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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 OSTI2021

Mathematical model of a personalized neoantigen cancer vaccine and the human immune system

Cancer vaccines are an important component of the cancer immunotherapy toolkit enhancing immune response to malignant cells by activating CD4 + and CD8 + T cells. Multiple successful clinical applications of cancer vaccines have shown good safety and efficacy. Despite the notable progress, significant challenges remain in obtaining consistent immune responses across heterogeneous patient populations, as well as various cancers. We present a mechanistic mathematical model describing key interactions of a personalized neoantigen cancer vaccine with an individual patient’s immune system. Specifically, the model considers the vaccine concentration of tumor-specific antigen peptides and adjuvant, the patient’s major histocompatibility complexes I and II copy numbers, tumor size, T cells, and antigen presenting cells. We parametrized the model using patient-specific data from a clinical study in which individualized cancer vaccines were used to treat six melanoma patients. Model simulations predicted both immune responses, represented by T cell counts, to the vaccine as well as clinical outcome (determined as change of tumor size). This model, although complex, can be used to describe, simulate, and predict the behavior of the human immune system to a personalized cancer vaccine.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Direct evaluation of dynamical large-deviation rate functions using a variational ansatz

We describe a simple form of importance sampling designed to bound and compute large-deviation rate functions for time-extensive dynamical observables in continuous-time Markov chains. We start with a model, defined by a set of rates, and a time-extensive dynamical observable. We construct a reference model, a variational ansatz for the behavior of the original model conditioned on atypical values of the observable. Direct simulation of the reference model provides an upper bound on the large-deviation rate function associated with the original model, an estimate of the tightness of the bound, and, if the ansatz is chosen well, the exact rate function. The exact rare behavior of the original model does not need to be known in advance. We use this method to calculate rate functions for currents and counting observables in a set of network- and lattice models taken from the literature. Straightforward ansätze yield bounds that are tighter than bounds obtained from Level 2.5 of large deviations via approximations that involve uniform scalings of rates. Here, we show how to correct these bounds in order to recover the rate functions exactly. Our approach is complementary to more specialized methods and offers a physically transparent framework for approximating and calculating the likelihood of dynamical large deviations.

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

A model of the 8-25 micron point source infrared sky

We present a detailed model for the IR point-source sky that comprises geometrically and physically realistic representations of the Galactic disk, bulge, stellar halo, spiral arms (including the 'local arm'), molecular ring, and the extragalactic sky. We represent each of the distinct Galactic components by up to 87 types of Galactic source, each fully characterized by scale heights, space densities, and absolute magnitudes at BVJHK, 12, and 25 microns. The model is guided by a parallel Monte Carlo simulation of the Galaxy at 12 microns. The content of our Galactic source table constitutes a good match to the 12 micron luminosity function in the simulation, as well as to the luminosity functions at V and K. We are able to produce differential and cumulative IR source counts for any bandpass lying fully within the IRAS Low-Resolution Spectrometer's range (7.7-22.7 microns as well as for the IRAS 12 and 25 micron bands. These source counts match the IRAS observations well. The model can be used to predict the character of the point source sky expected for observations from IR space experiments.

Wainscoat, Richard J.↗
DOE OSTI2016

Exploiting Thread Parallelism for Ocean Modeling on Cray XC Supercomputers

The incorporation of increasing core counts in modern processors used to build state-of-the-art supercomputers is driving application development towards exploitation of thread parallelism, in addition to distributed memory parallelism, with the goal of delivering efficient high-performance codes. In this work we describe the exploitation of threading and our experiences with it with respect to a real-world ocean modeling application code, MPAS-Ocean. We present detailed performance analysis and comparisons of various approaches and configurations for threading on the Cray XC series supercomputers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Determining X-ray source intensity and confidence bounds in crowded fields

