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Improving the Fidelity of Capability & Resource Weighting in A Probalistic Risk Assessment Model for Spaceflight

INTRODUCTION NASA’s Informing Mission Planning via Analysis of Complex Tradespaces (IMPACT) tool uses Probabilistic Risk Assessment (PRA) to provide an evidence-based, data-driven estimate of how medical system capabilities affect mission outcomes. IMPACT maps condition incidence to available resources thereby facilitating the calculation of outcome metrics that allow the estimation of mission medical risk. Conditions can be nominally categorized as either treated or untreated depending on the availability of necessary diagnostic and therapeutic capabilities. This categorization enables IMPACT to estimate the effect of various medical system configurations on mission outcomes such as crew mortality, disability, crew member down-time, return to duty/recovery, and need for evacuation. IMPACT currently employs an equal weighting, “partial credit” approach to define treatment in which each of the capabilities associated with a given condition contributes an equal amount to management of the condition. This feature enables IMPACT to report values in between “fully untreated” and “fully treated” based on the proportion of capabilities available within the model. However, as is normal in medical/clinical practice, not all individual capabilities contribute equally to medical care. For example, the ability to provide intramuscular epinephrine during an anaphylactic episode contributes more likelihood of overall management success than does the administration of oral diphenhydramine. We hypothesize that weighting the relative contribution of each capability to each specific condition will improve outcome prediction and therefore will better provide mission planners with more nuanced and accurate options when designing space medical systems. METHODS Using a five-point Fibonacci scaling sequence (1, 2, 3, 5, 8) subject matter experts from NASA’s Exploration Medical Capabilities (ExMC) element assigned relative contribution weighting values to each identified capability within IMPACT. Since the relative importance of each capability varies depending on the specific condition, the resulting “partial” weighting was completed for more than 1,600 individual weighting assignments for 666 capabilities across 121 conditions. Each assignment required three-physician concurrence based on the overall importance of the capability to the diagnosis and management of the condition being considered and the difficulty with which it could be improvised by the crew. Once complete, 100,000 IMPACT simulations were run for a 6-month Lunar mission with a 30-day surface stay to evaluate the effect of this modification of the model. RESULTS Partial weighting significantly decreased predicted task time loss (TTL), evacuation, and loss of crew life without causing significant changes to the recommended medical system design. CONCLUSIONS The paucity of real-world referent data to support long-duration space missions of this type limits the ability to judge one predictive analytics method as superior to another. However, since the proposed method significantly reduces and optimizes outcome risks—without changing the medical system design—incorporating a partial weighting methodology is likely to provide a more accurate and operationally-relevant representation of medical risk without compromising IMPACTs ability to inform overarching medical system requirements.

Steller JG↗
DOE OSTI2024

Canopy spectral reflectance along the NGEE-Arctic tram transect, Utqiagvik (Barrow), Alaska, 2015-2017

Full-spectrum (350-2500 nm) canopy spectral reflectance measured in July 2015, 2016 and 2017 along the NGEE-Arctic tram located on the Barrow Environmental Observatory (BEO), Barrow, Alaska. Measurements were made using a SVC HR1024i spectroradiometer mounted on a manually operated instrument cart. Spectra were collected at 137 stop points at 0.5 m intervals along the tram transect, with each measurement calibrated to variable illumination conditions using a Spectralon white plate. Data were collected in July, 2015-2016, and in June, July and September in 2017. Processed spectral data are presented in .csv and .xlsx files for each year and the complete SVC instrument output (.sig) are also included in .zip files. The data package includes some photographs showing the tram transect and spectroradiometer setup and a written protocol with details of equipment used and methods.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Stability of Cu(In x Ga 1− x )Se 2 Solar Cells Utilizing RbF Postdeposition Treatment under a Sulfur Atmosphere

Alkali halide postdeposition treatments (PDTs) have become a key tool to maximize efficiency in Cu(In x Ga 1− x )Se 2 (CIGS) photovoltaics. RbF PDTs have emerged as an alternative to the more common Na‐ and K‐based techniques. This study utilizes temperature‐dependent current–voltage ( JVT ) measurements to study a unique RbF PDT performed in a S atmosphere. The samples are measured before and after 6 months in a desiccator to study device stability. Both samples contain Na and K which diffuse from the soda–lime glass substrate. A reference sample and a RbF + S PDT sample both show the development of a rear contact barrier after aging. The contact barrier is higher for the RbF + S PDT sample, leading to decreased current in forward bias. Series resistance is also higher in the RbF + S PDT device which leads to lower fill factor. However, after aging the reference sample has a larger decrease in open‐circuit voltage ( V OC ). Ideality factor measurements suggest Shockley–Read–Hall recombination dominates both samples. V OC versus temperature and a temperature‐dependent activation energy model are used to calculate diode activation energies for each sample condition. Both techniques produce similar values that indicate recombination primarily occurs within the bulk absorber.

