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DOE OSTI2015

Subclinical Cardiac Dysfunction Detected by Strain Imaging During Breast Irradiation With Persistent Changes 6 Weeks After Treatment

Purpose: To evaluate 2-dimensional strain imaging (SI) for the detection of subclinical myocardial dysfunction during and after radiation therapy (RT). Methods and Materials: Forty women with left-sided breast cancer, undergoing only adjuvant RT to the left chest, were prospectively recruited. Standard echocardiography and SI were performed at baseline, during RT, and 6 weeks after RT. Strain (S) and strain rate (Sr) parameters were measured in the longitudinal, circumferential, and radial planes. Correlation of change in global longitudinal strain (GLS % and Δ change) and the volume of heart receiving 30 Gy (V30) and mean heart dose (MHD) were examined. Results: Left ventricular ejection fraction was unchanged; however, longitudinal systolic S and Sr and radial S were significantly reduced during RT and remained reduced at 6 weeks after treatment [longitudinal S (%) −20.44 ± 2.66 baseline vs −18.60 ± 2.70* during RT vs −18.34 ± 2.86* at 6 weeks after RT; longitudinal Sr (s{sup −1}) −1.19 ± 0.21 vs −1.06 ± 0.18* vs −1.06 ± 0.16*; radial S (%) 56.66 ± 18.57 vs 46.93 ± 14.56* vs 49.22 ± 15.81*; *P<.05 vs baseline]. Diastolic Sr were only reduced 6 weeks after RT [longitudinal E Sr (s{sup −1}) 1.47 ± 0.32 vs 1.29 ± 0.27*; longitudinal A Sr (s{sup −1}) 1.19 ± 0.31 vs 1.03 ± 0.24*; *P<.05 vs baseline], whereas circumferential strain was preserved throughout. A modest correlation between S and Sr and V30 and MHD was observed (GLS Δ change and V30 ρ = 0.314, P=.05; GLS % change and V30 ρ = 0.288, P=.076; GLS Δ change and MHD ρ = 0.348, P=.03; GLS % change and MHD ρ = 0.346, P=.031). Conclusions: Subclinical myocardial dysfunction was detected by 2-dimensional SI during RT, with changes persisting 6 weeks after treatment, though long-term effects remain unknown. Additionally, a modest correlation between strain reduction and radiation dose was observed.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2015

Sphere-Shaped Hierarchical Cathode with Enhanced Growth of Nanocrystal Planes for High-Rate and Cycling-Stable Li-Ion Batteries

High-energy and high-power Li-ion batteries have been intensively pursued as power sources in electronic vehicles and renewable energy storage systems in smart grids. With this purpose, developing high-performance cathode materials is urgently needed. Here we report an easy and versatile strategy to fabricate high-rate and cycling-stable hierarchical sphered cathode Li 1.2 Ni 0.13 Mn 0.54 Co 0.13 O 2 , by using an ionic interfusion method. The sphere-shaped hierarchical cathode is assembled with primary nanoplates with enhanced growth of nanocrystal planes in favor of Li+ intercalation/deintercalation, such as (010), (100), and (110) planes. This material with such unique structural features exhibits outstanding rate capability, cyclability, and high discharge capacities, achieving around 70% (175 mAh g–1 ) of the capacity at 0.1 C rate within about 2.1 min of ultrafast charging. Such cathode is feasible to construct high-energy and high-power Li-ion batteries.

