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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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At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

HTR-proteus pebble bed experimental program core 4: random packing with a 1:1 moderator-to-fuel pebble ratio

In its deployment as a pebble bed reactor (PBR) critical facility from 1992 to 1996, the PROTEUS facility was designated as HTR-PROTEUS. This experimental program was performed as part of an International Atomic Energy Agency (IAEA) Coordinated Research Project (CRP) on the Validation of Safety Related Physics Calculations for Low Enriched HTGRs. Within this project, critical experiments were conducted for graphite moderated LEU systems to determine core reactivity, flux and power profiles, reaction-rate ratios, the worth of control rods, both in-core and reflector based, the worth of burnable poisons, kinetic parameters, and the effects of moisture ingress on these parameters. One benchmark experiment was evaluated in this report: Core 4. Core 4 represents the only configuration with random pebble packing in the HTR-PROTEUS series of experiments, and has a moderator-to-fuel pebble ratio of 1:1. Three random configurations were performed. The initial configuration, Core 4.1, was rejected because the method for pebble loading, separate delivery tubes for the moderator and fuel pebbles, may not have been completely random; this core loading was rejected by the experimenters. Cores 4.2 and 4.3 were loaded using a single delivery tube, eliminating the possibility for systematic ordering effects. The second and third cores differed slightly in the quantity of pebbles loaded (40 each of moderator and fuel pebbles), stacked height of the pebbles in the core cavity (0.02 m), withdrawn distance of the stainless steel control rods (20 mm), and withdrawn distance of the autorod (30 mm). The 34 coolant channels in the upper axial reflector and the 33 coolant channels in the lower axial reflector were open. Additionally, the axial graphite fillers used in all other HTR-PROTEUS configurations to create a 12-sided core cavity were not used in the randomly packed cores. Instead, graphite fillers were placed on the cavity floor, creating a funnel-like base, to discourage ordering effects during pebble loading. Core 4 was determined to be acceptable benchmark experiment.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

Tensor hypercontracted ppRPA: Reducing the cost of the particle-particle random phase approximation from O(r {sup 6}) to O(r {sup 4})

In recent years, interest in the random-phase approximation (RPA) has grown rapidly. At the same time, tensor hypercontraction has emerged as an intriguing method to reduce the computational cost of electronic structure algorithms. In this paper, we combine the particle-particle random phase approximation with tensor hypercontraction to produce the tensor-hypercontracted particle-particle RPA (THC-ppRPA) algorithm. Unlike previous implementations of ppRPA which scale as O(r{sup 6}), the THC-ppRPA algorithm scales asymptotically as only O(r{sup 4}), albeit with a much larger prefactor than the traditional algorithm. We apply THC-ppRPA to several model systems and show that it yields the same results as traditional ppRPA to within mH accuracy. Our method opens the door to the development of post-Kohn Sham functionals based on ppRPA without the excessive asymptotic cost of traditional ppRPA implementations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Differentially Private Synthesis and Sharing of Network Data Via Bayesian Exponential Random Graph Models

Abstract Network data often contain sensitive relational information. One approach to protecting sensitive information while offering flexibility for network analysis is to share synthesized networks based on the information in originally observed networks. We employ differential privacy (DP) and exponential random graph models (ERGMs) and propose the DP-ERGM method to synthesize network data. We apply DP-ERGM to two real-world networks. We then compare the utility of synthesized networks generated by DP-ERGM, the DyadWise Randomized Response (DWRR) approach, and the Synthesis through Conditional distribution of Edge given nodal Attribute (SCEA) approach. In general, the results suggest that DP-ERGM preserves the original information significantly better than two other approaches in network structural statistics and inference for ERGMs and latent space models. Furthermore, DP-ERGM satisfies node DP through modeling the global network structure with ERGM, a stronger notion of privacy than the edge DP under which DWRR and SCEA operate.

graph synthesis↗
DOE OSTI2016

Hexagonal boron nitride and water interaction parameters

The study of hexagonal boron nitride (hBN) in microfluidic and nanofluidic applications at the atomic level requires accurate force field parameters to describe the water-hBN interaction. In this work, we begin with benchmark quality first principles quantum Monte Carlo calculations on the interaction energy between water and hBN, which are used to validate random phase approximation (RPA) calculations. We then proceed with RPA to derive force field parameters, which are used to simulate water contact angle on bulk hBN, attaining a value within the experimental uncertainties. This paper demonstrates that end-to-end multiscale modeling, starting at detailed many-body quantum mechanics and ending with macroscopic properties, with the approximations controlled along the way, is feasible for these systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

