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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

WE-FG-207B-02: Material Reconstruction for Spectral Computed Tomography with Detector Response Function

Purpose: Different from the conventional computed tomography (CT), spectral CT based on energy-resolved photon-counting detectors is able to provide the unprecedented material composition. However, an important missing piece for accurate spectral CT is to incorporate the detector response function (DRF), which is distorted by factors such as pulse pileup and charge-sharing. In this work, we propose material reconstruction methods for spectral CT with DRF. Methods: The polyenergetic X-ray forward model takes the DRF into account for accurate material reconstruction. Two image reconstruction methods are proposed: a direct method based on the nonlinear data fidelity from DRF-based forward model; a linear-data-fidelity based method that relies on the spectral rebinning so that the corresponding DRF matrix is invertible. Then the image reconstruction problem is regularized with the isotropic TV term and solved by alternating direction method of multipliers. Results: The simulation results suggest that the proposed methods provided more accurate material compositions than the standard method without DRF. Moreover, the proposed method with linear data fidelity had improved reconstruction quality from the proposed method with nonlinear data fidelity. Conclusion: We have proposed material reconstruction methods for spectral CT with DRF, whichprovided more accurate material compositions than the standard methods without DRF. Moreover, the proposed method with linear data fidelity had improved reconstruction quality from the proposed method with nonlinear data fidelity. Jiulong Liu and Hao Gao were partially supported by the NSFC (#11405105), the 973 Program (#2015CB856000), and the Shanghai Pujiang Talent Program (#14PJ1404500).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

kynema-fmb [SWR-23-07]

Kynema-FMB (FKA: Kynema) is an open-source performance portable flexible multibody (FMB) dynamics solver designed for time-domain simulations. While originally tailored for wind turbine structural dynamics, the formulation and implementation are those of a general flexible-multidbody dynamics solver that can readily be applied to a wide range of systems. Kynema was designed with a narrow focus, namely to provide a lightweight, fast, accurate FMD solver for coupling to computational-fluid-dynamics (CFD) codes, especially the CFD codes in the Kynema suite, for fluid-structure-interaction (FSI) simulations. Kynema-FMB is equipped to model systems that can be represented as a collection of beams and rigid bodies that are connected through constraints. Degrees of freedom are defined in the inertial/global frame of reference and include displacements and rotations (formally as rotation matrices, but stored as quaternions). The underlying formulation is built on a Lie-group time integrator designed for index-3 differential-algebraic equations, which is second-order accurate in time (Bruls et al., 2012). Beam models are based on geometrically exact beam theory and are discretized as high-order spectral finite elements similar to those in BeamDyn (Wang et al., 2017). The governing equations for a FMD system like a wind turbine constitute a highly nonlinear system of constrained partial-differential equations. Kynema-FMB uses analytical Jacobians in the nonlinear-system solves in each time step. Linear systems use sparse storage and several third-party sparse-linear-system solvers are enabled. Ill conditioning of linear systems is mitigated with preconditioning described in Bottasso et al, 2008. Kynema-FMB is integrated with a simple open-source controller (ROSCO). There is an application programming interface (API) for coupling to geometry-resolved CFD (like that in Sharma et al., 2023) and actuator-force CFD (like that in Kuhn et al., 2025). In the latter, for actuator-line models, Kynema-FMB includes an internal blade-element solver that depends on user-provided lookup tables for coefficients of lift and drag, i.e., aerodynamic polars. Kynema-FMB is written in C++ and leverages Kokkos and Kokkos-Kernels (KokkosEcosystem) as its performance portability layer enabling simulations on both CPU and GPU systems. The repository is equipped with extensive automated testing at the unit and regression/system levels. The following describes the high-level development objectives conceived for Kynema: *Kynema will follow modern software development best practices, including test-driven development (TDD), version control, hierarchical automated testing, and continuous integration (CI) for a robust development environment. *The core data structures are memory efficient and enable vectorization and parallelization at multiple levels. *Data structures are data-oriented to exploit methods for accelerated computing including high utilization of chip resources (e.g., single instruction multiple data (SIMD) instruction sets) and parallelization using GP-GPUs. *The computational algorithms incorporate robust open-source libraries for mathematical operations, resource allocation, and data management. *The API design considers multiple stakeholder needs and ensure integration with existing and future ecosystems for data science, machine learning, and AI. *Kynema-FMB is written in modern C++ and leverages Kokkos as its performance-portability library with inspiration from the kynema stack.

