniques, such as residence time distribution, offer insights into species mobility within a reactive volume for a traditional chemical reactor, electrochemical reactors also enable simultaneous measurement of the redox reactions, unlocking another dimension of analysis. Herein, we demonstrate how potentiodynamic measurements, using injections of electrolyte examined through moment analysis, can provide electrode-specific performance scaling relationships across a matrix of carbon paper and cloth electrodes with flow through and interdigitated flow fields. We further combine experimental campaigns with multiphysics simulations to demonstrate how electrode surface area can be estimated with this technique, which we then validate with activated and unactivated commercial carbon cloth electrodes. These studies reveal the multiscale observations that potentiodynamic measurements afford, augmenting existing electrochemical techniques for holistic electrochemical reactor diagnostics.

Electrochemistry↗
DOE OSTI2020

Characterizing Pore-Scale Geochemical Alterations in Eagle Ford and Barnett Shale from Exposure to Hydraulic Fracturing Fluid and CO 2 /H 2 O

As demand increases for an affordable energy source that is tied to an environmental obligation to reduce greenhouse gas emissions and water usage, there is a growing consideration in shale production utilizing processes such as 1) enhancing hydrocarbon recovery via carbon dioxide (CO 2 ) flooding, 2) using CO 2 as a fracturing agent to minimize water use, and 3) storing CO 2 in depleted shale formations to mitigate emissions to the atmosphere. Understanding the geochemical reactions and alterations that occur as shale is exposed to fluids and CO 2 is necessary to develop and optimize each of these processes for field applications. While the majority of shale formations are stimulated using traditional fracturing fluid, some may be fractured using CO 2 or other non-traditional means. We examine the effect fracturing fluid has on shale and how it behaves with secondary exposure to dry CO 2 or CO 2 -saturated water using in situ Fourier Transform infrared spectroscopy (FTIR), feature relocation scanning electron microscopy (SEM), and surface area and pore size analysis using volumetric gas sorption. These techniques were performed on Eagle Ford and Barnett shale samples that were exposed to fracturing fluid and unexposed (as received). Shales that have been exposed to traditional fracturing fluid experienced two reaction fronts. The first reaction front was formed during exposure to the fracturing fluid (pH of ~1.4). A secondary reaction front was formed as a result of CO 2 -saturated fluid exposure in the form of carbonic acid (pH ~5.6). These two different reaction mechanisms drove multiple dissolution and precipitation cycles which altered petrophysical properties of the shale and could lead to a significant impact on flow pathways. FTIR showed that equilibration of carbonate dissolution and precipitation cycles could take as long as 35 days. Samples exposed to fracturing fluid showed significantly less carbonate reactivity compared to those exposed to water. Pore size analysis results indicate exposure to fracturing fluid blocked small nanopores (10-15 nm) reducing BET surface area and total pore volume. SEM results show barite precipitated heavily during exposure to fracturing fluid. It appeared that carbonic acid was able to extract sulfur from organic matter to form gypsum evaporites. The mineralogical (barite precipitation and calcite dissolution/precipitation) and pore-scale alterations observed in these samples may lead to enhancement of flow pathways for injected CO 2 or produced hydrocarbons.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2022

SAS4A/SASSYS-1 Validation with EBR-II Tests Performed During the SHRT Testing Program