Theory of weak scattering of stochastic electromagnetic fields from deterministic and random media

The theory of scattering of scalar stochastic fields from deterministic and random media is generalized to the electromagnetic domain under the first-order Born approximation. The analysis allows for determining the changes in spectrum, coherence, and polarization of electromagnetic fields produced on their propagation from the source to the scattering volume, interaction with the scatterer, and propagation from the scatterer to the far field. An example of scattering of a field produced by a {delta}-correlated partially polarized source and scattered from a {delta}-correlated medium is provided.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Quantitative comparison between theoretical predictions and experimental results for Bragg spectroscopy of a strongly interacting Fermi superfluid

Theoretical predictions for the dynamic structure factor of a harmonically trapped Fermi superfluid near the Bose-Einstein condensate-Bardeen-Cooper-Schrieffer (BEC-BCS) crossover are compared with recent Bragg spectroscopy measurements at large transferred momenta. The calculations are based on a random-phase (or time-dependent Hartree-Fock-Gorkov) approximation generalized to the strongly interacting regime. Excellent agreement with experimental spectra at low temperatures is obtained, with no free parameters. Theoretical predictions for zero-temperature static structure factor are also found to agree well with the experimental results and independent theoretical calculations based on the exact Tan relations. The temperature dependence of the structure factors at unitarity is predicted.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Continuous-Time Mean-Variance Portfolio Selection with Random Horizon

This paper examines the continuous-time mean-variance optimal portfolio selection problem with random market parameters and random time horizon. Treating this problem as a linearly constrained stochastic linear-quadratic optimal control problem, I explicitly derive the efficient portfolios and efficient frontier in closed forms based on the solutions of two backward stochastic differential equations. Some related issues such as a minimum variance portfolio and a mutual fund theorem are also addressed. All the results are markedly different from those in the problem with deterministic exit time. A key part of my analysis involves proving the global solvability of a stochastic Riccati equation, which is interesting in its own right.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Circulating levels of micronutrients and risk of osteomyelitis: a Mendelian randomization study

Background Few observational studies have investigated the effect of micronutrients on osteomyelitis, and these findings are limited by confounding and conflicting results. Therefore, we conducted Mendelian randomization (MR) analyses to evaluate the association between blood levels of eight micronutrients (copper, selenium, zinc, vitamin B12, vitamin C, and vitamin D, vitamin B6, vitamin E) and the risk of osteomyelitis. Methods We performed the two-sample and multivariable Mendelian randomization (MVMR) to investigate causation, where instrument variables for the predictor (micronutrients) were derived from the summary data of micronutrients from independent cohorts of European ancestry. The outcome instrumental variables were used from the summary data of European-ancestry individuals ( n = 486,484). The threshold of statistical significance was set at p < 0.00625. Results We found a significant causal association that elevated zinc heightens the risk of developing osteomyelitis in European ancestry individuals OR = 1.23 [95% confidence interval (CI) [1.07, 1.43]; p = 4.26E-03]. Similarly, vitamin B6 showed a similar significant causal effect on osteomyelitis as a risk factor OR = 2.78 (95% CI [1.34, 5.76]; p = 6.04E-03; in the secondary analysis). Post-hoc analysis suggested this result (vitamin B6). However, the multivariable Mendelian randomization (MVMR) provides evidence against the causal association between zinc and osteomyelitis OR = 0.98(95% CI [−0.11, 0.07]; p = 7.20E-1). After searching in PhenoScanner, no SNP with confounding factors was found in the analysis of vitamin B6. There was no evidence of a reverse causal impact of osteomyelitis on zinc and vitamin B6. Conclusion This study supported a strong causal association between vitamin B6 and osteomyelitis while reporting a dubious causal association between zinc and osteomyelitis.