Sprague, MichaelA.↗
DOE OSTI2018

Topology Optimization for Nonlinear Transient Applications Using a Minimally Invasive Approach (LDRD Final Report)

The purpose of this project was to devise, implement, and demonstrate a method that can use Sandia's existing analysis codes (e.g., Sierra, Alegra, the CTH hydro code) with minimal modification to generate objective function gradients for optimization-based design in transient, non-linear, coupled-physics applications. The approach uses a Moving Least Squares representation of the geometry to substantially reduce the number of geometric degrees of freedom. A Multiple-Program Multiple-Data computing model is then used to compute objective gradients via finite differencing. Details of the formulation and implementation are provided, and example applications are presented that show effectiveness and scalability of the approach.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Determination of attenuation coefficients of heavyweight concretes containing colemanite by using {sup 133}Ba radioactive isotope source - Paper 140

As it is well known, colemanite is a boron ore. Boron is one of the most important underground richness of Turkey. Boron is employed as a constituent material of neutron shielding because of its high absorption of thermal neutrons. Barite ore includes BaSO{sub 4}, which is a well photon radiation absorbent. The literature about radiation attenuation in heavy concretes (including boron and barite ores) is fairly abundant. Abdo and Abdo et al. theoretically calculated and determined cross section by using XCOM computer program for photon and neutron radiations shielding. Akkurt et al. measured radiation transmission of heavy concretes including normal and barite aggregates for different γ-ray energies and calculated linear attenuation coefficients. Bashter et al. studied heavy concretes including hematite-serpentine, ilmenite-limonite as control absorber in nuclear reactors γ-rays and neutron particles shielding. Bashter and Bashter et al. studied heavy concretes including hematite-serpentine, ilmenite-limonite, basalt-magnetite, ilmenite, basalt, steel and magnetite for only photon radiation shielding and calculated linear and mass attenuation coefficients from 10 keV to 1 GeV. Dealmeid et al. studied radiation transmission and angular distribution for 25 MV X-rays by using LINAC. Demir and Keles measured radiation transmission of concrete including boron waste for 59.54 and 80.99 keV γ-rays. Kaplan reported about many heavy concretes studies in his book. Kitis et al. studied heavy concretes including barite aggregates for cyclotron shielding. Mollah et al. determined concretes including ilmenite and magnetite aggregates for neutron shielding by using {sup 252}Cf radioactive source and BF{sub 3} neutron detector. Yarar and Bayuelken studied concretes including colemanite aggregates for neutron shielding. In this paper, we have measured radiation transmission of thirteen different heavy concretes produced by using barite, colemanite and normal aggregates for 276, 303, 356 and 383 keV γ-ray energies of {sup 133}Ba radioactive isotope by using CdTe semiconductor detector and calculated linear and mass attenuation coefficients. Results were compared to X-ray mass attenuation coefficient values of NIST. The attenuation of γ-ray photons is governed primarily by the atomic number and density of the concrete as a shielding material. Photon attenuation depends on pair production, photoelectric effect and Compton scattering. In this study, linear attenuation coefficients (μ) decrease with the increasing the photon energy for these concretes. Heavy elements there is a fairly sharp minimum in the absorption cross section at about this energy region. It is indicated that attenuation coefficient is useful parameter for radiation shielding. As known, the linear attenuation coefficients of the concretes used in this study at these γ-ray energies are not available in the literature by using CdTe semiconductor detectors. The data shows the effects of including boron-rich colemanite or barium-rich barite in addition to normal aggregate in the concrete mixtures. As would be expected, the barite is desirable for photon attenuation, while the colemanite is desirable for neutron attenuation. The concretes including barite and colemanite would be preferred as materials for building construction of radiation oncology departments, radiology departments, nuclear reactors and radiation research laboratories against photon and neutron particle radiations. But other aggregate properties of colemanite such as abrasion resistance and freeze-thaw durability are also found to be important for concrete but they cannot be quantified at this study. (authors)