The EBR-II sodium-cooled fast reactor supported a wide range of fast reactor research activities. The final fifteen years of operations at EBR-II were used for experiments and tests to demonstrate the importance of passive safety in liquid metal reactors and the capability of such systems to provide strong passive responses during off-normal conditions. The Shutdown Heat Removal Test program at EBR-II provided test data supporting the validation of computer codes for design, licensing, and operation of LMRs, among other objectives. The program included nearly sixty tests, most of which were protected and unprotected loss of flow and loss of heat sink tests run at various initial powers and flow rates. This report documents the results of modeling and simulation of tests from the Shutdown Heat Removal Test program to support validation of Argonne’s SAS4A/SASSYS-1 fast reactor safety analysis code. SHRT-17 was a protected loss of flow test where a loss of electrical power to all sodium coolant pumps was simulated to demonstrate the effectiveness of natural circulation cooling characteristics. SHRT-45R was an unprotected loss of flow test where the control rod scram function of the plant protection system was disabled to demonstrate the effectiveness of EBR-II’s passive reactivity feedbacks. BOP-301 and BOP-302R were unprotected loss of heat sink tests that demonstrated how reactivity feedback effects driven by changes to the core inlet temperature can shut down the fission process. This validation activity leverages modeling and simulation efforts that originated under an International Atomic Energy Agency Coordinated Research Project for benchmark analysis of the EBR-II Shutdown Heat Removal Tests. The SAS4A/SASSYS-1 models originally developed for the CRP have been modernized to utilize new code features and modeling practices. Differences between the predicted and measured test data were explored and the causes of these differences were identified as being due to modeling approximations, uncertainty in transient component behavior, and instrumentation uncertainties. Overall, it was concluded that for SHRT-17, SHRT-45R, BOP-301, and BOP-302R there was good agreement between the flow, power, and temperature predictions and the measured data.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1999

Combustion Instabilities Modeled

NASA Lewis Research Center's Advanced Controls and Dynamics Technology Branch is investigating active control strategies to mitigate or eliminate the combustion instabilities prevalent in lean-burning, low-emission combustors. These instabilities result from coupling between the heat-release mechanisms of the burning process and the acoustic flow field of the combustor. Control design and implementation require a simulation capability that is both fast and accurate. It must capture the essential physics of the system, yet be as simple as possible. A quasi-one-dimensional, computational fluid dynamics (CFD) based simulation has been developed which may meet these requirements. The Euler equations of mass, momentum, and energy have been used, along with a single reactive species transport equation to simulate coupled thermoacoustic oscillations. A very simple numerical integration scheme was chosen to reduce computing time. Robust boundary condition procedures were incorporated to simulate various flow conditions (e.g., valves, open ends, and choked inflow) as well as to accommodate flow reversals that may arise during large flow-field oscillations. The accompanying figure shows a sample simulation result. A combustor with an open inlet, a choked outlet, and a large constriction approximately two thirds of the way down the length is shown. The middle plot shows normalized, time-averaged distributions of the relevant flow quantities, and the bottom plot illustrates the acoustic mode shape of the resulting thermoacoustic oscillation. For this simulation, the limit cycle peak-to-peak pressure fluctuations were 13 percent of the mean. The simulation used 100 numerical cells. The total normalized simulation time was 50 units (approximately 15 oscillations), which took 26 sec on a Sun Ultra2.

Paxson, Daniel E.↗
DOE OSTI2016

Optimal Power Flow Pursuit

Past works that focused on addressing power-quality and reliability concerns related to renewable energy resources (RESs) operating with business-as-usual practices have looked at the design of Volt/VAr and Volt/Watt strategies to regulate real or reactive powers based on local voltage measurements, so that terminal voltages are within acceptable levels. These control strategies have the potential of operating at the same time scale of distribution-system dynamics, and can therefore mitigate disturbances precipitated fast time-varying loads and ambient conditions; however, they do not necessarily guarantee system-level optimality, and stability claims are mainly based on empirical evidences. On a different time scale, centralized and distributed optimal power flow (OPF) algorithms have been proposed to compute optimal steady-state inverter setpoints, so that power losses and voltage deviations are minimized and economic benefits to end-users providing ancillary services are maximized. However, traditional OPF schemes may offer decision making capabilities that do not match the dynamics of distribution systems. Particularly, during the time required to collect data from all the nodes of the network (e.g., loads), solve the OPF, and subsequently dispatch setpoints, the underlying load, ambient, and network conditions may have already changed; in this case, the DER output powers would be consistently regulated around outdated setpoints, leading to suboptimal system operation and violation of relevant electrical limits. The present work focuses on the synthesis of distributed RES-inverter controllers that leverage the opportunities for fast feedback offered by power-electronics interfaced RESs. The overarching objective is to bridge the temporal gap between long-term system optimization and real-time control, to enable seamless RES integration in large scale with stability and efficiency guarantees, while congruently pursuing system-level optimization objectives. The design of the control framework is based on suitable linear approximations of the AC power-flow equations as well as Lagrangian regularization methods. The proposed controllers enable an update of the power outputs at a time scale that is compatible with the underlying dynamics of loads and ambient conditions, and continuously drive the system operation towards OPF-based solutions.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2018

