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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

FVCOM-plume – A Three-dimensional Lagrangian Outfall Plume Dilution and Transport Model for Dynamic Tidal Environments: Model Development

Although numerous steady-state effluent plume dilution models are in use, their application in tidal environments remains a challenge. Three-dimensional dynamic circulation models are also inadequate, often due to the lack of required resolution and simplifying assumptions. To overcome these limitations, we present FVCOM-plume—an outfall plume dilution and transport model that operates within the Finite Volume Coastal Ocean Model (FVCOM) framework. It provides simultaneous inclusion of near-field dilution and far-field plume transport processes. The near-field is based on UM3 model using Lagrangian Control Volume approach to compute buoyant plume trajectory and dilution from multiport diffusers. The far-field uses neutrally buoyant particles with point masses and the random walk method to solve unsteady advection-diffusion processes. A density kernel approach is used to compute concentrations at point locations and analyze far-field plume characteristics. The results demonstrate the ability of FVCOM-plume to simultaneously capture near-field and far-field effluent plume dynamics in tidal environments.

Plume Dilution Models↗
DOE OSTI2020

Improved Fast Randomized Iteration Approach to Full Configuration Interaction

In this work, we present three modifications to our recently introduced fast randomized iteration method for full configuration interaction (FCI-FRI) and investigate their effects on the method’s performance for Ne, H 2 O, and N 2 . The initiator approximation, originally developed for full configuration interaction quantum Monte Carlo, significantly reduces statistical error in FCI-FRI when few samples are used in compression operations, enabling its application to larger chemical systems. The semistochastic extension, which involves exactly preserving a fixed subset of elements in each compression, improves statistical efficiency in some cases but reduces it in others. We also developed a new approach to sampling excitations that yields consistent improvements in statistical efficiency and reductions in computational cost. We discuss possible strategies based on our findings for improving the performance of stochastic quantum chemistry methods more generally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Doppler-resolved kinetics of saturation recovery

Frequency modulated laser transient absorption has been used to monitor the ground state rotational energy transfer rates of CN radicals in a double-resonance, depletion recovery experiment. When a pulsed laser is used to burn a hole in the equilibrium ground state population of one rotational state without velocity selection, the population recovery rate is found to depend strongly on the Doppler detuning of a narrow-band probe laser. Similar effects should be apparent for any relaxation rate process that competes effectively with velocity randomization. Alternative methods of extracting thermal rate constants in the presence of these non-thermal conditions are evaluated. Total recovery rate constants, analogous to total removal rate constants in an experiment preparing a single initial rotational level, are in good agreement with quantum scattering calculations, but are slower than previously reported experiments and show qualitatively different rotational state dependence between Ar and He collision partners. As a result, quasi-classical trajectory studies confirm that the differing rotational state dependence is primarily a kinematic effect.

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

Evidence of Skewness and Sub-Gaussian Character in Temperature-Dependent Distributions of One Million Electronic Excitation Energies in PbS Quantum Dots

Obtaining statistical distributions by sampling a large number of conformations is vital for an accurate description of temperature-dependent properties of chemical systems. However, constructing distributions with 105??106 samples is computationally challenging because of the prohibitively high computational cost of performing rst-principles quantum-mechanical calculations. In this work, we present a new technique called the Eective Stochastic Potential Conguration Interaction Singles (ESP-CIS) method to obtain excitation energies. The ESP-CIS method uses random matrix theory for the construction of an eective stochastic representation of the Fock operator and combines it with linear-response theory. Here, we perform excitation calculations on PbS quantum dots (0.75-1.75 nm) at temperatures of 200-400 K. Results from a total of 15 million excitation energy calculations (1 million samples for each of the three dots at ve dierent temperatures) revealed the distributions to be sub-Gaussian in nature with negative skewness. The distributions progressively became red-shifted with increasing temperature. The study shows that random distortions in structure from the minimum-energy geometry of these quantum dots are more likely to lower the excitation energies.

Scher, Jeremy A.↗
DOE OSTI2012

Two Homologous Intermetallic Phases in the Na–Au–Zn System with Sodium Bound in Unusual Paired Sites within 1D Tunnels

