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DOE OSTI2026

Programming entropy production hotspots via interaction patterning

Dissipation in soft matter and living systems is highly heterogeneous, giving rise to complex local entropy production patterns. Recent work has identified the connection between local entropy production and locally extractable amount of work. This suggests that locally produced entropy can be recovered to power nanorobots and biological machines, prompting the need for efficient strategies to modulate and fine-tune local entropy production. In this work, we propose to program entropy production hotspots by leveraging local interaction patterns and test this approach in simulations of a fluid driven through a nanopore or past an obstacle. Here, the results show that patterning the surface of the pore with a repulsive patch gives rise to an entropy production hotspot around the patch, while an attractive patch leads to an entropy production cold spot. Varying the strength of the interaction and width of the patch enables modulating the hotness and extent of the hot spot. In flows past interaction patterned-obstacles, we show that the combined effects of steric hindrance and attraction allows to program a specific entropy production map, thereby opening the door to the precise powering of nanomachines.

Desgranges, Caroline [University of Massachusetts,↗

DOE OSTI2023

A step towards the final frontier: Lessons learned from acceptance testing of the first HPE/Cray EX 3000 system at ORNL

Summary In this article, we summarize the deployment of the Air Force Weather (AFW) HPC11 system at Oak Ridge National Laboratory (ORNL) including the process followed to successfully complete acceptance testing of the system. HPC11 is the first HPE/Cray EX 3000 system that has been successfully released to its user community in a federal facility. HPC11 consists of two identical 800‐node supercomputers, Fawbush and Miller, with access to two independent and identical lustre parallel file systems. HPC11 is equipped with Slingshot 10 interconnect technology and relies on the HPE Performance Cluster Manager software for system configuration. ORNL has a clearly defined acceptance testing process used to ensure that every new system deployed can provide the necessary capabilities to support user workloads. We worked closely with HPE and AFW to develop a set of tests that used the United Kingdom's Meteorological Office's Unified Model and 4‐dimensional variational data assimilation. We also included benchmarks and applications from the Oak Ridge Leadership Computing Facility portfolio to fully exercise the HPE/Cray programming environment and evaluate the functionality and performance of the system. Acceptance testing of HPC11 required parallel execution of each element on Fawbush and Miller. In addition, careful coordination was needed to ensure successful acceptance of the newly deployed lustre file systems alongside the compute resources. In this work, we present test results from specific system components and provide an overview of the issues identified, challenges encountered, and the lessons learned along the way.

Melesse Vergara, Verónica G.↗

DOE OSTI2025

Microstructure-Based Understanding of High-Temperature Deformation Behaviors in Laser Powder Bed Fusion (LPBF) 316H Stainless Steel

This report presents the results of high-temperature mechanical property testing and microstructural analysis of laser powder bed fusion (LPBF) 316H stainless steel (SS) conducted during Fiscal Year 2025 (FY25) under the U.S. Department of Energy, Office of Nuclear Energy’s Advanced Materials and Manufacturing Technologies (AMMT) program. The study builds upon prior work by expanding the mechanical property test matrix and advancing a microstructure-based mechanistic understanding of LPBF 316H SS performance, with a focus on the solution annealed (SA, 1100°C for 1 hour) materials. High-temperature tension, creep, fatigue, and creep-fatigue tests were performed. Thermal aging studies were conducted. Advanced characterization techniques, including scanning electron microscopy (SEM), scanning transmission electron microscopy (STEM), and high-energy synchrotron X-ray diffraction, were employed to investigate the microstructural evolution during thermal aging and mechanical testing. It was discovered that the as-built (AB) LPBF 316H SS exhibited precipitation kinetics during thermal aging that are 10–100 times faster than its wrought counterpart due to the presence of high densities of preferred nucleation sites, while the precipitation kinetics in SA LPBF 316H was under investigation. The accelerated precipitation of embrittling phases such as sigma phase in LPBF 316H SS compared to its wrought counterpart led to significant impacts on creep ductility. The influence of laser printing parameters and build orientations on fatigue and creep-fatigue performance was observed. In assessing the creep-fatigue performance, it was discovered that the SA LPBF 316H samples failed in less than 200 cycles under 595°C, 0.5% (strain amplitude) with a 60-minute hold time. This work establishes a mechanistic framework for predicting the long-term behavior of LPBF 316H SS, supporting its rapid qualification under the ASME BPVC. The findings contribute to the broader goal of enabling the deployment of advanced materials in next-generation nuclear energy systems. An outlook for FY26 work, including continued aging studies, mechanical testing, and microstructural characterization, is provided.

