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At least 19 records

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DOE OSTI2024

Designing and prototyping extensions to the Message Passing Interface in MPICH

As HPC system architectures and the applications running on them continue to evolve, the MPI standard itself must evolve. The trend in current and future HPC systems toward powerful nodes with multiple CPU cores and multiple GPU accelerators makes efficient support for hybrid programming critical for applications to achieve high performance. However, the support for hybrid programming in the MPI standard has not kept up with recent trends. The MPICH implementation of MPI provides a platform for implementing and experimenting with new proposals and extensions to fill this gap and to gain valuable experience and feedback before the MPI Forum can consider them for standardization. Here, in this work, we detail six extensions implemented in MPICH to increase MPI interoperability with other runtimes, with a specific focus on heterogeneous architectures. First, the extension to MPI generalized requests lets applications integrate asynchronous tasks into MPI’s progress engine. Second, the iovec extension to datatypes lets applications use MPI datatypes as a general-purpose data layout API beyond just MPI communications. Third, a new MPI object, MPIX_Stream, can be used by applications to identify execution contexts beyond MPI processes, including threads and GPU streams. MPIX stream communicators can be created to make existing MPI functions thread-aware and GPU-aware, thus providing applications with explicit ways to achieve higher performance. Fourth, MPIX Streams are extended to support the enqueue semantics for offloading MPI communications onto a GPU stream context. Fifth, thread communicators allow MPI communicators to be constructed with individual threads, thus providing a new level of interoperability between MPI and on-node runtimes such as OpenMP. Lastly, we present an extension to invoke MPI progress, which lets users spawn progress threads with fine-grained control to adapt the communication performance to their application designs. We describe the design and implementation of these extensions, provide usage examples, and highlight their expected benefits with performance results.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Added value of site load measurements in probabilistic lifetime extension: a Lillgrund case study

Site-specific fatigue estimation is an essential part of wind turbine lifetime extension, with various methods depending on data availability. The present study compares probabilistic lifetime extension assessment results for rotor blades with and without load measurements. It also addresses two key questions in such assessments: the applicability of the Frandsen model for estimating waked turbulence under complex and mixed wake conditions and the extrapolation of mid-term data over longer time periods. The case study wind turbine is SWT-2.3-93, located at the edge of the Lillgrund wind farm, situated in the Øresund Strait between Denmark and Sweden. The turbine is extensively instrumented, with 5 years of data available from its supervisory control and data acquisition (SCADA) system. Although the Frandsen turbulence estimates deviate in a different manner from measurements at below- and above-rated mean wind speeds, the model remains a conservative approach for fatigue load prediction and reliability. In the current case study, the site-specific assessment using strain gauge measurements yields a 33 % higher annual fatigue reliability index after 35 years compared to a scenario based on the Frandsen estimation combined with ambient environmental data and a generic aeroelastic model. The results also demonstrate that the sensitivity of fatigue reliability to load uncertainty is negligible when load measurements are used directly but relatively high when relying on the Frandsen model in combination with a generic aeroelastic model. Overall, the high variability of the lifetime extension in different scenarios of data availability and accuracy shows the importance and added value of high-quality measurements combined with wind-farm-level SCADA and a model updated in real time (digital twins).

17 WIND ENERGY↗

DOE OSTI2024

A modular and extensible CHARMM-compatible model for all-atom simulation of polypeptoids