36 MATERIALS SCIENCE↗
DOE OSTI2025

Practical Implementation of GPU-based Computing at the Grid Edge for Resilience Scenarios

This paper presents a practical implementation of GPU-accelerated computing at the grid edge to enhance power system resilience through next-generation smart meters. Advanced Metering Infrastructure (AMI) systems rely predominantly on centralized processing architectures, which limit real-time response capabilities during grid disturbances. This work proposes the integration of GPU-enabled computational platforms directly within smart meter to enable local execution support for power system analytics, fault detection algorithms, and optimization routines. The proposed framework uses the Julia programming language to leverage highperformance parallel computing capabilities while maintaining code portability and development efficiency. We use two experimental scenarios to benchmark the computational feasibility of this approach: sparse linear system solutions representative of power flow analyses, and multi-stage production cost simulations incorporating unit commitment and economic dispatch operations. Results demonstrate that computationally intensive power system algorithms, such as those supporting resilience scenario calculations, can be effectively executed at the distribution edge using commercially available embedded GPU hardware. Keywords—GPU acceleration, edge computing, smart meters, grid resilience, AMI, resilience.

De Souza, Reubun [School of Electrical Engineering↗
DOE OSTI2018

Limits on Subcritical Reactivity Determination using Rossi-α and Related Methods

The subcritical reactivity, ρ, of a neutron multiplying system is of interest to many factions of the nuclear community. The subcritical reactivity in a nuclear system can be inferred from measurements of the prompt neutron decay constant, α. Near critical, the reactivity is linearly proportional with α, but the linearity between these quantities does not hold in systems with low multiplication or significantly above prompt critical. This work examines a large range of subcritical prompt neutron decay constant measurements on a thermal HEU metal system. This system is designed to mimic a solution system and to have the optimal H/ 235 U ratio to minimize the critical mass. The reactivity of these measurements varies between 0$\$$ and 70$\$$ below critical. In addition to experimental measurements on the thermal system, simulations are performed on both the thermal HEU system and a fast HEU metal system. Both the fast and thermal results are compared to baseline simulations performed using criticality eigenvalue (KCODE) mode in MCNP®6.2. These simulations are used for comparisons on the linearity between α and ρ. Prompt neutron decay constant measurements in this work are performed using the Rossi-α method. The measurements are taken using a 3 He neutron detection system and a Los Alamos National Laboratory designed list-mode data acquisition system. A specially designed computer program determines α from list-mode data. The α-eigenvalue, or α at delayed critical, for the thermal HEU system is -199:4±4:4 s -1 as measured during this work. The α-eigenvalue for the fast HEU system was previously measured to be -8:5 x 10 -5 s -1 . The results from the thermal HEU system study suggest that the relationship between ρ and α is linear when k eff > 0:80 based on the simulation results. The experimental results also agree with this result, but have less fidelity. No experimental results are available for the fast HEU system.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