25 ENERGY STORAGE↗

DOE OSTI2017

Revisiting nucleosynthesis in globular clusters: The case of NGC 2808 and the role of He and K

Context. Motivated by recent reports concerning the observation of limited enrichment in He but excess K in stars of globular clusters, we revisit the H-burning conditions that lead to the chemical properties of multiple stellar populations in these systems. Aims. In particular, we are interested in correlations of He and K with other elements, such as O, Na, Al, Mg and Si, reported in stars of NGC 2808. Methods. We performed calculations of nucleosynthesis at constant temperature and density, exploring the temperature range of 25 to 200 × 10 6 K (25 to 200 MK), using a detailed nuclear reaction network and the most up-to-date nuclear reaction rates. Results. We find that Mg is the most sensitive “thermometer” of hydrostatic H-burning conditions, pointing to a temperature range of 70–80 MK for NGC 2808, while He is a lesser – but not negligible – constraint. Potassium can be produced at the levels reported for NGC 2808 at temperatures > 180 MK and Si at T > 80 MK. However, in the former temperature range Al and Na are totally destroyed and no correlation can be obtained, in contrast to the reported observations. Thus, none of the putative polluter sources proposed so far seem to satisfy the ensemble of nucleosynthesis constraints.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2016

Released air during vapor and air cavitation

Cavitation today is a very important problem that is solved by means of experimental and mathematical methods. The article deals with the generation of cavitation in convergent divergent nozzle of rectangular cross section. Measurement of pressure, flow rate, temperature, amount of dissolved air in the liquid and visualization of cavitation area using high-speed camera was performed for different flow rates. The measurement results were generalized by dimensionless analysis, which allows easy detection of cavitation in the nozzle. For numerical simulation the multiphase mathematical model of cavitation consisting of water and vapor was created. During verification the disagreement with the measurements for higher flow rates was proved, therefore the model was extended to multiphase mathematical model (water, vapor and air), due to release of dissolved air. For the mathematical modeling the multiphase turbulence RNG k-ε model for low Reynolds number flow with vapor and air cavitation was used. Subsequently the sizes of the cavitation area were verified. In article the inlet pressure and loss coefficient depending on the amount of air added to the mathematical model are evaluated. On the basis of the approach it may be create a methodology to estimate the amount of released air added at the inlet to the modeled area.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Improved age- and gender-specific radiation risk models applied on cohorts of Swedish patients

The aim of this study is to implement lifetime attributable risk (LAR) predictions for radiation induced cancers for Swedish cohorts of patients of various age and sex, undergoing diagnostic investigations by nuclear medicine methods. Methods: Calculations are performed on Swedish groups of patients with Paget's disease and with bone metastases from prostatic cancer and diagnosed with bone scintigraphy with an administration of 500 MBq 99m Tc-phosphonate. Results: The inclusion of patient survival rates into the calculations lowers the induced radiation cancer risk, as it takes into account that cohorts of patients have shorter predicted survival times than the general population. Conclusion: LAR estimations could be valuable for referring physicians, nuclear medicine physicians, nurses, medical physicists, radiologists, and oncologists and as well as ethical committees for risk estimates for specific subgroups of patients. Caution is however advised with respect to application of LAR predictions to individuals (because of individual sensitivities, circumstances, etc.).

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2014

Petascale Application of a Coupled CPU-GPU Algorithm for Simulation and Analysis of Multiphase Flow Solutions in Porous Medium Systems, In: 2014 IEEE 28th International Parallel and Distributed Processing Symposium

Large-scale simulation can provide a wide range of information needed to develop and validate theoretical models for multiphase flow in porous medium systems. In this paper, we consider a coupled solution in which a multiphase flow simulator is coupled to an analysis approach used to extract the interfacial geometries as the flow evolves. This has been implemented using MPI to target heterogeneous nodes equipped with GPUs. The GPUs evolve the multiphase flow solution using the lattice Boltzmann method while the CPUs compute up scaled measures of the morphology and topology of the phase distributions and their rate of evolution. Our approach is demonstrated to scale to 4,096 GPUs and 65,536 CPU cores to achieve a maximum performance of 244,754 million-lattice-node updates per second (MLUPS) in double precision execution on Titan. In turn, this approach increases the size of systems that can be considered by an order of magnitude compared with previous work and enables detailed in situ tracking of averaged flow quantities at temporal resolutions that were previously impossible. Furthermore, it virtually eliminates the need for post-processing and intensive I/O and mitigates the potential loss of data associated with node failures.