Zhang, Xu↗
DOE OSTI2015

Cu impurity in insulators and in metal-insulator-metal structures: Implications for resistance-switching random access memories

We present numerical results from atomistic simulations of Cu in SiO{sub 2} and Al{sub 2}O{sub 3}, with an emphasis on the thermodynamic, kinetic, and electronic properties. The calculated properties of Cu impurity at various concentrations (9.91 × 10{sup 20 }cm{sup −3} and 3.41 × 10{sup 22 }cm{sup −3}) in bulk oxides are presented. The metal-insulator interfaces result in up to a ∼4 eV reduction in the formation energies relative to the crystalline bulk. Additionally, the importance of Cu-Cu interaction in lowering the chemical potential is introduced. These concepts are then discussed in the context of formation and stability of localized conductive paths in resistance-switching Random Access Memories (RRAM-M). The electronic density of states and non-equilibrium transmission through these localized paths are studied, confirming conduction by showing three orders of magnitude increase in the electron transmission. The dynamic behavior of the conductive paths is investigated with atomistic drift-diffusion calculations. Finally, the paper concludes with a molecular dynamics simulation of a RRAM-M cell that attempts to combine the aforementioned phenomena in one self-consistent model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Randomized Phase 2 Trial of S1 and Oxaliplatin-Based Chemoradiotherapy With or Without Induction Chemotherapy for Esophageal Cancer

Purpose: To assess, in a randomized, phase 2 trial, the efficacy and safety of chemoradiotherapy with or without induction chemotherapy (ICT) of S1 and oxaliplatin for esophageal cancer. Patients and Methods: Patients with stage II, III, or IVA esophageal cancer were randomly allocated to either 2 cycles of ICT (oxaliplatin 130 mg/m{sup 2} on day 1 and S1 at 40 mg/m{sup 2} twice daily on days 1-14, every 3 weeks) followed by concurrent chemoradiotherapy (CCRT) (46 Gy, 2 Gy/d with oxaliplatin 130 mg/m{sup 2} on days 1 and 21 and S1 30 mg/m{sup 2} twice daily, 5 days per week during radiation therapy) and esophagectomy (arm A), or the same CCRT followed by esophagectomy without ICT (arm B). The primary endpoint was the pathologic complete response (pCR) rate. Results: A total of 97 patients were randomized (arm A/B, 47/50), 70 of whom underwent esophagectomy (arm A/B, 34/36). The intention-to-treat pCR rate was 23.4% (95% confidence interval [CI] 11.2-35.6%) in arm A and 38% (95% CI 24.5% to 51.5%) in arm B. With a median follow-up duration of 30.3 months, the 2-year progression-free survival rate was 58.4% in arm A and 58.6% in arm B, whereas the 2-year overall survival rate was 60.7% and 63.7%, respectively. Grade 3 or 4 thrombocytopenia during CCRT was more common in arm A than in arm B (35.4% vs 4.1%). The relative dose intensity of S1 (89.5% ± 20.6% vs 98.3% ± 5.2%, P=.005) and oxaliplatin (91.4% ± 16.8% vs 99.0% ± 4.2%, P=.007) during CCRT was lower in arm A compared with arm B. Three patients in arm A, compared with none in arm B, died within 90 days after surgery. Conclusions: Combination chemotherapy of S1 and oxaliplatin is an effective chemoradiotherapy regimen to treat esophageal cancer. However, we failed to show that the addition of ICT to the regimen can improve the pCR rate.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2013

Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation

Double, Rydberg, and charge transfer (CT) excitations have been great challenges for time-dependent density functional theory (TDDFT). Starting from an (N ± 2)-electron single-determinant reference, we investigate excitations for the N-electron system through the pairing matrix fluctuation, which contains information on two-electron addition/removal processes. We adopt the particle-particle random phase approximation (pp-RPA) and the particle-particle Tamm-Dancoff approximation (pp-TDA) to approximate the pairing matrix fluctuation and then determine excitation energies by the differences of two-electron addition/removal energies. This approach captures all types of interesting excitations: single and double excitations are described accurately, Rydberg excitations are in good agreement with experimental data and CT excitations display correct 1/R dependence. Furthermore, the pp-RPA and the pp-TDA have a computational cost similar to TDDFT and consequently are promising for practical calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Entanglement features of random neural network quantum states