14 SOLAR ENERGY↗
DOE OSTI2020

Post-occupancy evaluation of indoor environmental quality in ten nonresidential buildings in Chongqing, China

Indoor environmental quality (IEQ) is an essential element of sustainable building performance. To advance knowledge of indoor environmental quality in Chinese nonresidential buildings, this study conducted post-occupancy evaluation (POE) in varied use areas within schools, hospitals, offices, hotels and shopping malls through environmental measurements and occupant surveys in 10 buildings over four seasons in Chongqing, China. Measured thermal conditions were more frequently within comfort standards in winter than in summer according to the predicted mean vote – predicted percentage dissatisfied model; but the model did not reliably predict thermal satisfaction. There was insufficient illuminance in 28% of studied areas and high illuminance in shopping malls led to complaints about glare. Sound pressure exceeded the Chinese guideline in all buildings with shopping malls having significantly higher levels than other buildings. CO 2 was generally below the Chinese national guideline of 1000 ppm; the two percent of measurements that exceeded the guideline occurred in classrooms, hospital wards and underground supermarkets. Formaldehyde did not exceed the limit level of 0.1 mg/m3 in any space. Most of the buildings did not provide effective protection from outdoor fine particulate matter (PM2.5), and infiltration from outdoors was the main factor for exceeding health-based guidelines indoors. Shopping malls had lower IEQ satisfaction than offices, schools and hospitals. Sound was the factor with the lowest satisfaction level among the four principal environmental factors. Overall, this study demonstrates value of POE on identifying deficiencies in indoor environment and provides a reference for assessment of IEQ in nonresidential buildings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2014

Isopiestic Determination of the Osmotic Coefficients of NaNO3 + Eu(NO3)3 + H2O at 298.15 K and Representation with an Extended Ion-Interaction (Pitzer) Model

Isopiestic vapor pressures were measured at 298.15 K for aqueous NaNO3 + Eu(NO3)3 solutions, using NaCl(aq) as the reference standard. Measurements were made for both binary (single salt) solutions and for ternary solutions of the following NaNO3 ionic strength fractions: 0.05995, 0.08749, 0.16084, 0.27709, and 0.36313 over the water activity range 0.8951 = aw = 0.9832. (These ionic strength fractions correspond to NaNO3 molality fractions 0.27675, 0.36519, 0.53489, 0.69695, and 0.77381, respectively.) The results, and those of other studies for the two pure aqueous solutions, were used to determine the Pitzer model parameters for aqueous Eu(NO3)3 for molalities up to 3 mol kg–1 and the two ternary (mixture) parameters ?Eu,Na = 0.367 ± 0.0035 and ?Eu,Na,NO3 = -0.0743 ± 0.0014. Some deviations of the measurements from the fitted model, of the order of +0.0075 in the osmotic coefficient, were noted for mixtures containing less than about 1 mol kg–1 total NO3–. The use of the mixture parameters in the Pitzer model yields predicted trace activity coefficients of Eu3+ in 1 mol kg–1 aqueous NaNO3 almost a factor of 2 greater than if they are omitted.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Coupled Neutronic and Thermal Hydraulic Analysis of a Natural Circulation Based Small Modular Reactor (SMR) Using VERA-CS