Computer Science↗

DOE OSTI2023

Analysis and Compensation of Tx and Rx IQ Imbalances in Uplink IM-OFDMA Systems

Index modulation-based orthogonal division multiple access (IM-OFDMA) has recently been proposed as a potential technique for future wireless communication systems due to its superior spectral efficiency and error performance over conventional multiple access schemes. However, its performance is still under investigation by researchers in light of a variety of scenarios and assumptions. Following this direction, in this Article, the individual and joint effects of the transmitter (Tx) and receiver (Rx) in-phase and quadrature imbalances (IQI) on the bit-error-rate (BER) performance of the uplink IM-OFDMA scheme are investigated by considering whether each user's RF front-end is identical or not. Moreover, to reduce the detrimental effect of IQI, a preamble-based estimation and compensation method is proposed for IM-OFDMA. Closed-form expressions for the average BER of IM-OFDMA are obtained by considering the physical effect of the Tx and Rx IQI. Also, using Monte Carlo simulations, the derived expressions are verified under different system configurations. Furthermore, analytical and simulation results reveal that Tx and Rx IQI cause an error floor in the BER performance of IM-OFDMA schemes. However, the proposed estimation and compensation method not only reduces the impact of IQI but also leads to a better BER performance compared to the case of no IQI, which mainly refers to the frequency diversity caused by the IQI.

42 ENGINEERING↗

DOE OSTI2014

A Quantitative Comparison of Single-Cell Whole Genome Amplification Methods

Single-cell sequencing is emerging as an important tool for studies of genomic heterogeneity. Whole genome amplification (WGA) is a key step in single-cell sequencing workflows and a multitude of methods have been introduced. Here, we compare three state-of-the-art methods on both bulk and single-cell samples of E. coli DNA: Multiple Displacement Amplification (MDA), Multiple Annealing and Looping Based Amplification Cycles (MALBAC), and the PicoPLEX single-cell WGA kit (NEB-WGA). We considered the effects of reaction gain on coverage uniformity, error rates and the level of background contamination. We compared the suitability of the different WGA methods for the detection of copy-number variations, for the detection of single-nucleotide polymorphisms and for de-novo genome assembly. No single method performed best across all criteria and significant differences in characteristics were observed; the choice of which amplifier to use will depend strongly on the details of the type of question being asked in any given experiment.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

A scalable variational method for estimating the latent infection-rate field of an outbreak

In this paper, we explore whether the infection-rate of a disease can serve as a robust monitoring variable in epidemiological surveillance algorithms. The infection-rate is dependent on population mixing patterns that do not vary erratically day-to-day; in contrast, daily case-counts used in contemporary surveillance algorithms are corrupted by reporting errors. The technical challenge lies in estimating the latent infection-rate from case-counts. Here we devise a Bayesian method to estimate the infection-rate across multiple adjoining areal units, and then use it, via an anomaly detector, to discern a change in epidemiological dynamics. We extend an existing model for estimating the infection-rate in an areal unit by incorporating a Markov random field model, so that we may estimate infection-rates across multiple areal units, while preserving spatial correlations observed in the epidemiological dynamics. To carry out the high-dimensional Bayesian inverse problem, we develop an implementation of mean-field variational inference specific to the infection model and integrate it with the random field model to incorporate correlations across counties. The method is tested on estimating the COVID-19 infection-rates across all 33 counties in New Mexico using data from the summer of 2020, and then employing them to detect the arrival of the Fall 2020 COVID-19 wave. We perform the detection using a temporal algorithm that is applied county-by-county. We also show how the infection-rate field can be used to cluster counties with similar epidemiological dynamics.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2013

Systematic Method for Evaluating Extraction and Injection Flow Rates for 100-KR-4 and 100-HR-3 Groundwater Operable Unit Pump-and-Treat Interim Actions for Hydraulic Containment