Restricted Boltzmann machines (RBMs) are a class of neural networks that have been successfully employed as a variational ansatz for quantum many-body wave functions. Here, we develop an analytic method to study quantum many-body spin states encoded by random RBMs with independent and identically distributed complex Gaussian weights. By mapping the computation of ensemble-averaged quantities to statistical mechanics models, we are able to investigate the parameter space of the RBM ensemble in the thermodynamic limit. We discover qualitatively distinct wave functions by varying RBM parameters, which correspond to distinct phases in the equivalent statistical mechanics model. Notably, there is a regime in which the typical RBM states have near-maximal entanglement entropy in the thermodynamic limit, similar to that of Haar-random states. However, these states generically exhibit nonergodic behavior in the Ising basis, and do not form quantum state designs, making them distinguishable from Haar-random states.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Beta-carotene Antioxidant Use During Radiation Therapy and Prostate Cancer Outcome in the Physicians' Health Study

Purpose: The safety of antioxidant supplementation during radiation therapy (RT) for cancer is controversial. Antioxidants could potentially counteract the pro-oxidant effects of RT and compromise therapeutic efficacy. We performed a prospective study nested within the Physicians' Health Study (PHS) randomized trial to determine if supplemental antioxidant use during RT for prostate cancer is associated with an increased risk of prostate cancer death or metastases. Methods and Materials: PHS participants (383) received RT for prostate cancer while randomized to receive beta-carotene (50 mg on alternate days) or placebo. The primary endpoint was time from RT to lethal prostate cancer, defined as prostate cancer death or bone metastases. The Kaplan-Meier method was used to estimate survival probabilities and the log-rank test to compare groups. Cox proportional hazards regression was used to estimate the effect of beta-carotene compared with that of placebo during RT. Results: With a median follow-up of 10.5 years, there was no significant difference between risk of lethal prostate cancer with the use of beta-carotene during RT compared with that of placebo (hazard ratio = 0.72; 95% confidence interval [CI], 0.42-1.24; p = 0.24). After we adjusted for age at RT, prostate-specific antigen serum level, Gleason score, and clinical stage, the difference remained nonsignificant. The 10-year freedom from lethal prostate cancer was 92% (95% CI, 87-95%) in the beta-carotene group and 89% (95% CI, 84-93%) in the placebo group. Conclusion: The use of supplemental antioxidant beta-carotene during RT was not associated with an increased risk of prostate cancer death or metastases. This study suggests a lack of harm from supplemental beta-carotene during RT for prostate cancer.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2011

Induction Chemotherapy and Continuous Hyperfractionated Accelerated Radiotherapy (CHART) for Patients With Locally Advanced Inoperable Non-Small-Cell Lung Cancer: The MRC INCH Randomized Trial

Purpose: Recent clinical trials and meta-analyses have shown that both CHART (continuous hyperfractionated accelerated radiation therapy) and induction chemotherapy offer a survival advantage over conventional radical radiotherapy for patients with inoperable non-small cell-lung cancer (NSCLC). This multicenter randomized controlled trial (INCH) was set up to assess the value of giving induction chemotherapy before CHART. Methods and Materials: Patients with histologically confirmed, inoperable, Stage I-III NSCLC were randomized to induction chemotherapy (ICT) (three cycles of cisplatin-based chemotherapy followed by CHART) or CHART alone. Results: Forty-six patients were randomized (23 in each treatment arm) from 9 UK centers. As a result of poor accrual, the trial was closed in December 2007. Twenty-eight patients were male, 28 had squamous cell histology, 34 were Stage IIIA or IIIB, and all baseline characteristics were well balanced between the two treatment arms. Seventeen (74%) of the 23 ICT patients completed the three cycles of chemotherapy. All 42 (22 CHART + 20 ICT) patients who received CHART completed the prescribed treatment. Median survival was 17 months in the CHART arm and 25 months in the ICT arm (hazard ratio of 0.60 [95% CI 0.31-1.16], p = 0.127). Grade 3 or 4 adverse events (mainly fatigue, dysphagia, breathlessness, and anorexia) were reported for 13 (57%) CHART and 13 (65%) ICT patients. Conclusions: This small randomized trial indicates that ICT followed by CHART is feasible and well tolerated. Despite closing early because of poor accrual, and so failing to show clear evidence of a survival benefit for the additional chemotherapy, the results suggest that CHART, and ICT before CHART, remain important options for the treatment of inoperable NSCLC and deserve further study.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2025