As part of the work supported by a US Department of Energy (DOE) Office of Nuclear Energy Gateway for Accelerated Innovation in Nuclear FY 2020 Voucher, Holtec International subsidiary SMR LLC (hereinafter referred to as Holtec) and Oak Ridge National Laboratory entered into a cooperative research and development agreement (CRADA) to develop coupled multiphysics core models of the Holtec developed small modular reactor (SMR), SMR-160. The scope of the 1 year project was to use the DOE–developed tool set, VERA, to analyze several aspects of a representative SMR-160 core design. The goals of the project were to perform the code-to-code benchmarking and to provide Holtec with a confirmatory calculations to compare against the results with the codes used in the SMR-160 design, identify and resolve areas of discrepancy between the two models to give Holtec a basis for selecting certain tool and model options, and develop a workflow so that the VERA model could be adapted easily to any future changes in the design of the SMR-160 core. The work proceeded in four phases: 1. Developing the initial VERA model based on Holtec-provided core design information; 2. Comparing VERA results with Holtec-provided calculations for the first five cycles; 3. Developing a VERA transient model based on the prior model; and 4. Training Holtec personnel on VERA and hand-off the developed models. This report summarizes at a high level the completed tasks. Details of the tasks and results are reserved for the full report, which will not be publicly released for 5 years per the terms of the CRADA. The report is titled “Coupled Neutronic and Thermal Hydraulic Analysis of a Natural Circulation Based Small Modular Reactor (SMR) using VERA-CS” and has the ORNL technical report number ORNL/TM 2021/2303 (NFE-20-08305)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Energy Analysis of Combi Heat Pump System Configurations for Space Conditioning and Domestic Hot Water Heating in Residential Buildings

Combi heat pump systems, also referred to multifunctional variable refrigerant flow heat recovery (MF-VRFHR) systems, are specifically designed for residential applications to manage both space conditioning and domestic hot water (DHW). They have attracted attention due to their potential for energy conservation through heat recovery. The incorporation of a hot water tank introduces various system configurations, each characterized by distinct pros and cons related to energy efficiency, system stability, and maintenance. Despite this, a critical gap exists as the specific energy performance remains unquantified under diverse operational modes (e.g., heating mode and heat recovery mode). This paper aims to bridge this gap by conducting a comprehensive comparative analysis of two prevalent system configurations while considering feasible proposed control logics. Configuration 1 integrates a separate hot water tank and a refrigerant-to-water heat exchanger (HEX), also known as a Hydro Kit while Configuration 2 incorporates a refrigerant-wrapped hot water tank. To facilitate this analysis, we developed high-fidelity system models for both configurations in Modelica, capturing system dynamics and detailed control sequences effectively. These system models were built upon the TIL library for HVAC equipment components and the Buildings library for residential building thermal load calculations. The validation of the simulation testbed utilized data from experiments conducted in the PNNL lab home for Configuration 1. To establish the simulation testbed for Configuration 2, we extended the modeling setup derived from Configuration 1. This extension specifically involved substituting the separate hot water tank and Hydro Kit with a refrigerant-wrapped hot water tank of similar sizing sourced from an actual product. The simulation analysis of heating-only and heat recovery modes reveals that Configuration 2 not only saves energy and maintains warmer tank temperatures but also demonstrates faster water heating capabilities. This is attributed to decreased energy loss and improved heat transfer. The study encompasses a wide range of scenarios, considering diverse thermal loads and water usage patterns across heating and heat recovery modes. Overall, the comprehensive results indicate that Configuration 2 achieves energy savings ranging from 3.5% to 12.2% compared to Configuration 1, depending on factors such as water usage patterns, thermal loads, and operational modes.

Configuration, Comparison, Multi-functional, Resid↗
DOE OSTI2017

Cleaning Up Large Groundwater Plumes to Drinking Water Standards: Dynamic Groundwater Recirculation at Reese Air Force Base - 17248

Overall cleanup of large plumes is perceived as being impossible because of issues of scale, contaminant mass accessibility, time to achieve cleanup, and cost. As a result, when a groundwater pump and treat (P and T) remedy is applied to larger plumes, the focus is usually hydraulic containment of contaminated groundwater to prevent further plume migration, rather than a total restoration objective. Recent experience with dynamic operation of groundwater extraction, treatment, and strategic reinjection (collectively referred to as dynamic groundwater recirculation [DGR]) demonstrates that large plume remediation can be accomplished cost effectively and in a timely manner. The insight from operating DGR remedies at multiple sites has demonstrated that contaminant mass residing in a complex aquifer setting is most appropriately described by a three-compartment model, which is a new revelation in contaminant hydrogeology redefining what is possible in restoration. A large-scale application of DGR was implemented under a firm fixed price contract at former Reese Air Force Base (AFB) located in Lubbock, Texas. The strategy was successful in restoration of a sole-source drinking water aquifer affected by a 3-mile long trichloroethene (TCE) plume. DGR allowed groundwater P and T rates to be decreased from over 3,400 liters per minute (lpm) to less than 1,500 lpm through initial optimization efforts. The DGR strategy focused extraction and reinjection on two key objectives: 1) maximizing contaminant mass recovery and 2) maintaining hydraulic control of the plume. Extraction and injection wells were dynamically operated and cycled to maintain a remediation pace that restored 0.8 to 1.2 hectares of the plume per week over a 6-year period. Plume cleanup to drinking water standards was achieved in 9 years of optimized operation. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