This document describes a systematic method to develop flow rate recommendations for Pump-and-Treat (P&T) extraction and injection wells in 100-KR-4 and 100-HR-3 Groundwater Operable Units (OU) of the Hanford Site. Flow rate recommendations are developed as part of ongoing performance monitoring and remedy optimization of the P&T interim actions to develop hydraulic containment of the dissolved chromium plume in groundwater and protect the Columbia River from further discharges of groundwater from inland. This document details the methodology and data required to infer the influence of individual wells near the shoreline on hydraulic containment and river protection and develop flow rate recommendations to improve system performance and mitigate potential shortcomings of the system configuration in place.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Numerical simulation of a full-loop circulating fluidized bed under different operating conditions

Both experimental and computational studies of the fluidization of high-density polyethylene (HDPE) particles in a small-scale full-loop circulating fluidized bed are conducted. Experimental measurements of pressure drop are taken at different locations along the bed. The solids circulation rate is measured with an advanced Particle Image Velocimetry (PIV) technique. The bed height of the quasi-static region in the standpipe is also measured. Comparative numerical simulations are performed with a Computational Fluid Dynamics solver utilizing a Discrete Element Method (CFD-DEM). This paper reports a detailed and direct comparison between CFD-DEM results and experimental data for realistic gas-solid fluidization in a full-loop circulating fluidized bed system. The comparison reveals good agreement with respect to system component pressure drop and inventory height in the standpipe. In addition, the effect of different drag laws applied within the CFD simulation is examined and compared with experimental results.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2024

Morphological Modulation of TiO 2 Nanotube via Optimal Anodization Condition for Solar Water Oxidation

With the depletion of fossil fuels and the rising global demand for energy, photoelectrochemical (PEC) water splitting presents a promising solution to avert an energy crisis. Titanium dioxide (TiO 2 ), an n -type semiconductor, has gained popularity as a photoanode due to its remarkable PEC properties. Nevertheless, inherent challenges such as a wide band gap (~3.2 eV), charge recombination, and slow oxygen evolution reaction (OER) rates at the surface limit its practical application by constraining light absorption. To overcome these limitations, we have developed TiO 2 nanotubes (NTs) using a facile anodization method. This study examines the impact of anodization growth parameters on solar water oxidation performance. Specifically, TiO 2 NTs with modified anodization time (referred to as TiO 2 -6) showed a 3.5-fold increase in photocurrent density compared to the as-grown TiO 2 NTs. Furthermore, electrochemical analyses, such as electrochemical impedance spectroscopy (EIS), indicated a significant decrease in charge transfer resistance following the adjustment of on-off anodization time. Additionally, the TiO 2 -6 photoanode demonstrated a higher electrochemically active surface area (ECSA) than other samples. Therefore, optimal nanostructuring parameters are crucial for enhancing the PEC properties of TiO 2 NTs. Overall, our findings offer valuable insights for fabricating high-quality TiO 2 NTs photoanodes, contributing to developing efficient PEC systems for sustainable energy production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Monte Carlo investigation of I-125 interseed attenuation for standard and thinner seeds in prostate brachytherapy with phantom validation using a MOSFET