We present a rigorous description of the general problem of aperture photometry in high-energy astrophysics photon-count images, in which the statistical noise model is Poisson, not Gaussian. We compute the full posterior probability density function for the expected source intensity for various cases of interest, including the important cases in which both source and background apertures contain contributions from the source, and when multiple source apertures partially overlap. A Bayesian approach offers the advantages of allowing one to (1) include explicit prior information on source intensities, (2) propagate posterior distributions as priors for future observations, and (3) use Poisson likelihoods, making the treatment valid in the low-counts regime. Elements of this approach have been implemented in the Chandra Source Catalog.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2014

Physics-Based Fragment Acceleration Modeling for Pressurized Tank Burst Risk Assessments

As part of comprehensive efforts to develop physics-based risk assessment techniques for space systems at NASA, coupled computational fluid and rigid body dynamic simulations were carried out to investigate the flow mechanisms that accelerate tank fragments in bursting pressurized vessels. Simulations of several configurations were compared to analyses based on the industry-standard Baker explosion model, and were used to formulate an improved version of the model. The standard model, which neglects an external fluid, was found to agree best with simulation results only in configurations where the internal-to-external pressure ratio is very high and fragment curvature is small. The improved model introduces terms that accommodate an external fluid and better account for variations based on circumferential fragment count. Physics-based analysis was critical in increasing the model's range of applicability. The improved tank burst model can be used to produce more accurate risk assessments of space vehicle failure modes that involve high-speed debris, such as exploding propellant tanks and bursting rocket engines.

Acceleration↗
NASA NTRS1979

Coding for optical channels with photon-counting

The problem of coding for Pierce's recent model for optical communications is studied. It was concluded that for any positive rate rho (measured in nats per photon), the best code of length n has an error probability bounded by an exponentially decaying function of n. Explicit practical schemes are shown for rho less than or = to 1; and evidence is given that rho approximating 1 may be the practical limit for optical communication.

Mceliece, R. J.↗
DOE OSTI2013

Temperature dependence of APD-based PET scanners

Purpose: Solid state detectors such as avalanche photodiodes (APDs) are increasingly being used in PET detectors. One of the disadvantages of APDs is the strong decrease of their gain factor with increasing ambient temperature. The light yield of most scintillation crystals also decreases when ambient temperature is increased. Both effects lead to considerable temperature dependence of the performance of APD-based PET scanners. In this paper, the authors propose a model for this dependence and the performance of the LabPET8 APD-based small animal PET scanner is evaluated at different temperatures.Methods: The model proposes that the effect of increasing temperature on the energy histogram of an APD-based PET scanner is a compression of the histogram along the energy axis. The energy histogram of the LabPET system was acquired at 21 °C and 25 °C to verify the validity of this model. Using the proposed model, the effect of temperature on system sensitivity was simulated for different detector temperature coefficients and temperatures. Subsequently, the effect of short term and long term temperature changes on the peak sensitivity of the LabPET system was measured. The axial sensitivity profile was measured at 21 °C and 24 °C following the NEMA NU 4-2008 standard. System spatial resolution was also evaluated. Furthermore, scatter fraction, count losses and random coincidences were evaluated at different temperatures. Image quality was also investigated.Results: As predicted by the model, the photopeak energy at 25 °C is lower than at 21 °C with a shift of approximately 6% per °C. Simulations showed that this results in an approximately linear decrease of sensitivity when temperature is increased from 21 °C to 24 °C and energy thresholds are constant. Experimental evaluation of the peak sensitivity at different temperatures showed a strong linear correlation for short term (2.32 kcps/MBq/°C = 12%/°C, R = −0.95) and long term (1.92 kcps/MBq/°C = 10%/°C , R = −0.96) temperature changes. Count rate evaluation showed that although the total count rate is consistently higher at 21 °C than at 24 °C for different source activity concentrations, this is mainly due to an increase in scattered and random coincidences. The peak total count rate is 400 kcps at both temperatures but is reached at lower activity at 21 °C. The peak true count rate is 138 kcps (at 100 MBq) at 21 °C and 180 kcps (at 125 MBq) at 24 °C. The peak noise equivalent count rate is also lower at 21 °C (70 kcps at 70 MBq) than at 24 °C (100 kcps at 100 MBq). At realistic activity levels, the scatter fraction is lower at higher temperatures, but at the cost of a strong decrease in true count rate.Conclusions: A model was proposed for the temperature dependence of APD-based PET scanners and evaluated using the LabPET small animal PET scanner. System sensitivity and count rate performance are strongly dependent on ambient temperature while system resolution is not. The authors’ results indicate that it is important to assure stable ambient temperature to obtain reproducible results in imaging studies with APD-based PET scanners.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