We report the Na-Au-Zn system contains the two intermetallic phases Na 0.97(4) Au 2 Zn 4 (I) and Na 0.72(4) Au 2 Zn 2 (II) that are commensurately and incommensurately modulated derivatives of K 0.37 Cd 2 , respectively. Compound I crystallizes in tetragonal space group P 4 /mbm (No. 127), a = 7.986(1) Å, c = 7.971(1) Å, Z = 4, as a 1 × 1 × 3 superstructure derivative of K 0.37 Cd 2 (I 4 /mcm). Compound II is a weakly incommensurate derivative of K 0.37 Cd 2 with a modulation vector q = 0.189(1) along c. Its structure was solved in superspace group P4 /mbm(00g)00ss, a = 7.8799(6) Å, c = 2.7326(4) Å, Z = 2, as well as its average structure in P4/mbm with the same lattice parameters.. The Au-Zn networks in both consist of layers of gold or zinc squares that are condensed antiprismatically along c ([Au 4/2 Zn 4 Zn 4 Au 4/2 ] for I and [Au 4/2 Zn 4 Au 4/2 ] for II) to define fairly uniform tunnels. The long-range cation dispositions in the tunnels are all clearly and rationally defined by electron density (Fourier) mapping. These show only close, somewhat diffuse, pairs of opposed, ≤50% occupied Na sites that are centered on (I)(shown) or between (II) the gold squares. Tight-binding electronic structure calculations via linear muffin-tin-orbital (LMTO) methods, assuming random occupancy of ≤ ~100% of nonpaired Na sites, again show that the major Hamilton bonding populations in both compounds arise from the polar heteroatomic Au-Zn interactions. Clear Na-Au (and lesser Na-Zn) bonding is also evident in the COHP functions. These two compounds are the only stable ternary phases in the (Cs,Rb,K,Na)-Au-Zn systems, emphasizing the special bonding and packing requirements in these sodium structures

36 MATERIALS SCIENCE↗
DOE OSTI2018

Machine-Learning Prediction of CO Adsorption in Thiolated, Ag-Alloyed Au Nanoclusters

Here we propose a machine-learning model, based on the random-forest method, to predict CO adsorption in thiolate protected nanoclusters. Two phases of feature selection and training, based initially on the Au 25 nanocluster, are utilized in our model. One advantage to a machine-learning approach is that correlations in defined features disentangle relationships among the various structural parameters. For example, in Au 25 , we find that features based on the distribution of Ag atoms relative to the CO adsorption site are the most important in predicting adsorption energies. Our machine-learning model is easily extended to other Au-based nanoclusters, and we demonstrate predictions about CO adsorption on Ag-alloyed Au 36 and Au 133 nanoclusters.

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

Machine Learning of Key Variables Impacting Extreme Precipitation in Various Regions of the Contiguous United States

Abstract Amplification in extreme precipitation intensity and frequency can cause severe flooding and impose significant social and economic consequences. Variations in extreme precipitation intensity, frequencies, and return periods can be attributed to many physical variables across spatial and temporal scales. Here we employ ensemble machine learning (ML) methods, namely random forest (RF), eXtreme Gradient Boosting (XGB), and artificial neural networks (ANN), to explore key contributing variables to monthly extreme precipitation intensity and frequency in six regions over the United States. We further establish emulators for return periods. Results show that the ML models for intensity perform better in regions with obvious seasonality (i.e., Northern Great Plains, Southern Great Plains, and West Coast) than the other three regions (Northeast, Southwest, and Rocky Mountains), while for frequency the models perform well for most regions. The Shapley additive explanation is used to help explain the relationships between extreme precipitation characteristics and identify top variables for RF and XGB. We find that latent heat flux, relative humidity, soil moisture, and large‐scale subsidence are key common variables across the regions for both monthly intensity and frequency, and their compound effects are non‐negligible. The developed ML models capture the probability and return period of extreme precipitation well for all regions and may be used for decision making (e.g., infrastructure planning and design).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Barium stars as tracers of s -process nucleosynthesis in AGB stars

Barium (Ba) stars help to verify asymptotic giant branch (AGB) star nucleosynthesis models since they experienced pollution from an AGB binary companion and thus their spectra carry the signatures of the slow neutron capture process (s process). For a large number (180) of Ba stars, we searched for AGB stellar models that match the observed abundance patterns. We aim to uncover any systematic deviations of the sample abundances from the predictions of the nucleosynthesis models. We employed three machine learning algorithms as classifiers: a Random Forest method, developed for this work, and the two classifiers used in our previous study. Compared to that work, we also expanded our observational sample with 11 Ba stars available in the supersolar metallicity range. We studied the statistical behaviour of the different s-process elements in the observational sample to investigate if the AGB models systematically under- or overpredict the abundances observed in the Ba stars and show the results in the form of violin plots of the residuals between spectroscopic abundances and model predictions. We inspected the correlations between the observed [Fe/H], the s-process elemental abundances, and the residuals. We employed the [Zr/Fe] and [Nb/Fe] abundances as a thermometer to constrain the operational temperature that rules the production of these elements in the sample stars, assuming a steady-state s process. We also investigated the mass distribution of the identified polluter AGB stars and the behaviour of the δ parameter, which describes the fraction of accreted AGB material relative to the Ba star envelope. We find a significant trend in the residuals that implies an underproduction of the elements just after the first s-process peak (Nb, Mo, and Ru) in the models relative to the observations. This may originate from a neutron-capture process (e.g. the intermediate neutron-capture process, i process) not yet included in the AGB models of metallicity from solar to roughly 1/5 solar, corresponding to the range of the Ba stars. Correlations are found between the residuals of these peculiar elements, suggesting a common origin for the deviations from the models. In addition, there is a weak metallicity dependence of the residuals of these elements. The s-process temperatures derived with the [Zr/Fe] – [Nb/Fe] thermometer have an unrealistic value for the majority of our stars. The most likely explanation is that at least a fraction of these elements are not produced in a steady-state s process, and instead may be due to processes not included in the AGB models. The mass distribution of the identified models confirms that our sample of Ba stars was polluted by low-mass AGB stars (< 4 M ⊙ ). Most of the matching AGB models require low accreted mass, but a few systems with high accreted mass are needed to explain the observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Predicting for thermodynamic instabilities in water/oil/surfactant microemulsions: A mesoscopic modelling approach