Peptoids (N-substituted glycines) are a class of sequence-defined synthetic peptidomimetic polymers with applications including drug delivery, catalysis, and biomimicry. Classical molecular simulations have been used to predict and understand the conformational dynamics of single chains and their self-assembly into morphologies including sheets, tubes, spheres, and fibrils. The CGenFF-NTOID model based on the CHARMM General Force Field has demonstrated success in accurate all-atom molecular modeling of peptoid structure and thermodynamics. Extension of this force field to new peptoid side chains has historically required reparameterization of side chain bonded interactions against ab initio data. This fitting protocol improves the accuracy of the force field but is also burdensome and precludes modular extensibility of the model to arbitrary peptoid sequences. In this work, we develop and demonstrate a Modular Side Chain CGenFF-NTOID (MoSiC-CGenFF-NTOID) as an extension of CGenFF-NTOID employing a modular decomposition of the peptoid backbone and side chain parameterizations, wherein arbitrary side chains within the large family of substituted methyl groups (i.e., –CH 3 , –CH 2 R, –CHRR', and –CRR'R") are directly ported from CGenFF. We validate this approach against ab initio calculations and experimental data to develop a MoSiC-CGenFF-NTOID model for all 20 natural amino acid side chains along with 13 commonly used synthetic side chains and present an extensible paradigm to efficiently determine whether a novel side chain can be directly incorporated into the model or whether refitting of the CGenFF parameters is warranted. We make the model freely available to the community along with a tool to perform automated initial structure generation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Tracking the spatial and temporal links between late Cenozoic extension and magmatism in the Death Valley region (California, USA)

The relationship between late Cenozoic magmatism and extension in the central Basin and Range province (western United States) is complex, necessitating high-precision geochronology to understand its spatiotemporal connections. In the Death Valley region (California), the lack of high-precision U-Pb zircon ages has limited our understanding of the timing of pluton formation and its links to regional extension. We present new high-precision chemical abrasion-isotope dilution-thermal ionization mass spectrometry 206 Pb/ 238 U zircon ages and trace element analyses for eight Death Valley plutons. Our findings reveal three distinct phases of intrusive magmatism: (1) emplacement of shallow rapakivi granites at 13.2 Ma, (2) construction of the mid-crustal Black Mountains intrusive complex at 11.3 Ma, and (3) late emplacement of shallow, compositionally diverse intrusions at 8.2 Ma. A gap in zircon crystallization between 10 Ma and 8.2 Ma coincides with exhumation of the Black Mountains and a transition from sill to dike emplacement. The dominance of rapakivi granites in the Death Valley region, which is rare among Cenozoic granitoids, is likely a result of rapid crustal extension that induces adiabatic decompression. A comparison of the timing of volcanism, plutonism, and tectonic events in Death Valley reveals that intrusive magmatism closely tracks the locus of extension, underscoring the plutonic record as a vital link for understanding regional tectonics and changes in plate boundary dynamics during this period.

58 GEOSCIENCES↗

DOE OSTI2025

An Extension Industrial Assessment Center in Eastern Great Lakes Region

The extension IAC at CWRU is funded for 3 years to conduct 10 assessments of small and medium-sized manufacturing facilities each year in Eastern Great Lakes region. Total 30 assessments was proposed in the SOPO but due to the Covid-19 pandemic, the IAC program was suspended for 1.5 years. A total of 20 assessments was contracted to the extension IAC at CWRU which have been successfully accomplished. In the proposal, we proposed to train 18 students in the extension IAC program, and actually we selected and trained 19 students even though the IAC project was suspended during half of its project period.

42 ENGINEERING↗

DOE OSTI2024

Implementation of an extensible property modeling framework in ESPEI with applications to molar volume and elastic stiffness models

Property models are becoming more widely adopted by commercial Calphad databases, but they are not nearly as common in non-commercial or traditional academic Calphad databases. A primary driver is that user-friendly Calphad modeling tools that support property models are not widely available. Here we present new property modeling capabilities that have been implemented in ESPEI (the Extensible, Self-optimizing Phase Equilibrium Infrastructure). These capabilities include both generating property model parameters from data and improvements to the algorithmic selection of the most appropriate model from a series of candidates. Additionally, two illustrative examples are given that use ESPEI to fit different property models. First, we generate molar volume model parameters for Group IV, V, and VI refractory BCC alloys based on the model by Lu et al. (2005). Second, we demonstrate the extensibility of ESPEI’s property modeling capabilities by implementing a custom PyCalphad model for BCC elastic stiffness parameters to generate and compare parameters to the ones assessed by Marker et al. (2018) using the same data. Property models generated by ESPEI can be used in PyCalphad or further optimized with uncertainty quantification using ESPEI.