On the Prospect of Chemically Transferable Coarse-Grained Electronic Models for Soft Materials

Electronic coarse-graining (ECG) methods predict quantum-mechanical electronic properties directly from coarse-grained (CG) molecular configurations, enabling electronic predictions at mesoscale length scales. Here, we present a diagnostic assessment of the feasibility of chemically transferable ECG models across a broad polymer-relevant chemical space using all-atom, united-atom, and Martini-scale representations. While high-resolution ECG models achieve near-quantitative accuracy, we show that chemically transferable ECG at the Martini resolution fails because the CG force field does not sample the same configurational distribution of local molecular structure as that underlying the DFT-parameterized ECG model. We demonstrate that our proposed Element-Count-Label (ECL) representation, which augments Martini beads with explicit stoichiometric data, significantly improves chemical generalization across diverse polymer chemistries. However, we find that even with improved chemical resolution, the model cannot recover electronic property distributions that are absent from the configurational space sampled by the CG force field. These results demonstrate that chemically transferable ECG requires future Martini-like force fields to explicitly preserve quantum chemistry–compatible local molecular structure in addition to thermodynamic and structural fidelity.

Kidder, Katherine M [Department of Chemistry; Univ↗
DOE OSTI2025

A Parallel Alternative for Energy-Efficient Neural Network Training and Inferencing

Energy efficiency of training and inferencing with large neural network models is a critical challenge facing the future of sustainable large-scale machine learning workloads. This paper introduces an alternative strategy, called phantom parallelism, to minimize the net energy consumption of traditional tensor (model) parallelism, the most energy-inefficient component of large neural network training. The approach is presented in the context of feed-forward network architectures as a preliminary, but comprehensive, proof-of-principle study of the proposed methodology. We derive new forward and backward propagation operators for phantom parallelism, implement them as custom autograd operations within an end-to-end phantom parallel training pipeline and compare its parallel performance and energy-efficiency against those of conventional tensor parallel training pipelines. Formal analyses that predict lower bandwidth and FLOP counts are presented with supporting empirical results on up to 256 GPUs that corroborate these gains. Experiments are shown to deliver ∼50% reduction in the energy consumed to train FFNs using the proposed phantom parallel approach when compared with conventional tensor parallel methods. Additionally, the proposed approach is shown to train smaller phantom models to the same model loss on smaller GPU counts as larger tensor parallel models on larger GPU counts offering the possibility for even greater energy savings.