Likelihood-Based Particle Identification in the Short-Baseline Near Detector

Accurate particle identification is crucial in any high-energy physics experiment, allowing scientists to understand the unique interactions and mechanisms at play in a detector. In this project, I develop and study a new particle identification (PID) algorithm for the Short-Baseline Near Detector, a likelihood-based approach, different from out current $\chi^2$ method. A likelihood estimation offers a more physically motivated strategy for PID. The distribution random energy losses of charged particles traveling through a medium are described by the Vavilov probability density function. By using this model, we can account for random energy losses and construct likelihood functions specific to each particle type, potentially enabling a more accurate method for PID.

Vanderwaal, Sophia [U. Alabama, Huntsville] (ORCID↗
DOE OSTI2016

SU-F-T-116: Predicting IQ and the Risk of Hearing Loss Following Proton Versus Photon Radiotherapy for Pediatric Brain Tumor Patients

Purpose: The increased sparing of normal tissues in intensity modulated proton therapy (IMPT) compared to photon intensity modulated radiotherapy (IMRT) in brain tumor treatments should translate into improved neurocognitive outcomes. Models were used to estimate the intelligence quotient (IQ) and the risk of hearing loss 5 years post radiotherapy and to compare outcomes of proton against photon in pediatric brain tumors. Methods: Patients who had received radical IMRT were randomly selected from our retrospective database: 10 cases each of craniopharyngioma, ependymoma and medulloblastoma, and 20 cases of glioma. The existing planning CT and contours were used to generate IMPT plans. The RBE-corrected dose to brain structures and cochleas were calculated for both IMPT and IMRT. A model was applied to estimate IQ using a Markov chain Monte Carlo technique. The reported incidence of hearing loss as a function of cochlear dose was used to estimate the rate of occurrence. Results: The average brain dose was less in all IMPT plans compared to IMRT: ranging from a 6.7% reduction (P=0.003) in the case of medulloblastoma to 38% (P=0.007) for craniopharyngioma. This dose reduction translated into a gain in IQ of 1.9 points on average for protons vs photons for the whole cohort at 5 years post-treatment (P=0.011). In terms of specific diseases, the gains in IQ ranged from 0.8 points for medulloblastoma, to 2.7 points for craniopharyngioma. Hearing loss probability was evaluated on a per-ear-basis and was found to be systematically less for proton versus photon: overall 2.9% versus 7.2% (P < 0.001). Conclusion: A novel method was developed to predict neurocognitive outcomes in pediatric brain tumor patients on a case-by-case basis. A modest gain in IQ was systematically observed for proton in all patients. Given the uncertainties within the model used and our reinterpretation, these gains may be underestimated.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Wang–Landau approach to the simulation of water clusters

The Wang–Landau Monte Carlo method [Wang FG, Landau DP. Efficient, multiple-range random walk algorithm to calculate the density of states. Phys Rev Lett. 2001;86:2050-2053; Determining the density of states for classical statistical models: a random walk algorithm to produce a flat histogram. Phys Rev E. 2001;64:056101] has been established as an effective computational approach for studying complex systems. In this study, we review the properties of 6 popular empirical water potentials, including a recently proposed explicit 3-body potential, obtained by applying the Wang–Landau method to the simulation of water clusters. Finally, comparing to numerous classical and first principle calculations, we show that several classical water models can provide a consistent description of the structural and thermodynamical properties of water clusters partially in agreement of ab initio results, although they were designed to reproduce macroscopic properties of water at ambient conditions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Electrothermal coating with nanostructures mixture and method for making the same

An electrothermal coating can include a nanostructure mixture randomly dispersed in a polymer matrix with more than one type of low-dimensional nanostructure. These types of low-dimensional nanostructures can include a combination of a nanospheroid plus one or both of a linear nanostructure and a planar nanostructure. Useful conductivity is achieved, while concentration of the mixed nanostructures is within the cured polymer composite coating being below the percolation limit of each individual carbon nanostructure type, alone, within an identical polymer matrix.

36 MATERIALS SCIENCE↗