The thermodynamics and structural properties of flexible and rigid nonionic water/oil/surfactant microemulsions have been investigated using a two level-cut Gaussian random field method based on the Helfrich formalism. Ternary stability diagrams and scattering spectra have been calculated for different surfactant rigidities and spontaneous curvatures. A more important contribution of the Gaussian elastic constants compared to the bending one is observed on the ternary stability diagrams. Furthermore, influence of the spontaneous curvature of the surfactant points out a displacement of the instability domains which corresponds to the difference between the spontaneous and effective curvatures. We enlighten that a continuous transition from a connected water in oil droplets to a frustrated locally lamellar (oil in water in oil droplets) microstructure is found to occur when increasing the temperature for an oil-rich microemulsion. This continuous transition translated in a shift in the scattering functions, points out that the phase inversion phenomenon occurs by a coalescence of the water droplets.

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

SU-E-T-331: To Evaluate Planning Quality of SBRT with Multiple Lung Metastases Generated with Pinnacle and Tomotherapy

Purpose: To evaluate planning quality of SBRT with multiple lung metastases generated with Pinnacle and Tomotherapy Methods: Nine randomly selected patients diagnosed with non small-cell lung cancer with multiple lesions were planned with Pinnacle (version 9.2) and Tomotherapy (version 4.2). Coplanar and non-coplanar plans were generated on Pinnacle. A total dose of 60 Gy was prescribed to 95% of PTV in 3 fractions. Single isocenter was used. Nine static beams were used for Pinnacle plans. Planning outcomes such as minimum and mean dose, V{sub 9} {sub 5}, D{sub 9} {sub 5} (95% of target volume receives prescription dose), D{sub 5}, and D{sub 1} to PTV, maximum dose to heart, esophagus, cord, trachea, brachial plexus, rib, chest wall, and liver, mean dose to liver, total lung, right and left lung, volume of chest wall receives 30 Gy, volume of lungs receives 5 Gy and 20Gy, conformity index (CI = PIV / PTV) and heterogeneity index (HI = D{sub 5} / D{sub 9} {sub 5}) were reported for evaluation. Results: The mean volume of PTV was 37.77 ± 23.4 cm3. D{sub 9} {sub 5} of PTV with Tomo, coplanar, non-coplanar was 60.2 ± 0.3 Gy, 58.6 ± 1.2 Gy, and 59.1 ± 0.7 Gy, respectively. Mean dose to PTV was lower for Tomo (p < 0.0001), so were D{sub 5} (p < 0.0001) and D{sub 1} (p = 0.001). CI was better with Tomo (p < 0.0001), so was HI (p < 0.0001). Maximum dose to other critical organs were also lower exclusively with Tomo plans. Treatment time was recorded only for Tomo plans (73.0 ± 20.6 min). Conclusion: With 51 beam angles, Tomo plans could generally achieve better tumor coverage while sparing more critical structures for multiple lung lesions study. Non-coplanar also has better tumor coverage with lower dose to critical organs such as lungs, liver, chest wall and cord compare to coplanar plans.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

SU-E-T-106: An Institutional Review of Using Commercially Available Software to Evaluate Treatment Plan Quality for Various Treatment Sites and Beam Deliveries