Seal, Sudip [ORNL] (ORCID:0000000332330656)↗
DOE OSTI2015

HerMES: ALMA imaging of Herschel-selected dusty star-forming galaxies

The Herschel Multi-tiered Extragalactic Survey (HerMES) has identified large numbers of dusty star-forming galaxies (DSFGs) over a wide range in redshift. A detailed understanding of these DSFGs is hampered by the limited spatial resolution of Herschel. We present 870 μm 0.″45 resolution imaging obtained with the Atacama Large Millimeter/submillimeter Array (ALMA) of a sample of 29 HerMES DSFGs that have far-infrared (FIR) flux densities that lie between the brightest of sources found by Herschel and fainter DSFGs found via ground-based surveys in the submillimeter region. The ALMA imaging reveals that these DSFGs comprise a total of 62 sources (down to the 5σ point-source sensitivity limit in our ALMA sample; σ≈0.2 mJy). Optical or near-infrared imaging indicates that 36 of the ALMA sources experience a significant flux boost from gravitational lensing (μ>1.1), but only six are strongly lensed and show multiple images. We introduce and make use of uvmcmcfit, a general-purpose and publicly available Markov chain Monte Carlo visibility-plane analysis tool to analyze the source properties. Combined with our previous work on brighter Herschel sources, the lens models presented here tentatively favor intrinsic number counts for DSFGs with a break near 8 mJy at 880 μm and a steep fall-off at higher flux densities. Nearly 70% of the Herschel sources break down into multiple ALMA counterparts, consistent with previous research indicating that the multiplicity rate is high in bright sources discovered in single-dish submillimeter or FIR surveys. The ALMA counterparts to our Herschel targets are located significantly closer to each other than ALMA counterparts to sources found in the LABOCA ECDFS Submillimeter Survey. Theoretical models underpredict the excess number of sources with small separations seen in our ALMA sample. The high multiplicity rate and small projected separations between sources seen in our sample argue in favor of interactions and mergers plausibly driving both the prodigious emission from the brightest DSFGs as well as the sharp downturn above S{sub 880}=8 mJy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Partitioning Models for Scaling Parallel Sparse Matrix-Matrix Multiplication

We investigate outer-product--parallel, inner-product--parallel, and row-by-row-product--parallel formulations of sparse matrix-matrix multiplication (SpGEMM) on distributed memory architectures. For each of these three formulations, we propose a hypergraph model and a bipartite graph model for distributing SpGEMM computations based on one-dimensional (1D) partitioning of input matrices. Here, we also propose a communication hypergraph model for each formulation for distributing communication operations. The computational graph and hypergraph models adopted in the first phase aim at minimizing the total message volume and balancing the computational loads of processors, whereas the communication hypergraph models adopted in the second phase aim at minimizing the total message count and balancing the message volume loads of processors. That is, the computational partitioning models reduce the bandwidth cost and the communication hypergraph models reduce the latency cost. Our extensive parallel experiments on up to 2048 processors for a wide range of realistic SpGEMM instances show that although the outer-product--parallel formulation scales better, the row-by-row-product--parallel formulation is more viable due to its significantly lower partitioning overhead and competitive scalability. For computational partitioning models, our experimental findings indicate that the proposed bipartite graph models are attractive alternatives to their hypergraph counterparts because of their lower partitioning overhead. Finally, we show that by reducing the latency cost besides the bandwidth cost through using the communication hypergraph models, the parallel SpGEMM time can be further improved up to 32%.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Radiation Transport Simulation of the Sulfur Counting System in the Radiation Metrology Laboratory (RML)

At the request of staff members from the Radiation Metrology Laboratory (RML), a series of Monte Carlo radiation transport calculations were performed using two different models of the detector geometry of the RMLs sulfur counting system. The fraction of electrons from each β-decay of 32 P in the sulfur pellet that enter the window of the sulfur counting system was calculated with both MCNP and ITS. In addition, the differential energy distributions of the electrons entering the counting system window were computed. There was significant agreement between the integral and differential quantities calculated by the two transport codes. Summary tables are for the integral efficiency values are found in the body of the report.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Characterization of a spectroscopic detector for application in x-ray computed tomography