36 MATERIALS SCIENCE↗

DOE OSTI2025

MARVEL Utilization Plan

This report provides a high-level overview of the operational plan for the MARVEL microreactor. The main focus is on discussing testing and application demonstration opportunities that leverage the reactor. With the reactor rapidly progressing towards demonstration, along with the short operational window (2 years), it was deemed critical to start establishing a basis for how stakeholders can engage with the program and leverage the reactor as a testbed. The report discusses potential opportunities for using MARVEL leveraging from data/design access, novel controls testing, novel nuclear-electric applications, to novel nuclear-heat applications. It also provides guidance for interested stakeholders on potential funding opportunities that can be pursued to support tests during the operational lifetime of the reactor. The report also discusses the recommended strategy for outreach and the organization structure to review and down select project. It is important to emphasize that this is intended to be a living document with revisions issued as the MARVEL demonstration timeline evolves. Similarly, the framework for engagement is subject to change as the project nears construction. As such, this first revision to the original test plan highlights the new Microreactor Program-sponsored pathway for engaging with stakeholders via an Expression of Interest and Notice of Opportunity.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2015

Design studies and commissioning plans for plasma acceleration research station experimental program

Plasma acceleration research station is an electron beam driven plasma wakefield acceleration test stand proposed for CLARA facility in Daresbury Laboratory. In this paper, the interaction between the electron beam and the plasma is numerically characterised via 2D numerical studies by using VSIM code. The wakefields induced by a single bunch travelling through the plasma were found to vary from 200 MV/m to 3 GV/m for a range of bunch length, bunch radius, and plasma densities. Energy gain for the particles populating the bunch tail through the wakefields driven by the head of the bunch was demonstrated. After determining the achievable field for various beams and plasma configurations, a reference setting was determined for further studies. Considering this reference setting, the beam quality studies were performed for a two-bunch acceleration case. The maximum energy gain as well as the energy spread mitigation by benefiting from the beam loading was investigated by positioning the witness and driver bunches with respect to each other. Emittance growth mechanisms were studied considering the beam-plasma and beam-wakefield interactions. Eventually, regarding the findings, the initial commissioning plans and the aims for the later stages were summarised.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Status update on the US ODS development program

Three papers are attached highlighting some recent progress in the development and testing of Oxide Dispersion Strengthened ferritic steels in tube and plate form. Aydogan et al. (2016) and Alam et al. (2016) papers summarize testing and characterization that has been performed on plate and tube materials. In the Alam et al. paper it was noted that after cross-rolling plate material of 14YWT, microcracks were formed. This resulted from an (001) texture in the plane normal to the plate causing cracking microcracking within that plane. Such microcracking affects low temperature tensile properties up to 200C. It was not seen in tube material produced by hydrostatic extrusion. In the Aydogan et al. (2016) paper characterization was performed on tubes produced from the ODS material, 14YWT. Tubes were formed through hydrostatic extrusion of plate material and hydrostatic extrusion of spray formed tubes. It was noted that strong texture on {001}<110> was formed in the plate material while shear deformation during hot extrusion produced a strong <111> ll ND texture component. In the Aydogan et al. (2017) paper detailed analysis was performed on the change in oxide size with ion irradiation to doses >500 dpa at 450C. The results show strong stability for the 2-4 nm oxide particles with a reduction in size ~25% after 270 dpa and an increase in density.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Results from Electrochemical Leach Experiments under the DOE Technical Assistant Program

The activities described in this (report) are related to the analysis and testing of graphite and mine tailing samples provided by the Recipient for the extraction and recovery of embedded metals. This report focused on recovery of platinum group metals (PGMs), which appear in relatively high abundance, particularly technically important elements ruthenium and rhodium. Work performed involved assessment of materials followed by extraction tests using two methods. A novel electrochemically-driven route was compared to a chemical route for extraction of the metals. The electrochemically driven route showed similar results while producing the lixiviant in the electrochemical cell, hence reducing chemical requirements.