NGEE Arctic Leaf Spectral Reflectance and Transmittance, Barrow, Alaska, 2014-2016

Data were collected to characterize the leaf-level optical properties and albedo of dominant Arctic tundra species in the Barrow, AK area and to enable trait scaling. Measurements of full-spectrum (i.e. 350-2500nm) leaf spectral reflectance of Arctic plant species. Data were collected in Barrow, Alaska during the 2014-2016 period. This dataset contains 5 zipped folders, 4 csv, 4 xlsx, 1 txt, and 1 pdf files.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Density functionals combined with van der Waals corrections for graphene adsorbed on layered materials

Standard density functionals like Perdew-Burke-Ernzerhof (PBE) or Strongly Constrained and Appropriately Normed (SCAN) need a correction to account for long-range van der Waals (vdW) interaction. The damped Zaremba-Kohn model (dZK) starts from a formula for the vdW interaction of a distant atom with a solid surface, both with known dielectric properties, damps this formula at short range, and then treats an adsorbed molecule or atomic layer as a collection of renormalized atoms. Here, we extend this model to graphene adsorbed on semiconducting layered materials [bulk graphite and hBN, and multilayer transition metal dichalcogenides (TMD)] by including the C 4 asymptotic term and multiple electrostatic image effects due to the two surfaces of the substrate slabs in the vdW calculations. The resulting SCAN-vdW-dZK and PBE-vdW-dZK give approximately the same results for the systems considered here, in agreement with available reference values. The predicted binding energies are roughly 25% lower than those from SCAN+rVV10 (revised Vydrov and Van Voorhis 2010), and ~15% lower than those from PBE+rVV10. Since SCAN+rVV10 usually overbinds, the predicted binding energies by SCAN-vdW-dZK and PBE-vdW-dZK are expected to be closer to the true values. The predicted equilibrium binding distances from SCAN-vdW-dZK and PBE-vdW-dZK are slightly larger (~ 0.1 Å) than those from SCAN+rVV10, and close to those from SCAN. The binding energy depends upon the number of substrate layers more strongly in vdW-dZK than in rVV10. The C 4 -term contributions can be 40% of the total vdW interactions, and the C 5 term contributes about 10%. The effects of images and the back surfaces of slabs can contribute about 4–10%. The vdW interaction energy power laws from the vdW-dZK model for graphene adsorbed on multilayer MoS 2 show slowly varying decay to the pairwise exponent –4 with increasing separation $\textit{D}$, very similar to those obtained from the random-phase approximation and renormalization group approaches by Ambrosetti et al. Both the PBE-vdW-dZK and SCAN-vdW-dZK give a greater increase in interlayer binding energy when the TMD substrate changes from monolayer to four-layer for the graphene/TMD adsorption systems. This is consistent with the relevant electron-energy-loss spectroscopy experimental results showing increased dielectric response from the substrate with increasing substrate layer number.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Low-Cost Heliostat for High-Flux Small-Area Receivers (Final Technical Report)