A Case Study with the HACCmk Kernel in SYCL

The SYCL standard specifies a cross-platform abstraction layer that enables programming of heterogeneous computing systems using standard C++ [1]. In the Open Computing Language (OpenCL) programming model, host and device codes are written in different languages [2 ]. To improve development productivity and performance portability, the SYCL programming model combines host and device codes for an application in a type-safe way. In this report, we are interested in applying the SYCL programming model to a computationally intensive routine derived from the Hardware Accelerated Cosmology Code (HACC) framework for a study on performance portability on a heterogeneous computing device. We use Intel® OneAPI toolkit [3] to build the OpenCL and SYCL programs, and evaluate the performance of both implementations on Intel® integrated GPUs. We find that the SYCL implementation can achieve the same performance as the OpenCL implementation after we specify a target backend for the compiler to build the SYCL program in offline compilation. Without the specification of a target backend, the runtime will have to compile intermediate device codes for a target platform. Such runtime overhead may become significant compared to the execution of a kernel on a target device. As the kernel routine is compute-bound, we evaluate the impact of the number of compute units upon the kernel’s raw performance using two GPUs. When the hardware resource is not underutilized, we can obtain almost linear performance speedup from 48 compute units to 72 compute units in offline compilation, which indicates that the number of compute units on a GPU are important to improving the raw performance of a compute-bound kernel. The experimental results show that SYCL is a promising programming model for heterogeneous computing. The remainder of the report is organized as follows: In Section II, we describe the SYCL programming model, the steps to map an OpenCL program to a SYCL program, and the architecture of an integrated GPU. Section III introduces the kernel routine, and presents the OpenCL and SYCL implementations of the kernel. In Section IV, we evaluate the performance of the implementations on the GPUs. Section V concludes the report.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

A modified homotopy method for solving the principal-agent bilevel programming problem

In this paper, the principal-agent bilevel programming problem with integral operator is considered, in which the upper-level object is the agent that maximizes its expected utility with respect to an agreed compensation contract. The constraints are the principal’s participation and the agent’s incentive compatibility. The latter is a lower-level optimization problem with respect to its private action. To solve an equivalent single-level nonconvex programming problem with integral operator, a modified homotopy method for solving the Karush–Kuhn–Tucker system is proposed. This method requires only an interior point and, not necessarily, a feasible initial approximation for the constraint shifting set. Global convergence is proven under some mild conditions. Numerical experiments were performed by our homotopy method as well as by fmincon in Matlab, LOQO and MINOS. The experiments showed that: designing a piecewise linear contract is much better than designing a piecewise constant contract and only needs to solve a much lower-dimensional optimization problem and hence needs much less computation time; the optimal value of the principal-agent model with designing piecewise linear contract tends to a limitation, while the discrete segments gradually increase; and finally, the proposed modified homotopy method is feasible and effective.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Estimation of the Fuel Efficiency Potential of Six Gasoline Blendstocks Identified by the U.S. Department of Energy’s Co-Optimization of Fuels and Engines Program

Six blendstocks identified by the Co-Optimization of Fuels & Engines Program were used to prepare fuel blends using a fixed blendstock for oxygenate blending and a target RON of 97. The blendstocks included ethanol, n-propanol, isopropanol, isobutanol, diisobutylene, and a bioreformate surrogate. The blends were analyzed and used to establish interaction factors for a non-linear molar blending model that was used to predict RON and MON of volumetric blends of the blendstocks up to 35 vol%. Projections of efficiency increase, volumetric fuel economy increase, and tailpipe CO2 emissions decrease were produced using two different estimation techniques to evaluate the potential benefits of the blendstocks. Ethanol was projected to provide the greatest benefits in efficiency and tailpipe CO2 emissions, but at intermediate levels of volumetric fuel economy increase over a smaller range of blends than other blendstocks. A bioreformate surrogate blendstock was projected to provide the greatest increase in volumetric fuel economy and the lowest increase in efficiency. Tailpipe CO2 emissions for blends of the bioreformate surrogate were higher at all blend levels compared to the baseline E10 fuel.

02 PETROLEUM↗
DOE OSTI2025

Challenges in Tracking Waste Reduction Performance Improvement in Manufacturing Plants

The recently released Circularity Gap Report 2023 by the Circle Economy Foundation states that the circularity score for the global economy is declining. The US Environmental Protection Agency (EPA) tracked municipal solid waste from 1960 to 2018 and found that 50% of the waste was destined for landfills. EPA estimates that US industry is responsible for 2.7 Gt of solid nonhazardous waste annually in the US mostly linear economy model. The circular economy framework aims to decouple economic value generation from the extraction of virgin materials from nature. The linear model of material extraction and disposal at the end of life is highly unsustainable. Manufacturing companies are adopting ambitious waste reduction targets to achieve sustainability. Through the Better Plants program, US DOE has established the Waste Reduction Network, which offers technical assistance to partners to achieve their ambitious waste reduction goals. Basic requirements of establishing a target include identifying a baseline, quantifying waste performance, and measuring progress over time. One problem faced by industry is unstandardized metrics for quantifying waste performance that may not be well suited to demonstrate progress. This paper studies traditional methods used to measure waste performance and highlights advantages, disadvantages, and limitations of each method. It also examines the suitability of applying the methods in different manufacturing circumstances. Finally, the paper presents a case study of a large manufacturer that faced inconsistencies in its tracked measurement metric. A solution was proposed and implemented to alter the methodology to enable more accurate waste performance tracking against a baseline.