36 MATERIALS SCIENCE↗

DOE OSTI2025

An NCrystal extension for thermal neutron scattering in MCNP

A new extension for MCNP has been developed that incorporates the NCrystal thermal scattering package in the form of a Fortran to C++ wrapper, which adds the capability to describe thermal neutron scattering in the NCrystal formalism instead of the ACE tabular format. This can be used to described poly- or single-crystalline materials as well as liquids. In conclusion, the functionality of this extension to MCNP is illustrated using a layered crystal monochromator, leakage of neutrons from a moderating sphere of material, and by simulating criticality benchmarks.

MCNP↗

DOE OSTI2024

Extensive hydrogen incorporation is not necessary for superconductivity in topotactically reduced nickelates

Abstract A key open question in the study of layered superconducting nickelate films is the role that hydrogen incorporation into the lattice plays in the appearance of the superconducting state. Due to the challenges of stabilizing highly crystalline square planar nickelate films, films are prepared by the deposition of a more stable parent compound which is then transformed into the target phaseviaa topotactic reaction with a strongly reducing agent such as CaH 2 . Recent studies, both experimental and theoretical, have introduced the possibility that the incorporation of hydrogen from the reducing agent into the nickelate lattice may be critical for the superconductivity. In this work, we use secondary ion mass spectrometry to examine superconducting La 1−x X x NiO 2 / SrTiO 3 (X= Ca and Sr) and Nd 6 Ni 5 O 12 / NdGaO 3 films, along with non-superconducting NdNiO 2 / SrTiO 3 and (Nd,Sr)NiO 2 / SrTiO 3 . We find no evidence for extensive hydrogen incorporation across a broad range of samples, including both superconducting and non-superconducting films. Theoretical calculations indicate that hydrogen incorporation is broadly energetically unfavorable in these systems, supporting our conclusion that extensive hydrogen incorporation is not generally required to achieve a superconducting state in layered square-planar nickelates.

Science & Technology - Other Topics↗

DOE OSTI2024

Primordial nucleosynthesis with non-extensive statistics

The conventional Big Bang model successfully anticipates the initial abundances of 2 H(D), 3 He, and 4 He, aligning remarkably well with observational data. However, a persistent challenge arises in the case of 7 Li, where the predicted abundance exceeds observations by a factor of approximately three. Despite numerous eﬀorts employing traditional nuclear physics to address this incongruity over the years, the enigma surrounding the lithium anomaly endures. In this context, we embark on an exploration of Big Bang nucleosynthesis (BBN) of light element abundances with the application of Tsallis non-extensive statistics. A comparison is made between the outcomes obtained by varying the non-extensive parameter q away from its unity value and both observational data and abundance predictions derived from the conventional big bang model. Here, a good agreement is found for the abundances of 4 He, 3 He and 7 Li, implying that the lithium abundance puzzle might be due to a subtle fine-tuning of the physics ingredients used to determine the BBN. However, the deuterium abundance deviates from observations.

Bertulani, Carlos A.↗

DOE OSTI2024

Overview of SAVY-4000 Lifetime Extension Activities in Fiscal Year 2024

This report provides an overview of activities engaged in during the 2024 fiscal year in support of the SAVY-4000 (hereafter “SAVY”) lifetime extension. As the final full year prior to the submittal of the technical basis, efforts were made to assess the current understanding regarding SAVY degradation in service as well as any knowledge that provided a more substantive view of the challenges that SAVYs face in storage. Close coordination with the stakeholders (i.e. LANL program office) ensured alignment with expectations regarding timelines for the remainder of the activities supporting the technical basis document for the lifetime extension request.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Colorado State University Extension Industrial Assessment Center