Effect of long non-coding RNA H19 on oxidative stress and chemotherapy resistance of CD133+ cancer stem cells via the MAPK/ERK signaling pathway in hepatocellular carcinoma

Highlights: • The H19 expression is higher in HCC tissues than in adjacent normal tissues. • CD133-positive Huh7 cells account for (99.4 ± 3.6)% by flow cytometry. • Inhibition of H19 induces OS in CD133 + cancer stem cells. • Inhibition of H19 reverses chemoresistance in CD133 + cancer stem cells. • Inhibition of H19 contributes to inactivation of MAPK/ERK signaling pathway. We explored the ability of a long non-coding RNA H19, to influence oxidative stress (OS) and chemotherapy resistance of CD133 + cancer stem cells via the MAPK/ERK signaling pathway in HCC. HCC tissues with corresponding adjacent normal tissues were collected. CD133 + HuH7 cells were sorted and assigned into five groups. Quantitative real-time polymerase chain reaction (qRT-PCR) and western blotting were performed to determine expression levels mRNAs and proteins. Levels of reactive oxygen species (ROS) and malonaldehyde (MDA), and activity of superoxide dismutase (SOD) were measured. Cell viability was analyzed by MTT assay and cell apoptosis by flow cytometry. Compared with adjacent normal tissues, the H19 expression level was higher and MAPK and ERK protein levels were lower in HCC tissues. Compared with the blank group, in the pcDNA-H19 group, H19 expression level, MAPK and ERK protein levels, MDR1 and GST-π expression levels were increased, ROS and MDA levels were decreased, SOD activity was weakened, cell viability was promoted, and cell apoptosis was inhibited; in the siH19 group, H19 expression level, MAPK and ERK protein levels, MDR1 and GST-π expression levels were reduced, ROS and MDA levels were elevated, SOD activity was enhanced, cell viability was inhibited, and cell apoptosis was promoted. There was no significant difference among blank, NC and pcDNA-H19 + PD98059 groups. The study provides evidence that downregulation of H19 may induce OS and reverse chemotherapy resistance of CD133 + cancer stem cells by blocking the MAPK/ERK signaling pathway in HCC.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Identification of Surface-Exposed Protein Radicals and A Substrate Oxidation Site in A-Class Dye-Decolorizing Peroxidase from Thermomonospora curvata

Dye-decolorizing peroxidases (DyPs) are a family of heme peroxidases in which a catalytic distal aspartate is involved in H 2 O 2 activation to catalyze oxidations under acidic conditions. They have received much attention due to their potential applications in lignin compound degradation and biofuel production from biomass. However, the mode of oxidation in bacterial DyPs remains unknown. We have recently reported that the bacterial TcDyP from Thermomonospora curvata is among the most active DyPs and shows activity toward phenolic lignin model compounds. On the basis of the X-ray crystal structure solved at 1.75 Å, sigmoidal steady-state kinetics with Reactive Blue 19 (RB19), and formation of compound II like product in the absence of reducing substrates observed with stopped-flow spectroscopy and electron paramagnetic resonance (EPR), we hypothesized that the TcDyP catalyzes oxidation of large-size substrates via multiple surface-exposed protein radicals. Among 7 tryptophans and 3 tyrosines in TcDyP consisting of 376 residues for the matured protein, W263, W376, and Y332 were identified as surface-exposed protein radicals. Only the W263 was also characterized as one of the surface-exposed oxidation sites. SDS-PAGE and size-exclusion chromatography demonstrated that W376 represents an off-pathway destination for electron transfer, resulting in the cross-linking of proteins in the absence of substrates. Mutation of W376 improved compound I stability and overall catalytic efficiency toward RB19. While Y332 is highly conserved across all four classes of DyPs, its catalytic function in A-class TcDyP is minimal, possibly due to its extremely small solvent-accessible areas. Identification of surface-exposed protein radicals and substrate oxidation sites is important for understanding the DyP mechanism and modulating its catalytic functions for improved activity on phenolic lignin.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Geomagnetic Disturbance Uncertainty Quantification Modeling: An Electromagnetic Transient and Steady-State Simulation Based Approach