Recent advances in cadmium telluride (CdTe) energy-discriminating pixelated detectors have enabled the possibility of Multi-Spectral X-ray Computed Tomography (MSXCT) to incorporate spectroscopic information into CT. MultiX ME 100 V2 is a CdTe-based spectroscopic x-ray detector array capable of recording energies from 20 to 160 keV in 1.1 keV energy bin increments. Hardware and software have been designed to perform radiographic and computed tomography tasks with this spectroscopic detector. Energy calibration is examined using the end-point energy of a bremsstrahlung spectrum and radioisotope spectral lines. When measuring the spectrum from Am-241 across 500 detector elements, the standard deviation of the peak-location and FWHM measurements are ±0.4 and ±0.6 keV, respectively. As these values are within the energy bin size (1.1 keV), detector elements are consistent with each other. The count rate is characterized, using a nonparalyzable model with a dead time of 64 ± 5 ns. This is consistent with the manufacturer’s quoted per detector-element linear-deviation at 2 Mpps (million photons per sec) of 8.9% (typical) and 12% (max). When comparing measured and simulated spectra, a low-energy tail is visible in the measured data due to the spectral response of the detector. If no valid photon detections are expected in the low-energy tail, then a background subtraction may be applied to allow for a possible first-order correction. If photons are expected in the low-energy tail, a detailed model must be implemented. A radiograph of an aluminum step wedge with a maximum height of about 20 mm shows an underestimation of attenuation by about 10% at 60 keV. This error is due to partial energy deposition from higher-energy (> 60 keV) photons into a lower-energy (~60 keV) bin, reducing the apparent attenuation. A radiograph of a PTFE cylinder taken using a bremsstrahlung spectrum from an x-ray voltage of 100 kV filtered by 1.3 mm Cu is reconstructed using Abel inversion. As no counts are expected in the low energy tail, a first order background correction is applied to the spectrum. The measured linear attenuation coefficient (LAC) is within 10% of the expected value in the 60 to 100 keV range. Below 60 keV, low counts in the corrected spectrum and partial energy deposition from incident photons of energy greater than 60 keV into energy bins below 60 keV impact the LAC measurements. This report ends with a demonstration of the tomographic capability of the system. The quantitative understanding of the detector developed in this report will enable further study in evaluating the system for characterization of an object’s chemical make-up for industrial and security purposes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Modelling galaxy cluster triaxiality in stacked cluster weak lensing analyses

Counts of galaxy clusters offer a high-precision probe of cosmology, but control of systematic errors will determine the accuracy of this measurement. Using Buzzard simulations, we quantify one such systematic, the triaxiality distribution of clusters identified with the redMaPPer optical cluster finding algorithm, which was used in the Dark Energy Survey Year-1 (DES Y1) cluster cosmology analysis. We test whether redMaPPer selection biases the clusters’ shape and orientation and find that it only biases orientation, preferentially selecting clusters with their major axes oriented along the line of sight. Modelling the richness–mass relation as log-linear, we find that the log-richness amplitude ln (A) is boosted from the lowest to highest orientation bin with a significance of 14σ, while the orientation dependence of the richness-mass slope and intrinsic scatter is minimal. We also find that the weak lensing shear-profile ratios of cluster-associated dark haloes in different orientation bins resemble a ‘bottleneck’ shape that can be quantified with a Cauchy function. We test the correlation of orientation with two other leading systematics in cluster cosmology – miscentering and projection – and find a null correlation. The resulting mass bias predicted from our templates confirms the DES Y1 finding that triaxiality is a leading source of bias in cluster cosmology. However, the richness-dependence of the bias confirms that triaxiality does not fully resolve the tension at low-richness between DES Y1 cluster cosmology and other probes. Our model can be used for quantifying the impact of triaxiality bias on cosmological constraints for upcoming weak lensing surveys of galaxy clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Improved Distributed-memory Triangle Counting by Exploiting the Graph Structure

Graphs are ubiquitous in modeling complex systems and representing interactions between entities to uncover structural information of the domain. Traditionally, graph analytics workloads are challenging to efficiently scale (both strong and weak cases) on distributed memory due to the irregular memory-access driven nature (with little or no computations) of the methods. The structure of graphs and their relative distribution over the processing elements poses another level of complexity, making it difficult to attain sustainable scalability across platforms. In this paper, we discuss enhancements to TriC, a distributed-memory implementation of graph triangle counting using Message Passing Interface (MPI), which was featured in the 2020 Graph Challenge competition. We have made some incremental enhancements to TriC, primarily adopting a user-defined buffering strategy to overcome the startup problem for large graphs (by fixing the memory for intermediate data), and experimenting with probabilistic data structures such as bloom filter to improve the query response time for assessing edge existence, at the expense of increasing the overall false positive rate. These adjustments have led to a modest improvements in most cases, as compared to the previous version.