Since its inception in 1984, the Colorado State University Industrial Assessment Center has performed industrial assessments at more than 720 manufacturing facilities in Colorado, Montana, Nebraska, Nevada, New Mexico, North Dakota, South Dakota, Utah, and Wyoming. From 2017 to 2019 there was a funding gap and the IAC shutdown. In 2020 through DOE extension funding the University relaunched the IAC as an extension center in order to provide assessments to underserved areas. Under this award, the CSU Industrial Assessment Center (IAC) was rebuilt with the help of student employees and the director. The CSU team experienced difficulty as the program was in the process of being restarted right as the 2020 pandemic hit. Nonetheless, the CSU IAC was instrumental in providing energy assessments to manufacturers in Colorado and Wyoming during the period of performance of 09/2019 – 12/2022. The Department of Energy's Industrial Assessment Centers (IACs) provide a valuable service to small and medium-sized manufacturers seeking to optimize their operations. These university-based centers offer no-cost, on-site assessments conducted by engineering faculty and students, analyzing energy consumption, production processes, and waste streams. They utilize advanced data acquisition systems to record operational data, and then use the data to create assessment recommendations. These recommendations form the foundation of the comprehensive energy report. The comprehensive report delivers actionable recommendations for enhancing energy efficiency, reducing waste, and reducing greenhouse gas emissions and improving productivity, often identifying significant cost savings. Furthermore, IACs facilitate access to implementation grants, enabling the businesses to readily adopt these improvements. This program not only strengthens individual businesses but also contributes to national goals of training the next generation of energy experts, as well as increasing industrial competitiveness and reduced environmental impact.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2026

Existing Hydropower Assets (EHA) Puerto Rico Plant Database Extension

This dataset is an extension and subset of the Existing Hydropower Assets (EHA) Plant Database, 2025, released by Oak Ridge National Laboratory through HydroSource covering hydropower plants in Puerto Rico. The extension enhanced EHA to support modeling performed under the Department of Energy Hydropower Office's SECURE Water Act Section 9505 Fourth Assessment (9505). Included is a spatial dataset containing the location of the powerhouse and plant characteristics and a spatial dataset containing the location of the point-of-diversion and plant characteristics. Enhancements made in this dataset from EHA include updating plant’s spatial locations to explicitly represent the location of the powerhouse; identifying a plant’s point-of-diversion (source of water) spatial location; adding additional plants not included in the 2025 EHA, and revising attributes with updated information.

Broman, Daniel P [Pacific Northwest National Labor↗

DOE OSTI2026

Existing Hydropower Assets (EHA) Hawaii Plant Database Extension

This dataset is an extension and subset of the Existing Hydropower Assets (EHA) Plant Database, 2025, released by Oak Ridge National Laboratory through HydroSource covering hydropower plants in Hawaii. The extension enhanced EHA to support modeling performed under the Department of Energy Hydropower Office's SECURE Water Act Section 9505 Fourth Assessment (9505). Included is a spatial dataset containing the location of the powerhouse and plant characteristics and a spatial dataset containing the location of the point-of-diversion and plant characteristics. Enhancements made in this dataset from EHA include updating plant’s spatial locations to explicitly represent the location of the powerhouse; identifying a plant’s point-of-diversion (source of water) spatial location; adding Intertie Region as and attributes, and revising the County, Pt_Own, OwType, and Dam_Own attributes with updated information.

Broman, Daniel P [Pacific Northwest National Labor↗

DOE OSTI2026

Existing Hydropower Assets (EHA) Alaska Plant Database Extension

This dataset is an extension and subset of the Existing Hydropower Assets (EHA) Plant Database, 2025, released by Oak Ridge National Laboratory through HydroSource covering hydropower plants in Alaska. The extension enhanced EHA to support modeling performed under the Department of Energy Hydropower Office's SECURE Water Act Section 9505 Fourth Assessment (9505). Included is a spatial dataset containing the location of the powerhouse and plant characteristics and a spatial dataset containing the location of the point-of-diversion and plant characteristics. Enhancements made in this dataset from EHA include updating plant’s spatial locations to explicitly represent the location of the powerhouse; identifying a plant’s point-of-diversion (source of water) spatial location; adding State of Alaska Plant ID, Intertie Region, and Alaska Energy Region as attributes, and revising the County, Pt_Own, OwType, and Dam_Own attributes with updated information.