42 ENGINEERING↗

DOE OSTI2017

Implementation of new PRODIAG algorithm and simulation-based acceptance test - 219

This paper presents the improvement of an automated-reasoning computer program for nuclear power plant diagnosis, namely PRODIAG. PRODIAG, first developed at the Argonne National Laboratory, uses confluence-based reasoning to perform fault diagnosis in engineering systems that can be described by the conservation laws for mass, energy, and momentum. Therefore, unlike other plant configuration-dependent rule-based diagnosis algorithms, the code is generally applicable to a wide variety of plant configurations by simply replacing the plant instrumentation diagram (PID) database. The need for improvement was raised when the original PRODIAG failed to provide the requisite degree of extensibility and maintainability for new applications. These shortcomings have been addressed through a new code architecture that uses an objected-oriented logic-programming language in place of the original Prolog language and uses an open-source automated reasoning engine in place of the original hardwired rule-evaluation sequence. This paper presents the architecture and implementation details of the code transition. Verification and validation studies were performed for the new PRODIAG, which involved re-running the distinct fault cases defined at the time the code was originally developed. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2015

Development and Test of a 1,000 Level 3C Fiber Optic Borehole Seismic Receiver Array Applied to Carbon Sequestration

To address the critical site characterization and monitoring needs for CCS programs, US Department of Energy (DOE) awarded Paulsson, Inc. in 2010 a contract to design, build and test a fiber optic based ultra-large bandwidth clamped borehole seismic vector array capable of deploying up to one thousand 3C sensor pods suitable for deployment into high temperature and high pressure boreholes. Paulsson, Inc. has completed a design or a unique borehole seismic system consisting of a novel drill pipe based deployment system that includes a hydraulic clamping mechanism for the sensor pods, a new sensor pod design and most important – a unique fiber optic seismic vector sensor with technical specifications and capabilities that far exceed the state of the art seismic sensor technologies. These novel technologies were all applied to the new borehole seismic system. In combination these technologies will allow for the deployment of up to 1,000 3C sensor pods in vertical, deviated or horizontal wells. Laboratory tests of the fiber optic seismic vector sensors developed during this project have shown that the new borehole seismic sensor technology is capable of generating outstanding high vector fidelity data with extremely large bandwidth: 0.01 – 6,000 Hz. Field tests have shown that the system can record events at magnitudes much smaller than M-2.3 at frequencies up to 2,000 Hz. The sensors have also proved to be about 100 times more sensitive than the regular coil geophones that are used in borehole seismic systems today. The fiber optic seismic sensors have furthermore been qualified to operate at temperatures over 300°C (572°F). The fibers used for the seismic sensors in the system are used to record Distributed Temperature Sensor (DTS) data allowing additional value added data to be recorded simultaneously with the seismic vector sensor data.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2020

Generation IV Benchmarking of TRISO Fuel Performance Models Under Accident Conditions Final Report