Graph Analytics, HPC↗
DOE OSTI2015

Characterizing energy dependence and count rate performance of a dual scintillator fiber-optic detector for computed tomography

Purpose: Kilovoltage (kV) x-rays pose a significant challenge for radiation dosimetry. In the kV energy range, even small differences in material composition can result in significant variations in the absorbed energy between soft tissue and the detector. In addition, the use of electronic systems in light detection has demonstrated measurement losses at high photon fluence rates incident to the detector. This study investigated the feasibility of using a novel dual scintillator detector and whether its response to changes in beam energy from scatter and hardening is readily quantified. The detector incorporates a tissue-equivalent plastic scintillator and a gadolinium oxysulfide scintillator, which has a higher sensitivity to scatter x-rays. Methods: The detector was constructed by coupling two scintillators: (1) small cylindrical plastic scintillator, 500 μm in diameter and 2 mm in length, and (2) 100 micron sheet of gadolinium oxysulfide 500 μm in diameter, each to a 2 m long optical fiber, which acts as a light guide to transmit scintillation photons from the sensitive element to a photomultiplier tube. Count rate linearity data were obtained from a wide range of exposure rates delivered from a radiological x-ray tube by adjusting the tube current. The data were fitted to a nonparalyzable dead time model to characterize the time response. The true counting rate was related to the reference free air dose air rate measured with a 0.6 cm{sup 3} Radcal{sup ®} thimble chamber as described in AAPM Report No. 111. Secondary electron and photon spectra were evaluated using Monte Carlo techniques to analyze ionization quenching and photon energy-absorption characteristics from free-in-air and in phantom measurements. The depth/energy dependence of the detector was characterized using a computed tomography dose index QA phantom consisting of nested adult head and body segments. The phantom provided up to 32 cm of acrylic with a compatible 0.6 cm{sup 3} calibrated ionization chamber to measure the reference air kerma. Results: Each detector exhibited counting losses of 5% when irradiated at a dose rate of 26.3 mGy/s (Gadolinium) and 324.3 mGy/s (plastic). The dead time of the gadolinium oxysulfide detector was determined to be 48 ns, while the dead time of the plastic scintillating detector was unable to accurately be calculated due to poor counting statistics from low detected count rates. Noticeable depth/energy dependence was observed for the plastic scintillator for depths greater than 16 cm of acrylic that was not present for measurements using the gadolinium oxysulfide scintillator, leading us to believe that quenching may play a larger role in the depth dependence of the plastic scintillator than the incident x-ray energy spectrum. When properly corrected for dead time effects, the energy response of the gadolinium oxysulfide scintillator is consistent with the plastic scintillator. Using the integrated dual detector method was superior to each detector individually as the depth-dependent measure of dose was correctable to less than 8% between 100 and 135 kV. Conclusions: The dual scintillator fiber-optic detector accommodates a methodology for energy dependent corrections of the plastic scintillator, improving the overall accuracy of the dosimeter across the range of diagnostic energies.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Sensitivity of the CUORE detector to 14.4 keV solar axions emitted by the M1 nuclear transition of {sup 57}Fe

In this paper we present a calculation of the sensitivity of the CUORE detector to the monoenergetic 14.4 keV solar axions emitted by the M1 nuclear transition of {sup 57}Fe in the Sun and detected by inverse coherent Bragg-Primakoff conversion in single-crystal TeO{sub 2} bolometers. The expected counting rate is calculated using density functional theory for the electron charge density of TeO{sub 2} and realistic background and energy resolution of CUORE. Monte Carlo simulations for 5y × 741 kg=3705 kg y of exposure are analyzed using time correlation of individual events with the theoretical time-dependent counting rate. We find an expected model-independent limit on the product of the axion-photon coupling and the axion-nucleon coupling g{sub aγγ}g{sub aN}{sup eff} < 1.105 × 10{sup −16} /GeV for axion masses less than 500 eV with 95% confidence level.

79 ASTRONOMY AND ASTROPHYSICS↗