Broman, Daniel P [Pacific Northwest National Labor↗

DOE OSTI2025

Analytic soliton solutions of nonlinear extensions of the Schrödinger equation

A method is presented to construct analytic solitary wave solutions in nonlinear extensions of the Schrödinger equation starting from analytic solutions of the ordinary Schrödinger equation. We provide several examples illustrating the method. We rederive three well-known soliton solutions including the N-dimensional non-relativistic Gausson as well as the one-dimensional 1 / cosh-soliton and a theory with a power-like nonlinearity proportional to |ψ| 2λ with λ > 0. We also find several new solutions in different nonlinear theories in various space dimensions which, to the best of our knowledge, have not yet been discussed in literature. Our method can be used to construct further nonlinear theories and generalized to relativistic soliton theories, and may have many applications.

Analytical soliton solutions↗

DOE OSTI2026

A framework and calculator for evaluating the impacts of shelf life extension and other food loss and waste reduction technologies

Optimization of the food supply chain (FSC) depends on reducing food waste, especially at the consumer stage, where a substantial portion of food is not eaten, but instead disposed of via landfill, incineration, or in-sink disposals. One key strategy is to increase the time that consumers have before food goes bad or expires. This study developed a framework to assess the efficacy of shelf-life extension (SLE) technologies for mitigating food loss and waste (FLW), such as packaging improvements. The impact flows through the entire FSC, reducing FLW, energy use, and other inputs at each stage. The framework and resulting calculator can be used to evaluate the impact of FLW reduction at any stage for any food commodity. As shown by two SLE cases, the calculator is valuable for policy-makers, government entities, and professionals, specifically those in marketing, business development, and capital projects teams, to comprehensively evaluate the impacts of FLW reduction technologies and practices. The framework and calculator are sensitive to the shape of the consumption curve, the fraction of inedible waste, and the current shelf life. The calculator was used to assess the impacts of the United States goal of reducing food waste by consumers through various SLE lengths. It was found that uptake of several near-ready-to-deploy SLE technologies would reduce annual food production demand by about 10–19 MMT and supply chain energy consumption by 240–410 PJ in the United States.

Food loss and waste (FLW)↗

DOE OSTI2025

Radiation Shielding Analysis of Linac Extension Area in APS Using FLUKA and PHITS Monte Carlo Radiation Transport Codes

The Linac extension area tunnel can accept 300- to 500-MeV electrons for experiments. Radiations from various normal and accident beam loss scenarios were analyzed with the FLUKA and PHITS Monte Carlo radiation transport codes. In normal beam loss scenarios, the beam was dumped on the horizontal and vertical beam dumps, while the accident scenarios were horizontal and vertical mis-steered beams that can occur due to incorrect beam energy and magnet settings. The extent of beam deviation, which was established using particle tracking studies, was used to define the beam directions in the Monte Carlo transport calculations. Further, a mis-steered condition, where the beam was not intercepted by the dumps, was also analyzed. For the horizontal dump, the PHITS results above the berm were higher for neutrons and somewhat lower for photons, compared to the FLUKA results. Comparison of the secondary particle yields from FLUKA and PHITS from an Al block with dimensions comparable to what was used in the beam dumps showed a 40% higher neutron yield and a 10% lower photon yield. Finally, to ensure compliance with Argonne National Laboratory's shielding policy, the design of the horizontal beam dump was modified, and additional shielding was recommended.

FLUKA↗

DOE OSTI2025

Updating the MCNP neutron guide extension for supermirror absorption, gamma production, and neutron polarization

As supermirror technology has developed, there is a trend towards higher m-values for supermirrors which propagate more neutrons with higher divergence to experimental areas. These supermirrors have thousands of alternating layers of typically nickel and titanium with varying thicknesses deposited on the surface. Neutrons of grazing incidence are reflected from these layers with a probability dependent on the angle of incidence and the wavelength of the neutron. Those neutrons that are not reflected may be captured in the supermirror layers and produce high energy gamma rays that require shielding. The supermirror extension for MCNP has been updated to estimate the capture of neutrons in the supermirror layers of a neutron guide through the banking of photons in a virtual supermirror layer and the reduction of the weight of the neutrons transmitted into the substrate. A new functionality has been added to simulate neutron polarization specifically in the context of a supermirror polarizer for neutron beamlines. In conclusion, the underlying theory, code implementation in MCNP, and examples of gamma production and a V-cavity polarizer will be discussed.

Gamma production↗