This project analyzed a two-stage heliostat concept consisting of a tracking stage and a concentrating stage. The tracking stage uses mirrors mounted on a common drive that move to track the sun. The concentrating stage consists of stationary mirrors that each have a unique angle to direct rays towards a small-area, high-flux, point-focused receiver. By splitting the collection and concentrating process into two stages, multiple small, inexpensive mirrors can share a structure and be controlled by a single drive in the tracking stage. The project effort developed modeling techniques that were specifically relevant to this two-stage heliostat concept. Both field-level and unit-level models were developed. The field-level model does not explicitly consider unit-level losses which are predicted by the unit-level model and then integrated into the field-level model through a correlation referred to as an efficiency modifier. This approach is referred to as the two-model approach; the development and demonstration of this two-model approach for a multi-stage heliostat technology is a key outcome of this work. The field-level model is used to design a field that hits a specific design day power given a set of heliostat design parameters. An oversized field is simulated and then heliostat units are removed based on their annual energy production in order to generate the highest performing field. The field reduction procedure fits a smooth curve fit to annual energy production as a function of position in the field which has the effect of reducing the noise that is otherwise caused by the Monte Carlo ray tracing technique. This approach is referred to as the annual energy fit method and substantially reduces computational run time for a given field level modeling accuracy. The annual energy fit approach enables the selection of a properly sized, high-performing field using orders of magnitude fewer rays than would otherwise be possible and the development of this approach is a second key outcome of this work. These models are used within a genetic optimization algorithm in order to optimize the geometric parameters associated with a heliostat in order to achieve the lowest cost per unit of collected design day power. The cost modeling that underlies the optimization is a simple, scaling type analysis backed up by a much more detailed Design for Manufacture and Assembly (DFMA) analysis. Although the figure of merit used for optimization was not cost per mirror area, this metric is reasonable to use as a means of comparison. The optimally designed 500 kW design has a tracking mirror specific cost of $181.85/m 2 , which is significantly larger than the target value and also larger than the current state of the art. The cost of the torque-tube type linkages contributed substantially to the overall cost. Based on this observation, potentially attractive alternative design configuration utilizing a capstan type actuation system should be investigated. Finally, NREL compared the performance of the two-stage heliostat to the performance of a focused and different sized flat conventional heliostats and showed that, as expected, additional losses versus the convention heliostat caused by a worse cosine efficiency, two stages of reflection, and interstage interactions. The two-stage heliostat requires around 75% more reflective area than a flat 1x1 meter conventional heliostat (similar to a focused heliostat) and 40% more than a flat 2x2 meter conventional heliostat.

14 SOLAR ENERGY↗
NASA NTRS2010

Recent Simulation Results on Ring Current Dynamics Using the Comprehensive Ring Current Model

Plasma sheet conditions and electromagnetic field configurations are both crucial in determining ring current evolution and connection to the ionosphere. In this presentation, we investigate how different conditions of plasma sheet distribution affect ring current properties. Results include comparative studies in 1) varying the radial distance of the plasma sheet boundary; 2) varying local time distribution of the source population; 3) varying the source spectra. Our results show that a source located farther away leads to a stronger ring current than a source that is closer to the Earth. Local time distribution of the source plays an important role in determining both the radial and azimuthal (local time) location of the ring current peak pressure. We found that post-midnight source locations generally lead to a stronger ring current. This finding is in agreement with Lavraud et al.. However, our results do not exhibit any simple dependence of the local time distribution of the peak ring current (within the lower energy range) on the local time distribution of the source, as suggested by Lavraud et al. [2008]. In addition, we will show how different specifications of the magnetic field in the simulation domain affect ring current dynamics in reference to the 20 November 2007 storm, which include initial results on coupling the CRCM with a three-dimensional (3-D) plasma force balance code to achieve self-consistency in the magnetic field.

Zheng, Yihua↗
NASA NTRS2018

Investigation of Turbulence Generated by Upwind Blockages at the Inlet of a 1/50th-Scale Model of the 80- by 120-Foot Wind Tunnel

A 1/50th scale model of the 80- by 120-Foot Wind Tunnel (hereafter referred to as the 80x120) was utilized to determine the magnitude of turbulence caused by buildings located upstream of the wind tunnel inlet. The 1/50th scale models of existing and proposed buildings were constructed to act as blockage for the test. Various inlet locations were sampled for turbulence intensity levels under a variety of blockage conditions including simple three-dimensional rectangular bodies creating quasi two-dimensional physics along the tunnel centerline, existing building structures in the vicinity of the full-scale wind tunnel inlet flow field, and proposed building structures that may someday be constructed at NASA Ames Research Center upwind of the inlet. Therefore, the testing performed and reported in this report can be considered representative of quiescent atmospheric conditions that exist when operating the full-scale 80x120 at night. At quiescent atmospheric conditions there is a measurable increase in turbulence intensity produced by upstream blockages. The blockages examined produced an average turbulence intensity level between 2% and 5% when measured at the inlet. Previous research has shown that the flow control of the 80x120 is capable of reducing this turbulence to less than 0.5% when measured in the test section. Additional research will need to be conducted to determine the influence of atmospheric wind on relative turbulence intensity at the inlet. These results show that for future buildings lying more than 1,000 ft upstream of the full-scale 80x120 inlet, these new buildings will have a negligible effect on the flow quality of the air entering the 80x120 test section under strictly quiescent atmospheric conditions. The Googleplex buildings modeled and tested in this experiment are located approximately 2,450 ft upstream and, as seen in this test campaign, have a negligible influence on the turbulence levels measured at the inlet under quiescent atmospheric conditions.