circular economy↗
DOE OSTI2023

Control of Fractional Diffusion Problems via Dynamic Programming Equations

In this study, we explore the approximation of feedback control of integro-differential equations containing a fractional Laplacian term. To obtain feedback control for the state variable of this nonlocal equation, we use the Hamilton–Jacobi–Bellman equation. It is well known that this approach suffers from the curse of dimensionality, and to mitigate this problem we couple semi-Lagrangian schemes for the discretization of the dynamic programming principle with the use of Shepard approximation. This coupling enables approximation of high-dimensional problems. Numerical convergence toward the solution of the continuous problem is provided together with linear and nonlinear examples. The robustness of the method with respect to disturbances of the system is illustrated by comparisons with an open-loop control approach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Model-based and Model-free Designs for an Extended Continuous-time LQR with Exogenous Inputs

We present an extended linear quadratic regulator (LQR) design for continuous-time linear time-invariant (LTI) systems in the presence of exogenous inputs. We first propose a model-based solution with cost minimization guarantees for states and inputs using dynamic programming (DP). The control law consists of a combination of the optimal state feedback and an additional optimal term dependent on the exogenous inputs. The control gains for the two components are obtained by solving a set of matrix differential equations. We provide these solutions for both finite horizons and steady-state cases. In the second part of the paper, we formulate a reinforcement learning (RL) based algorithm which does not need any model information except the input matrix, and can compute an approximate steady-state LQR gain using measurements of the states, the control inputs, and the exogenous inputs. Both model-based and data-driven optimal control algorithms are tested with a numerical example under different exogenous inputs showcasing the effectiveness of the designs.

Mukherjee, Sayak↗
DOE OSTI2016

Whole Genome Sequence Analysis Using JSpecies Tool Establishes Clonal Relationships between Listeria monocytogenes Strains from Epidemiologically Unrelated Listeriosis Outbreaks

In an effort to build a comprehensive genomic approach to food safety challenges, the FDA has implemented a whole genome sequencing effort, GenomeTrakr, which involves the sequencing and analysis of genomes of foodborne pathogens. As a part of this effort, we routinely sequence whole genomes of Listeria monocytogenes (Lm) isolates associated with human listeriosis outbreaks, as well as those isolated through other sources. To rapidly establish genetic relatedness of these genomes, we evaluated tetranucleotide frequency analysis via the JSpecies program to provide a cursory analysis of strain relatedness. The JSpecies tetranucleotide (tetra) analysis plots standardized (z-score) tetramer word frequencies of two strains against each other and uses linear regression analysis to determine similarity (r 2 ). This tool was able to validate the close relationships between outbreak related strains from four different outbreaks. Included in this study was the analysis of Lm strains isolated during the recent caramel apple outbreak and stone fruit incident in 2014. We identified that many of the isolates from these two outbreaks shared a common 4b variant (4bV) serotype, also designated as IVb-v1, using a qPCR protocol developed in our laboratory. The 4bV serotype is characterized by the presence of a 6.3 Kb DNA segment normally found in serotype 1/2a, 3a, 1/2c and 3c strains but not in serotype 4b or 1/2b strains. We decided to compare these strains at a genomic level using the JSpecies Tetra tool. Specifically, we compared several 4bV and 4b isolates and identified a high level of similarity between the stone fruit and apple 4bV strains, but not the 4b strains co-identified in the caramel apple outbreak or other 4b or 4bV strains in our collection. This finding was further substantiated by a SNP-based analysis. Additionally, we were able to identify close relatedness between isolates from clinical cases from 1993–1994 and a single case from 2011 as well as links between two isolates from over 30 years ago. The identification of these potential links shows that JSpecies Tetra analysis can be a useful tool in rapidly assessing genetic relatedness of Lm isolates during outbreak investigations and for comparing historical isolates. In conclusion, our analyses led to the identification of a highly related clonal group involved in two separate outbreaks, stone fruit and caramel apple, and suggests the possibility of a new genotype that may be better adapted for certain foods and/or environment.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Bench-Scale Testing of Monolithic PPI Structured Contactors for Direct Air Capture of CO 2