Purpose: In permanent seed implant prostate brachytherapy the actual dose delivered to the patient may be less than that calculated by TG-43U1 due to interseed attenuation (ISA) and differences between prostate tissue composition and water. In this study the magnitude of the ISA effect is assessed in a phantom and in clinical prostate postimplant cases. Results are compared for seed models 6711 and 9011 with 0.8 and 0.5 mm diameters, respectively. Methods: A polymethyl methacrylate (PMMA) phantom was designed to perform ISA measurements in a simple eight-seed arrangement and at the center of an implant of 36 seeds. Monte Carlo (MC) simulation and experimental measurements using a MOSFET dosimeter were used to measure dose rate and the ISA effect. MC simulations of 15 CT-based postimplant prostate treatment plans were performed to compare the clinical impact of ISA on dose to prostate, urethra, rectum, and the volume enclosed by the 100% isodose, for 6711 and 9011 seed models. Results: In the phantom, ISA reduced the dose rate at the MOSFET position by 8.6%-18.3% (6711) and 7.8%-16.7% (9011) depending on the measurement configuration. MOSFET measured dose rates agreed with MC simulation predictions within the MOSFET measurement uncertainty, which ranged from 5.5% to 7.2% depending on the measurement configuration (k= 1, for the mean of four measurements). For 15 clinical implants, the mean ISA effect for 6711 was to reduce prostate D90 by 4.2 Gy (3%), prostate V100 by 0.5 cc (1.4%), urethra D10 by 11.3 Gy (4.4%), rectal D2cc by 5.5 Gy (4.6%), and the 100% isodose volume by 2.3 cc. For the 9011 seed the mean ISA effect reduced prostate D90 by 2.2 Gy (1.6%), prostate V100 by 0.3 cc (0.7%), urethra D10 by 8.0 Gy (3.2%), rectal D2cc by 3.1 Gy (2.7%), and the 100% isodose volume by 1.2 cc. Differences between the MC simulation and TG-43U1 consensus data for the 6711 seed model had a similar impact, reducing mean prostate D90 by 6 Gy (4.2%) and V100 by 0.6 cc (1.8%). Conclusions: ISA causes the delivered dose in prostate seed implant brachytherapy to be lower than the dose calculated by TG-43U1. MC simulation of phantom seed arrangements show that dose at a point can be reduced by up to 18% and this has been validated using a MOSFET dosimeter. Clinical simulations show that ISA reduces DVH parameter values, but the reduction is less for thinner seeds.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2013

Coupling the core analysis program DeCART to the fuel performance application BISON

The 3D neutron transport and core analysis program DeCART was coupled to the fuels performance application BISON to provide a higher fidelity tool for fuel performance simulation. This project is motivated by the desire to couple a high fidelity core analysis program (based on the method of characteristics) to a high fidelity fuel performance program, both of which can simulate 3D problems. DeCART provides sub-pin level resolution of the multigroup neutron flux, with resonance treatment, during burnup or a fast transient. BISON implicitly solves coupled thermomechanical equations for the fuel on a sub-millimeter level finite element mesh. A method was developed for mapping the fission rate density and fast neutron flux from DeCART to BISON. Multiple depletion cases were run with one-way data transfer from DeCART to BISON. The one-way data transfer of fission rate density is shown to agree with the fission rate density obtained from an internal Lassman-style model in BISON. One-way data transfer was also demonstrated in a 3D case in which azimuthal asymmetry was induced in the fission rate density profile of a fuel rod modeled in DeCART. Two-way data transfer was established by mapping the temperature distribution from BISON to DeCART. A Picard iterative algorithm was developed for the loose coupling with two-way data transfer. (authors)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Advanced low blaze angle x-ray gratings via nanoimprint replication and plasma etch

We developed a new method of making ultra-low blaze angle diffraction gratings for x-ray applications. The method is based on reduction of the blaze angle of a master grating by nanoimprint replication followed by a plasma etch. A master blazed grating with a relatively large blaze angle is fabricated by anisotropic wet etching of a Si single crystal substrate. The surface of the master grating is replicated by a polymer material on top of a quartz substrate by nanoimprinting. Then a second nanoimprinting is performed using the 1st replica as a mold to replicate the saw-tooth surface into a resist layer on top of a Si grating substrate. A reactive ion etch is used to transfer the grating grooves into the Si substrate. The plasma etch provides reduction of the groove depth by a factor defined by the ratio of the etch rates for the resist and Si. We demonstrate reduction of the blaze angle of a master grating by a factor of 5 during fabrication of a 200 lines/mm blazed grating with a blaze angle of 0.2°. We investigated the quality and performance of the fabricated low blaze angle gratings and evaluate process accuracy and reproducibility. The new blaze angle reduction method preserves the planarity of the optical surface of the grating substrate and at the same time provides improvement in the grating groove quality during the reduction process.