80- by 120-Foot Wind Tunnel↗
DOE OSTI2016

TH-AB-207A-06: The Use of Realistic Phantoms to Predict CT Dose to Pediatric Patients

Purpose: To predict pediatric patient dose from diagnostic CT scans using Monte Carlo simulation of realistic reference phantoms of various ages, weights, and heights. Methods: A series of deformable pediatric reference phantoms using Non-Uniform Rational B-Splines (NURBS) was developed for a large range of ages, percentiles, and reference anatomy. Individual bones were modeled using age-dependent factors, and red marrow was modeled as functions of age and spatial distribution based on Cristy1. Organ and effective doses for the phantom series were calculated using Monte Carlo simulation of chest, abdominopelvic, and chest-abdomen-pelvis CT exams. Non-linear regression was performed to determine the relationship between dose-length-product (DLP)-normalized organ and effective doses and phantom diameter. Patient-specific voxel computational phantoms were also created by manual segmentation of previously acquired CT images for 40 pediatric patients (0.7 to 17 years). Organ and effective doses were determined by Monte Carlo simulation of these patient-specific phantoms. Each patient was matched to the closest pediatric reference phantom based primarily on age and diameter for all major organs within the torso. Results: A total of 80 NURBS phantoms were created ranging from newborn to 15 years with height/weight percentiles from 10 to 90%. Organ and effective dose normalized by DLP correlated strongly with exponentially decreasing average phantom diameter (R{sup 2} > 0.95 for most organs). A similar relationship was determined for the patient-specific voxel phantoms. Differences between patient-phantom matched organ-dose values ranged from 0.37 to 2.39 mGy (2.87% to 22.1%). Conclusion: Dose estimation using NURBS-based pediatric reference phantoms offers the ability to predict patient dose before and after CT examinations, and physicians and scientists can use this information in their analysis of dose prescriptions for particular subjects and study types. This may lead to practices that minimize radiation dose while still achieving high quality images and, ultimately, improved patient care. NIH/NCI 1 R01 CA155400-01A1.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1975

Static and wind tunnel model tests for the development of externally blown flap noise reduction techniques

Externally blown flap models were tested for noise and performance at one-fifth scale in a static facility and at one-tenth scale in a large acoustically-treated wind tunnel. The static tests covered two flap designs, conical and ejector nozzles, third-flap noise-reduction treatments, internal blowing, and flap/nozzle geometry variations. The wind tunnel variables were triple-slotted or single-slotted flaps, sweep angle, and solid or perforated third flap. The static test program showed the following noise reductions at takeoff: 1.5 PNdB due to treating the third flap; 0.5 PNdB due to blowing from the third flap; 6 PNdB at flyover and 4.5 PNdB in the critical sideline plane (30 deg elevation) due to installation of the ejector nozzle. The wind tunnel program showed a reduction of 2 PNdB in the sideline plane due to a forward speed of 43.8 m/s (85 kn). The best combination of noise reduction concepts reduced the sideline noise of the reference aircraft at constant field length by 4 PNdB.