Geomagnetic disturbances have been shown to disrupt the operation of the bulk electrical system through low-frequency effects in the earth's magnetic field that in turn induce changing electrical fields on the earth's surface. As a result, geomagnetically induced currents flow in transmission lines, introducing the risk for widespread damage to high-voltage transformers and voltage collapse due to induced reactive power loss. In a previous paper, the authors showed how certain modeling assumptions can lead to results that are unacceptable in certain edge case scenarios. In this paper, the authors build on their previous results using modeling uncertainty quantification in order to compare the results from electromagnetic transient program modeling software, ATP, to the positive-sequence calculation software, PowerWorld.

Bretas, Arturo Suman↗
DOE OSTI2016

Advanced gasifier and water gas shift technologies for low cost coal conversion to high hydrogen syngas

The Gas Technology Institute (GTI) and team members RTI International (RTI), Coanda Research and Development, and Nexant, are developing and maturing a portfolio of technologies to meet the United States Department of Energy (DOE) goals for lowering the cost of producing high hydrogen syngas from coal for use in carbon capture power and coal-to-liquids/chemicals. This project matured an advanced pilot-scale gasifier, with scalable and commercially traceable components, to readiness for use in a first-of-a-kind commercially-relevant demonstration plant on the scale of 500-1,000 tons per day (TPD). This was accomplished through cold flow simulation of the gasifier quench zone transition region at Coanda and through an extensive hotfire gasifier test program on highly reactive coal and high ash/high ash fusion temperature coals at GTI. RTI matured an advanced water gas shift process and catalyst to readiness for testing at pilot plant scale through catalyst development and testing, and development of a preliminary design basis for a pilot scale reactor demonstrating the catalyst. A techno-economic analysis was performed by Nexant to assess the potential benefits of the gasifier and catalyst technologies in the context of power production and methanol production. This analysis showed an 18%reduction in cost of power and a 19%reduction in cost of methanol relative to DOE reference baseline cases.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS1995

Single-drop reactive extraction/extractive reaction with forced convective diffusion and interphase mass transfer

An algorithm has been developed for time-dependent forced convective diffusion-reaction having convection by a recirculating flow field within the drop that is hydrodynamically coupled at the interface with a convective external flow field that at infinity becomes a uniform free-streaming flow. The concentration field inside the droplet is likewise coupled with that outside by boundary conditions at the interface. A chemical reaction can take place either inside or outside the droplet, or reactions can take place in both phases. The algorithm has been implemented, and for comparison results are shown here for the case of no reaction in either phase and for the case of an external first order reaction, both for unsteady behavior. For pure interphase mass transfer, concentration isocontours, local and average Sherwood numbers, and average droplet concentrations have been obtained as a function of the physical properties and external flow field. For mass transfer enhanced by an external reaction, in addition to the above forms of results, we present the enhancement factor, with the results now also depending upon the (dimensionless) rate of reaction.