47 OTHER INSTRUMENTATION↗

DOE OSTI2017

Improving the cross correlation method of indirect flow measurement by water injection and modeling - 245

This paper presents a technique to improve the Cross Correlation Function (CCF) method for indirect flow measurement. Unlike other methods, the CCF method does not need a specific instrument or tool for flow measurements. Instead, the delay time between two sensors can be derived by applying the CCF. A water flow loop was constructed to investigate the CCF method for flow measurement. Because the inherent process temperature variations were small when compared to significant amounts of measurement and process noise, inaccurate flow measurements were obtained. The performance of the CCF method could be improved by increasing the system signal-to-noise ratio, which is the process noise divided by the measurement noise. For this reason, a periodic injection of different temperature water was used to increase the process temperature variation. The results were favorable. However, several design variables needed to be selected. To assist, a CFD simulation was utilized to optimize the distance between sensors and injection point, the rate of injection flow, and other related variables. The results show that CCF optimization of these variables produces better flow measurement performance over a range of flow velocities. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

A comparative study of mechanical and chemical durability of non-wetting superhydrophobic and lubricant-infused surfaces

Fabrication of bioinspired non-wetting superhydrophobic surfaces (SHS) and lubricant-infused surfaces (LIS) has been studied extensively on a variety of materials. In contrast, durability of the surfaces exposed to harsh mechanical and chemical environments has been the subject of little attention. This study considers the mechanical and chemical durability of SHS and LIS copper surfaces fabricated via facile electrodeposition and chemical etching methods. The as-fabricated surfaces demonstrate excellent non-wetting characteristics with water contact angle of 160° and sliding angle below 5°. The surfaces are subject to mechanical wear through scratch test and water jet impingement at 15 psi and 20 psi as well as accelerated corrosion following the ASTM-E407 standard. The performance of the electrodeposited and etched non-wetting surfaces is systematically assessed in terms of contact and sliding angles and corrosion rate in a simulated marine environment. All surfaces are shown to be robust to mechanical wear after scratch test, with excellent stability of contact and sliding angles, and up to two orders of magnitude reduced corrosion rate compared to bare copper surface. SHS retained steadfast non-wetting characteristics under high-pressure water jet tests compared to the other surfaces while LIS, regardless of texturing method, showed one to two orders of magnitude reduced corrosion rate compared to bare copper surface throughout water jet impingement and chemical durability tests. The study presents for the first time a systematic comparison of durability of SHS and LIS through a common set of fabrication and testing protocol and helps identify appropriate non-wetting surfaces and fabrication methods based on the use environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Kinetic model-based group contribution method for derived cetane number prediction of oxygenated fuel components and blends

A four-step autoignition model was used to derive an expression for the ignition delay (ID) measured in ignition quality testers (IQT) with the derived cetane number (DCN) determined from this ID using the ASTM D6890 standard correlation. The model predicts DCN for individual compounds and blends as a function of each compound's global initiation and net chain branching rate constants. Expressions for these values were determined assuming they could be related to the functional groups present in each compound. Measurement data for 125 compounds and 94 binary and ternary blends (including oxygenates: alcohols, aldehydes, esters, ethers, and ketones), from literature and from measurements performed in our lab, were used to obtain the dependence of the measured ignition delay on each functional group. The new kinetic model-based group contribution method was able to predict the ignition delay of both pure compounds and blends, with an average DCN error of 4.4 (19%) and 2.8 (11%), respectively. Here, the blend model was also used to develop an ID mixing rule by incorporating existing IQT ignition delay data for each compound. Use of the mixing rule gave an average DCN error of 3.6 (16%) for blends. Both the blend model and mixing rule were found to be superior compared to standard linear by volume fraction or mole fraction mixing rules commonly used to estimate the DCN of mixtures.

42 ENGINEERING↗