Pennock, A. P.↗
DOE OSTI2013

Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes

Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydro-carbons A adsorbed on soot platelet models B. These systems, of environmental interest, would unavoidably have rather large sizes, thus prompting to explore in this paper the performances of relatively low-level computational methods and compare them with higher-level reference results. To this end, the interaction of three complexes between non-polar species, vinyl radical, ethyne, or ethene (A) with benzene (B) is studied, since these species, involved themselves in growth processes of polycyclic aromatic hydrocarbons (PAHs) and soot particles, are small enough to allow high-level reference calculations of the interaction energy ΔE{sub AB}. Counterpoise-corrected interaction energies ΔE{sub AB} are used at all stages. (1) Density Functional Theory (DFT) unconstrained optimizations of the A−B complexes are carried out, using the B3LYP-D, ωB97X-D, and M06-2X functionals, with six basis sets: 6-31G(d), 6-311 (2d,p), and 6-311++G(3df,3pd); aug-cc-pVDZ and aug-cc-pVTZ; N07T. (2) Then, unconstrained optimizations by Møller-Plesset second order Perturbation Theory (MP2), with each basis set, allow subsequent single point Coupled Cluster Singles Doubles and perturbative estimate of the Triples energy computations with the same basis sets [CCSD(T)//MP2]. (3) Based on an additivity assumption of (i) the estimated MP2 energy at the complete basis set limit [E{sub MP2/CBS}] and (ii) the higher-order correlation energy effects in passing from MP2 to CCSD(T) at the aug-cc-pVTZ basis set, ΔE{sub CC-MP}, a CCSD(T)/CBS estimate is obtained and taken as a computational energy reference. At DFT, variations in ΔE{sub AB} with basis set are not large for the title molecules, and the three functionals perform rather satisfactorily even with rather small basis sets [6-31G(d) and N07T], exhibiting deviation from the computational reference of less than 1 kcal mol{sup −1}. The zero-point vibrational energy corrected estimates Δ(E{sub AB}+ZPE), obtained with the three functionals and the 6-31G(d) and N07T basis sets, are compared with experimental D{sub 0} measures, when available. In particular, this comparison is finally extended to the naphthalene and coronene dimers and to three π−π associations of different PAHs (R, made by 10, 16, or 24 C atoms) and P (80 C atoms)

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Accurate small and wide angle x-ray scattering profiles from atomic models of proteins and nucleic acids

A new method is introduced to compute X-ray solution scattering profiles from atomic models of macromolecules. The three-dimensional version of the Reference Interaction Site Model (RISM) from liquid-state statistical mechanics is employed to compute the solvent distribution around the solute, including both water and ions. X-ray scattering profiles are computed from this distribution together with the solute geometry. We describe an efficient procedure for performing this calculation employing a Lebedev grid for the angular averaging. The intensity profiles (which involve no adjustable parameters) match experiment and molecular dynamics simulations up to wide angle for two proteins (lysozyme and myoglobin) in water, as well as the small-angle profiles for a dozen biomolecules taken from the BioIsis.net database. The RISM model is especially well-suited for studies of nucleic acids in salt solution. Use of fiber-diffraction models for the structure of duplex DNA in solution yields close agreement with the observed scattering profiles in both the small and wide angle scattering (SAXS and WAXS) regimes. In addition, computed profiles of anomalous SAXS signals (for Rb{sup +} and Sr{sup 2+}) emphasize the ionic contribution to scattering and are in reasonable agreement with experiment. In cases where an absolute calibration of the experimental data at q = 0 is available, one can extract a count of the excess number of waters and ions; computed values depend on the closure that is assumed in the solution of the Ornstein–Zernike equations, with results from the Kovalenko–Hirata closure being closest to experiment for the cases studied here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Dynamic QTL mapping for plant height in the hybrid population of Agropyron Gaertn.

Abstract Plant height (PH) plays a very important role for plant breeding and also serves as a model trait to dynamic development study. The dynamic quantitative trait locus (QTL) analysis for PH of Agropyron Gaertn. was carried out in a cross‐pollination (CP) hybrid population of A. Gaertn. based on the phenotypic data of PH at different developmental stages in four year‐sites and the constructed single‐nucleotide polymorphism (SNP) genetic map. The results showed that 69 QTL and nine major QTL were detected by unconditional QTL mapping. A total of 107 QTL and 13 major QTL were found using conditional QTL mapping. Forty‐seven QTL were detected by two methods. Two unconditional QTL, Qph2‐5 and Qph3‐4, were expressed as major and stable QTL for PH. Four major stable conditional QTL for PH, cQph4‐1 , cQph4‐8, cQph6‐2 and cQph6‐7 , were detected. Two conditional PH QTL, cQph3‐5 and cQPh3‐7 , were identified in four environments over multiple stages. The gene/QTL controlling PH was expressed in a certain spatiotemporal manner. These results could also provide a reference for genetic and breeding research of related plant.

Che, Yonghe↗