Kleinman, Leonid S.↗
DOE OSTI2023

Restricting electron flow at cytochrome b6f when downstream electron acceptors are severely limited

Abstract Photosynthetic organisms frequently experience abiotic stress that restricts their growth and development. Under such circumstances, most absorbed solar energy cannot be used for CO2 fixation and can cause the photoproduction of reactive oxygen species (ROS) that can damage the photosynthetic reaction centers of PSI and PSII, resulting in a decline in primary productivity. This work describes a biological “switch” in the green alga Chlamydomonas reinhardtii that reversibly restricts photosynthetic electron transport (PET) at the cytochrome b6f (Cyt b6f) complex when the capacity for accepting electrons downstream of PSI is severely limited. We specifically show this restriction in STARCHLESS6 (sta6) mutant cells, which cannot synthesize starch when they are limited for nitrogen (growth inhibition) and subjected to a dark-to-light transition. This restriction represents a form of photosynthetic control that causes diminished electron flow to PSI and thereby prevents PSI photodamage but does not appear to rely on a ΔpH. Furthermore, when electron flow is restricted, the plastid alternative oxidase (PTOX) becomes active, functioning as an electron valve that dissipates some excitation energy absorbed by PSII and allows the formation of a proton motive force (PMF) that would drive some ATP production (potentially sustaining PSII repair and nonphotochemical quenching [NPQ]). The restriction at the Cyt b6f complex can be gradually relieved with continued illumination. This study provides insights into how PET responds to a marked reduction in availability of downstream electron acceptors and the protective mechanisms involved.

Plant Sciences↗
DOE OSTI2014

Assessment of Multi-Scale Thermal-Hydraulic Codes and Models for DNB Challenge Problem Applications

The objectives of this milestone work are to assess the improved capabilities of the multi-scale thermal-hydraulic (T/H) codes and models developed by the Consortium for Advanced Simulation of Light Water Reactors (CASL) for Departure from Nucleate Boiling (DNB) Challenge Problem (CP), in accordance with the DNB CP implementation plan. The multi-scale models can range from fine mesh Computational Fluid Dynamics (CFD) simulation of flow field surrounding a fuel rod to a full core modeling of a Pressurized Water Reactor (PWR). The assessments are performed based on the CASL subchannel code COBRA-TF (CTF) and the CFD code Hydra-TH. Significant improvements have been achieved on the CASL multi-scale T/H code and modeling capabilities based on the CTF subchannel code and the Hydra-TH CFD code in the past year for DNB CP applications. The improvements are reflected in the new transient modeling for the Reactivity Insertion Accident (RIA) DNB predictions and full assembly modeling using the CTF code and its processor, as well as the rod bundle modeling for single-phase flow and heat transfer simulations using the Hydra-TH code, the pre-processor for mesh generation and the post-processor for data visualization.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Chemical Kinetics Underlying the Sooting Tendency and Auto-Ignition Characteristics of Linear, Branched, and Cyclic Ether Compounds

Biofuels present opportunities for improving the performance and reducing emissions from internal combustion engines by incorporating oxygenated functional groups to the fuels. Among various oxygenates, ethers have been recognized as promising candidates for an alternative to conventional diesel fuel owing to their higher reactivity and lower sooting tendency. The detailed guidelines for designing ethers, however, have not been fully discussed, even though their combustion characteristics are sensitive to the molecular structure. This study was devoted to exploring the structure-property relationships, particularly focusing on the cetane number and yield sooting index, using five linear, branched, and cyclic ethers: di-amyl-ether, 4-butoxy-heptane, 3,3-dimethyl-oxetane, 2-ethyl-4-methyl-1,3-dioxolane, and 2-isopropyl-4-methyl-1,3-dioxolane. First, we examined the chemical kinetics underlying the sooting tendency of the test fuels. The combustion product distribution was measured from flow reactor experiments at 750-1100 K, F=3, at atmospheric pressure. As a result, it was revealed that the sooting tendency is closely related to the size of hydrocarbon intermediates in the high-temperature regime (>1000 K); that is, larger hydrocarbons lead to more soot precursor formation. The underlying chemistry determining the size of the hydrocarbons from the tested fuels was analyzed using reaction pathway analysis and quantum mechanics calculations, which showed that the branched and cyclic ether structures form abundant C3-C4 compounds. Moreover, the auto-ignition characteristics of the test fuels were studied using the flow reactor at low-temperature (400-700 K) and F=1. We found a clear difference in the combustion-product distribution from high and low reactivity fuels, which was then correlated to the systematic analysis of the key reaction energy barriers with the varying molecular structure.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