The overall project objective was to develop, optimize and bench-scale test the integrated embodiment of a leading direct air capture (DAC) sorbent composition, linear-poly(propylenimine) (l-PPI), in a structured material system, specifically a monolithic contactor for achieving low pressure drop, to justify its further scale-up in a subsequent program. The project team was led by CORMETECH, a leading monolithic gas/solid contactor manufacturer for environmental applications, and included Global Thermostat, a well-known DAC start-up, and Georgia Tech, a prominent US academic institution in carbon capture and DAC. The monolithic contactor for l-PPI in this project employed an advanced, cost-effective fabrication technique from CORMETECH, namely a porous monolith substrate directly impregnated with the amine, an approach contrasting to the traditional wash-coating methods used for activating monoliths. The l-PPI monolithic contractor is targeted for use in DAC systems such as the Global Thermostat DAC process, which involves the cyclic operation of ambient air flow over a monolithic amine contactor followed by steam-mediated thermal desorption and CO 2 collection, maximizing volumetric productivity while reducing the auxiliary power required to capture CO 2 from air. The Global Thermostat DAC process currently utilizes poly(ethyleneimine) (PEI) materials as baseline sorbents, which are subject to oxidative degradation and slow capacity fade at the elevated temperature required for efficient CO 2 removal. Georgia Tech, with Global Thermostat, had discovered in lab-scale efforts that l-PPI had superior resistance to oxidative degradation compared to PEI, with similar CO 2 adsorption capacity. While the novel l-PPI sorbent offers significant advantages over PEI for DAC, including potential design simplification and increased process efficiency, it is not commercially available, and prior to this project, had not yet been evaluated on the bench-scale in a structured contactor.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Pyomo.GDP: an ecosystem for logic based modeling and optimization development

We present three core principles for engineering-oriented integrated modeling and optimization tool sets—intuitive modeling contexts, systematic computer-aided reformulations, and flexible solution strategies—and describe how new developments in Pyomo.GDP for Generalized Disjunctive Programming (GDP) advance this vision. We describe a new logical expression system implementation for Pyomo.GDP allowing for a more intuitive description of logical propositions. The logical expression system supports automated reformulation of these logical constraints to linear constraints. We also describe two new logic-based global optimization solver implementations built on Pyomo.GDP that exploit logical structure to avoid “zero-flow” numerical difficulties that arise in nonlinear network design problems when nodes or streams disappear. These new solvers also demonstrate the capability to link to external libraries for expanded functionality within an integrated implementation. We present these new solvers in the context of a flexible array of solution paths available to GDP models. Finally, we present results on a new library of GDP models demonstrating the value of multiple solution approaches.

42 ENGINEERING↗
DOE OSTI2016

TH-CD-BRA-08: Novel Iron-Based Radiation Reporting Systems as 4D Dosimeters for MR-Guided Radiation Therapy