The Generation IV International Forum (GIF) is a co-operative international endeavor of fourteen members organized to carry out the research and development needed to establish the feasibility and performance capabilities of the next generation nuclear energy systems. GIF selected six reactor technologies, amongst which is the Very High Temperature Reactor (VHTR) that is primarily dedicated to the cogeneration of electricity and hydrogen. The technical basis for VHTR is the tristructural isotropic (TRISO)-coated particle fuel, the graphite as the core structure, helium coolant, as well as the dedicated core layout and lower power density to removal decay heat in a natural way. At the heart of safety features of the VHTR concept lie the TRISO fuel particles that are designed to keep their structural integrity and retain fission products at temperatures up to 1600°C. As part as the design and future operation of VHTRs, a key aspect is the accurate prediction of fuel performance under irradiation and accident conditions. Modeling and simulation allow prediction of TRISO fuel behavior when subject to neutron flux and in high temperature accident scenarios. The refinement of the fuel performance models and codes is performed by comparison to in-pile and out-of-pile experimental data that reproduce the expected irradiation conditions in high temperature gas-cooled reactors (HTGRs). Historically, the International Atomic Energy Agency (IAEA) developed a benchmark dedicated to the validation of predictive methods for fuel and fission product behavior through the Coordinated Research Program CRP-2 (IAEA, 1997). CRP-2 was later updated to cover fuel fabrication, quality assurance, irradiation performance, safety testing, and spent fuel. The scope of the resulting CRP-6 benchmarks focused on HTGR fuel performance and fission product release (IAEA, 2012). Taking advantage of additional TRISO fuel fabrication, irradiation, and safety testing campaigns, GIF launched a Generation IV Benchmarking of TRISO Fuel Performance Models under Accident Conditions in late 2015. This GIF benchmark is a three-year program steered by Idaho National Laboratory (INL, USA). The other participants include the Japan Atomic Energy Agency (JAEA, Japan) and the Korea Atomic Energy Research Institute (KAERI, Korea). The objectives of the benchmark are to: follow on the IAEA CRP benchmarks, (2) model fission product release under accident conditions, (3) compare results obtained by the fuel performance modeling codes of the benchmark participants, and (4) compare these code predictions to experimental data. Safety tests chosen for modeling include the first and second experiments of the Advanced Gas Reactor program (AGR-1 and AGR-2) and the High Flux Reactor (HFR) EU1bis experiment. This report presents the results obtained by the three research institutions using their respective fuel performance modeling codes. Comparisons of the corresponding fission product release predictions are made with experimental data from AGR-1, AGR-2, and HFR-EU1bis. The benchmark results show good agreements between all participants but also show a general trend of over-prediction of the experimental release data, which is mainly attributed to the use of over-estimated diffusion coefficients.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2018

Development of Thermoacoustic Sensors for Sodium-cooled Fast Reactors

This Final Report refers to the project “Development of Thermoacoustic Sensors for Sodium-cooled Fast Reactor Systems”, which was led by Westinghouse Electric Company (Westinghouse) and carried out in collaboration with Argonne National Laboratory (ANL) and University of Pittsburgh. Thermo-acoustic Power Sensors (TAPS) are self-powered, wireless sensors envisioned for measuring key parameters, such as local temperature and neutron flux, in a nuclear reactor core. This project was intended to specifically investigate their applicability to Sodium-cooled Fast Reactors (SFR). TAPS are non-invasive (wireless) and passive (self-powered) devices. The passivity derives from their ability to use conditions that “naturally” exist in a nuclear reactor, such as gamma and neutron flux, as power sources. They generate oscillating pressure waves (i.e., sound waves) which, with a frequency and amplitude dependent upon these conditions, can travel through the core and associated structures, and reach the outside of the reactor vessel where a properly designed network of receivers can detect and interpret them. These receivers require a very small amount of power which, during loss of power events, can be provided for example by harvesting gamma radiation energy, thus resulting in a monitoring system that can function both during normal operation and during loss of power events. The project aimed at TAPS development through a series of tasks which are listed and briefly discussed as follows. TASK 1 – Sensor hardware design Subtask 1a: Assessment of sensor applications to SFRs Subtask 1b: Development of sensor functional requirements Subtask 1c: Definition of sensor hardware design specifications Task description: TAPS design was informed by considerations on their application (Subtask 1a), both the ultimate one in an SFR and the actual one in the ANL testing facilities that was intended to be used in support of the project. Considerations were made to identify optimum sensor design features that optimize the sensor size, materials, and output signal, for installation inside an SFR core. These considerations led to the development of Functional Requirements (Subtask 1b) and Design Requirements (Subtask 1c). TASK 2 – Sensor Hardware Manufacture Subtask 2a: Sensor hardware construction drawing development Subtask 2b: Sensor manufacture and assembly Task description: TAPS technical drawings were developed (Subtask 2a) using the Design Requirements established under Task 1. Subsequently, in spite of some problems which ultimately caused the program to be delayed, TAPS manufacturing was completed based on drawings (Subtask 2b). TASK 3 – Development of TAPS Signal Measurement System and TAPS Testing in Water Subtask 3a: Design, assembly and testing of signal measurement system, and TAPS testing in water Subtask 3b: Signal prediction-correction methodology development Task description: An assessment was performed on the techniques that can potentially be used to detect the signals emitted by the TAPS, e.g. a fiber-optic based acoustic signal measurement system, a laser vibrometer system, or an accelerometer-based system. The most suited technology, i.e. the accelerometer-based system, was developed further, and tested in water (Subtask 3a). Moreover, efforts were made to develop the methodology required to determine the actual system temperature and neutron flux distribution using differences between the measured and predicted TAPS responses (Subtask 3b). TASK 4 – Sensor System Testing in Sodium Subtask 4a: Test plan development Subtask 4b: Design, assembly and testing in small-scale sodium facility Subtask 4c: Design, assembly and testing in large-scale sodium and structures facility Task description: Upon proper test plan development (Subtask 4a), the fabricated TAPS was planned to be tested in sodium, by using two sodium facilities at ANL having different size and different purpose. The Under Sodium Viewing (USV) small-scale facility was intended to be used to investigate the effect of sodium on the sensor and its performance (Subtask 4b). The Mechanism Engineering Test Loop (METL) large-scale facility was instead intended to be used to assess the additional effect of prototypical SFR structures, such as fuel assembly mockup or parts of the core restrain structure, on sensor performance (Subtask 4c). As discussed in Section 3.2.2.7, unexpected issues during the TAPS manufacturing process resulted in some activities being delayed, with the TAPS and USV facility developed to the point to be ready for testing in sodium, however without the possibility to actually perform such testing (including the testing in METL) due to the end of the program’s performance period. Overall, through the development and testing (in water only) of two TAPS devices (a First-Generation TAPS followed by an optimized Second-Generation TAPS), the project confirmed the capability of this technology to generate acoustic signals proportional to temperature, which can be detected through a network of accelerometers identified as the best-suited type of receivers for acoustic signal detection. Moreover, the project also developed a computational model to predict the characteristics of the acoustic signals being generated, which combines thermal analysis of the TAPS with Finite Element Modeling (FEM)-aided acoustic characterization of the system. This model was benchmarked against experimental data collected during the project and, although general agreement was obtained, some limitations of the modeling methods were identified, which require additional development. Additional testing is needed in order to assess the effect, on TAPS operation and performance, of environmental changes resulting from the transition from water to liquid sodium. Such testing, which is suggested to be performed in the future, should look specifically at 1) both the effect resulting from the different thermoacoustic behavior of sodium (relative to water) and the effects of higher temperature on TAPS performance, and 2) the performance of the sensor-receiver system when multiple TAPS are used simultaneously and prototypical reactor structures are positioned in the testing environment. The latter testing is needed to assess the effects that potential signal attenuation/ distortion phenomena, as well as potential interference between signals emitted simultaneously, have on the performance of the technology for ultimate application in a nuclear reactor.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2026

Irradiation of Advanced Cladding Specimens in the High Flux Isotope Reactor: Capsule Designs and Test Matrix