Purpose: To compare novel radiation reporting systems utilizing ferric ion (Fe{sup 3+}) reduction versus ferrous ion (Fe{sup 2+}) oxidation in gelatin matrixes for 3D and 4D (3D+time) MR-guided radiation therapy dosimetry. Methods: Dosimeters were irradiated using an integrated 1.5T MRI and 7MV linear accelerator (MR-Linac). Dosimeters were read-out with both a spectrophotometer and the MRI component of the MR-Linac immediately after irradiation. Changes in optical density (OD) were measured using a spectrophotometer; changes in MR signal intensity due to the paramagnetic differences in the iron ions were measured using the MR-Linac in real-time during irradiation (balanced-FFE sequences) and immediately after irradiation (T{sub 1}-weighted and inversion recovery sequences). Results: Irradiation of Fe{sup 3+} reduction dosimeters resulted in a stable red color with an absorbance peak at 512 nm. The change in OD relative to dose exhibited a linear response up to 100 Gy (R{sup 2}=1.00). T{sub 1}-weighted-MR signal intensity (SI) changed minimally after irradiation with increases of 8.0% for 17 Gy and 9.7% after escalation to 35 Gy compared to the un-irradiated region. Irradiation of Fe{sup 2+} oxidation dosimeters resulted in a stable purple color with absorbance peaks at 440 and 585 nm. The changes in OD, T{sub 1}-weighted-MR SI, and R{sub 1} relative to dose exhibited a linear response up to at least 8 Gy (R{sup 2}=1.00, 0.98, and 0.99) with OD saturation above 40 Gy. The T{sub 1}-weighted-MR SI increased 50.3% for 17 Gy compared to the un-irradiated region. The change in SI was observed in both 2D+time and 4D (3D+time) acquisitions post-irradiation and in real-time during irradiation with a linear increase with respect to dose (R{sup 2}>0.93). Conclusion: The Fe{sup 2+} oxidation-based system was superior as 4D dosimeters for MR-guided radiation therapy due to its higher sensitivity in both optical and MR signal readout and feasibility for real-time 4D dose readout. The Fe{sup 3+} reduction system is recommended for high dose applications. This material is based upon work supported by the National Science Foundation Graduate Research Fellowship Program under Grant No. LH-102SPS.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Evaluating demand response opportunities for power systems resilience using MILP and MINLP Formulations

While peak shaving is commonly used to reduce power costs, chemical process facilities that can reduce power consumption on demand during emergencies (e.g., extreme weather events) bring additional value through improved resilience. For process facilities to effectively negotiate demand response (DR) contracts and make investment decisions regarding flexibility, they need to quantify their additional value to the grid. We present a grid–centric mixed–integer stochastic programming framework to determine the value of DR for improving grid resilience in place of capital investments that can be cost prohibitive for system operators. We formulate problems using both a linear approximation and a nonlinear alternating current power flow model. Our numerical results with both models demonstrate that DR can be used to reduce the capital investment necessary for resilience, increasing the value that chemical process facilities bring through DR. Furthermore, the linearized model often underestimates the amount of DR needed in our case studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method

Here, using an OpenMP Application Programming Interface, the resolution-of-the-identity second-order Møller–Plesset perturbation (RI-MP2) method has been off-loaded onto graphical processing units (GPUs), both as a standalone method in the GAMESS electronic structure program and as an electron correlation energy component in the effective fragment molecular orbital (EFMO) framework. First, a new scheme has been proposed to maximize data digestion on GPUs that subsequently linearizes data transfer from central processing units (CPUs) to GPUs. Second, the GAMESS Fortran code has been interfaced with GPU numerical libraries (e.g., NVIDIA cuBLAS and cuSOLVER) for efficient matrix operations (e.g., matrix multiplication, matrix decomposition, and matrix inversion). The standalone GPU RI-MP2 code shows an increasing speedup of up to 7.5× using one NVIDIA V100 GPU with one IBM 42-core P9 CPU for calculations on fullerenes of increasing size from 40 to 260 carbon atoms using the 6-31G(d)/cc-pVDZ-RI basis sets. A single Summit node with six V100s can compute the RI-MP2 correlation energy of a cluster of 175 water molecules using the correlation consistent basis sets cc-pVDZ/cc-pVDZ-RI containing 4375 atomic orbitals and 14 700 auxiliary basis functions in ~0.85 h. In the EFMO framework, the GPU RI-MP2 component shows near linear scaling for a large number of V100s when computing the energy of an 1800-atom mesoporous silica nanoparticle in a bath of 4000 water molecules. The parallel efficiencies of the GPU RI-MP2 component with 2304 and 4608 V100s are 98.0% and 96.1%, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