The Advanced Fuels Campaign (AFC) has initiated the Advanced Reactor Cladding (ARC) irradiation campaign to generate irradiation performance data for candidate fuel cladding concepts. The campaign includes a diverse set of ferritic/martensitic steels, oxide dispersion strengthened (ODS) alloys, FeCrAlbased alloys, coated materials, and welded cladding specimens produced through multiple US Department of Energy (DOE) programs and international collaborations. Three complementary experimental thrusts comprise the campaign: tensile testing (ARC Tensile) to rapidly screen candidate alloys, fracture toughness testing (ARC Fracture) to evaluate irradiation effects on crack resistance, and tubular weld testing (ARC Weld) to quantify irradiation-induced changes in the mechanical performance of end cap welds. This report documents the irradiation campaign design, including the selected materials, specimen types, irradiation matrix, and capsule designs for irradiation within the High Flux Isotope Reactor (HFIR). A total of 14 irradiation capsules were developed to achieve target irradiation temperatures between 300°C and 600°C and doses up to 30 dpa. Thermal analyses were performed using finite element methods to establish capsule geometries capable of achieving the desired specimen temperatures while accommodating differences in specimen geometry and material properties. The resulting capsule designs provide the basis for irradiation of the AFC-ARC experimental matrix and subsequent post-irradiation examination to assess the effects of neutron irradiation on advanced cladding materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Construction and testing of sMDT tubes at the University of Michigan for the ATLAS Muon Spectrometer upgrade

This paper reports on the design and construction of infrastructure and test stations for small-diameter monitored drift tube (sMDT) assembly and testing at the University of Michigan (UM) to prepare for the ATLAS Muon Spectrometer upgrade for the high-luminosity program of the Large Hadron Collider. Procedures of the tube assembly and quality assurance and control (QA/QC) tests are described in detail. More than 99% of the tubes meet the tube QA/QC specifications based on 2100 tubes built at UM. The UM test stations are also used for QA/QC testing on the tubes constructed at Michigan State University. Furthermore, these tubes are being used to construct the sMDT chambers which will replace the current MDT chambers of the barrel inner station of the Muon Spectrometer.

47 OTHER INSTRUMENTATION↗

DOE OSTI2015

In service inspection and repair of sodium cooled ASTRID prototype

In the frame of the large R and D work which is performed for the future ASTRID sodium cooled prototype, In Service Inspection and Repair (ISI and R) has been identified as a major issue to be taken into account in order to enlarge the plant safety, to consolidate its availability and to protect the associated investment. After the first part of pre-conceptual design phase (2008-2012), the running second part of pre-conceptual phase (2013-2015) allows to increase the ISI and R tool ability for immersed sodium structures of ASTRID, at about 200 deg. C, on the basis of consolidated specifications and thanks to their qualification through more and more realistic laboratory tests and simulation with CIVA code. ISI and R items are being developed and qualified during a pluri-annual program which mainly deals with the reactor block structures, the primary components and circuit, and the Power Conversion System. It ensures a strong connection between the reactor designers and inspection specialists, as the optimization of inspectability and repairability is looked at: this already induced specific rules for design, in order to shorten and ease the ISI and R operations, which have been merged into RCC-MRx rules. In the frame of increasing technology readiness level with corresponding performance demonstration, this paper presents R and D dealing with the ISI and R items: it highlights the sensor development (both ultrasonic and electromagnetic concepts, compatible with sodium at 200 deg. C), then their applications for ASTRID structure control (under sodium telemetry, imaging and NDE). Activity for repair is also presented (a single laser tool for sodium sweeping, machining and welding), and finally the effort for associated robotic (generic program for ASTRID applications, specific technological tools for sodium medium, tight immersed bell). The main results of testing and simulation are given for telemetry, vision, NDE applications, laser process repair and under sodium sealing. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2017

Wallula Basalt Pilot Demonstration Project: Post-injection Results and Conclusions

Deep underground geologic formations are emerging as a reasonable option for long-term storage of CO 2 , including large continental flood basalt formations. At the GHGT-11 and GHGT-12 conferences, progress was reported on the initial phases for Wallula Basalt Pilot demonstration test (located in Eastern Washington state), where nearly 1,000 metric tons of CO 2 were injected over a 3-week period during July/August 2013. The target CO 2 injection intervals were two permeable basalt interflow reservoir zones with a combined thickness of ~20 m that occur within a layered basalt sequence between a depth of 830-890 m below ground surface. During the two-year post-injection period, downhole fluid samples were periodically collected during this post-injection monitoring phase, coupled with limited wireline borehole logging surveys that provided indirect evidence of on-going chemical geochemical reactions/alterations and CO 2 disposition. A final detailed post-closure field characterization program that included downhole fluid sampling, and performance of hydrologic tests and wireline geophysical surveys. Included as part of the final wireline characterization activities was the retrieval of side-wall cores from within the targeted injection zones. These cores were examined for evidence of in-situ mineral carbonization. Visual observations of the core material identified small globular nodules, translucent to yellow in color, residing within vugs and small cavities of the recovered basalt side-wall cores, which were not evident in pre-injection side-wall cores obtained from the native basalt formation. Characterization by x-ray diffraction identified these nodular precipitates as ankerite, a commonly occurring iron and calcium rich carbonate. Isotopic characterization (δ 13 C, δ 18 O) conducted on the ankerite nodules indicate a distinct isotopic signature that is closely aligned with that of the injected CO 2 . Both the secondary mineral nodules and injected CO 2 are measurably different from the isotopic content of basalt, injection zone groundwater and for naturally occurring calcite. Final post-injection wireline geophysical logging results also indicate the presence of free-phase CO 2 at the top of the two injection interflow zones, with no vertical migration of CO 2 above the injection horizons. Furthermore, these findings are significant and demonstrate the feasibility of sequestering CO 2 in a basalt formation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials

We report the MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ( C ij ) obtained from any ab-initio density-functional theory (DFT) code. The current version of this package reads the output of VASP, ABINIT, and Quantum Espresso codes (but it can be easily generalized to any other DFT code) and performs the appropriate post-processing of elastic constants as per the requirement of the user. This program can also detect the input structure's crystal symmetry and test the mechanical stability of all crystal classes using the Born-Huang criteria. Various useful material-specific properties such as elastic moduli, longitudinal and transverse elastic wave velocities, Debye temperature, elastic anisotropy, 2D layer modulus, hardness, Pugh's ratio, Cauchy's pressure, Kleinman's parameter, and Lame's coefficients, can be estimated using this program. Another existing feature of this program is to employ the ELATE package (2016) [29] and plot the spatial variation of several elastic properties such as Poisson's ratio, linear compressibility, shear modulus, and Young's modulus in three dimensions. Further, the MechElastic package can plot the equation of state (EOS) curves for energy and pressure for a variety of EOS models such as Murnaghan, Birch, Birch-Murnaghan, and Vinet, by reading the inputted energy/pressure versus volume data obtained via numerical calculations or experiments. This package is particularly useful for the high-throughput analysis of elastic and mechanical properties of materials.

2D materials↗

DOE OSTI2015

Advanced Hydrogen Turbine Development

Under the sponsorship of the U.S. Department of Energy (DOE) National Energy Technology Laboratories, Siemens has completed the Advanced Hydrogen Turbine Development Program to develop an advanced gas turbine for incorporation into future coal-based Integrated Gasification Combined Cycle (IGCC) plants. All the scheduled DOE Milestones were completed and significant technical progress was made in the development of new technologies and concepts. Advanced computer simulations and modeling, as well as subscale, full scale laboratory, rig and engine testing were utilized to evaluate and select concepts for further development. Program Requirements of: A 3 to 5 percentage point improvement in overall plant combined cycle efficiency when compared to the reference baseline plant; 20 to 30 percent reduction in overall plant capital cost when compared to the reference baseline plant; and NOx emissions of 2 PPM out of the stack. were all met. The program was completed on schedule and within the allotted budget

42 ENGINEERING↗

DOE OSTI2022

Experience of Migrating a Parallel Graph Coloring Program from CUDA to SYCL

We describe the experience of converting a CUDA implementation of a parallel graph coloring algorithm to SYCL. The goals are for our work to be useful to application and compiler developers by providing a detailed description of migration paths between CUDA and SYCL. We will describe how CUDA functions are mapped to SYCL functions. Evaluating the CUDA and SYCL implementations of the algorithm shows that the performance of SYCL and CUDA kernels are comparable over the test graph set on NVIDIA P100 and V100 GPUs. The SYCL program also allows for performance evaluation with the OpenCL and Level Zero interfaces and power profiling on an Intel GPU computing platform.

97 MATHEMATICS AND COMPUTING↗