Purpose: Use Sun Nuclear Quality Reports™ with PlanIQ™ to evaluate different treatment delivery techniques for various treatment sites. Methods: Fifteen random patients with different treatment sites were evaluated. These include the Head/Neck, prostate, pelvis, lung, esophagus, axilla, bladder and abdomen. Initially, these sites were planned on the Pinnacle {sup 3} V9.6 treatment planning system and utilized nine 6MV step-n-shoot IMRT fields. The RT plan, dose and structure sets were sent to Quality Reports™ where a DVH was recreated and the plans were compared to a unique Plan Algorithm for each treatment site. Each algorithm has its own plan quality metrics and objectives, which include the PTV coverage, PTV maximum dose, the prescription dose outside the target, doses to the critical structures, and the global maximum dose and its location. Each plan was scored base on meeting each objective. Plans may have been reoptimized and reevaluated with Quality Reports™ based on the initial score. PlanIQ™ was used to evaluate if any objective not met was achievable or difficult to obtain. A second plan using VMAT delivery was created for each patient and scored with Quality Reports™. Results: There were a wide range of scores for the different treatment sites with some scoring better for IMRT plans and some better for the VMAT deliveries. The variation in the scores could be attributed to the treatment site, location, and shape of the target. Most deliveries were chosen for the VMAT due to the short treatment times and quick patient throughput with acceptable plan scores. Conclusion: The tools are provided for both physician and dosimetrist to objectively evaluate the use of VMAT delivery versus the step-n-shoot IMRT delivery for various sites. PlanIQ validates if objectives can be met. For the physicist, a concise pass/fail report is created for plan evaluation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

SU-E-T-334: Dosimetric Impacts of Organ at Risk (OAR) Contour Errors in Prostate Volumetric Modulated Arc Therapy (VMAT) Planning: A Sensitivity Study

Purpose: To investigate the dosimetric impacts of OAR contour errors in prostate VMAT planning with a sensitivity analysis method. Methods: Ten randomly selected prostate VMAT patients were used to simulate OAR contour error in rectum and bladder. For each OAR 12 even spaced contour control points were selected in every three slices. For each simulation, only one of the control points was simulated to move inwards or outwards by up to 6 voxels and coordinates of adjacent voxels to that moving control point were moved accordingly with a 3D-spline smooth function. An in-house software was used to predict OARs dosimetric endpoints based on geometric relationship between PTV and OAR. In this study, the V75, V70, V65, V60 of rectum and V80, V75, V70, V65 of bladder with and without perturbed contours were calculated and compared. Results: The percentage of OAR dose volume difference around the reference OAR contours were plotted as iso-error lines overlaid on CT images. The significant difference was shown in OAR contours adjacent to the PTV where high dose gradient exists. When one of the 12 points adjacent to the PTV moved up to 6 voxels, maximum errors of 1.99%, 2.46%, 2.89%, and 3.19% were found in V75, V70, V65, and V60 of the rectum, and 1.59%, 1.67%, 1.87%, and 1.90% were found in V80, V75, V70, and V65 of the bladder, respectively. Conclusion: We can quantify the dosimetric impact of OAR contouring error by evaluating the percentage of OAR dose volume changes in prostate VMAT planning. For the adaptive radiation therapy, the iso-error lines can provide the planner a guideline that which portion of contour needed to be checked carefully because dosimetric sensitivity of contour errors are different for different part of contours.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-F-T-55: Reproducibility of Interstitial HDR Brachytherapy Plans

Purpose: Treating gynecological cancers with interstitial high-dose-rate (HDR) brachytherapy requires precise reconstruction of catheter positions to obtain accurate dosimetric plans. In this study, we investigated the degree of reproducibility of dosimetric plans for Syed HDR brachytherapy. Methods: We randomly selected five patients having cervix-vaginal cancer who were recently treated in our clinic with interstitial HDR brachytherapy with a prescription dose of 25–30 Gy in five fractions. Interstitial needles/catheters were placed under fluoroscopic guidance and intra-operative 3T MRI scan was performed to confirm the desired catheter placement for adequate target volume coverage. A CT scan was performed and fused with the MRI for delineating high-risk CTV (HR-CTV), intermediate-risk CTV (IR-CTV) and OARs. HDR treatment plans were generated using Oncentra planning software. A single plan was used for all five fractions of treatment for each patient. For this study, we took the original clinical plan and removed all the reconstructed catheters from the plan keeping the original contours unchanged. Then, we manually reconstructed all the catheters and entered the same dwell time from the first original clinical plan. The dosimetric parameters studied were: D90 for HR-CTV and IR-CV, and D2cc for bladder, rectum, sigmoid and bowel. Results: The mean of absolute differences in dosimetric coverage (D90) were (range): 1.3% (1.0–2.0%) and 2.0% (0.9–3.6%) for HR-CTV and IR-CTV, respectively. In case of OARs, the mean of absolute variations in D2cc were (range): 4.7% (0.7–8.9%) for bladder, 1.60% (0.3–3.2%) for rectum, 1.6% (0–3.9%) for sigmoid, and 1.8% (0–5.1%) for bowel. Conclusion: Overall, the reproducibility of interstitial HDR plans was within clinically acceptable limit. Observed maximum variation in D2cc for bladder. If number of catchers and dwell points were relatively low or any one catheter was heavily loaded, then reproducibility of the plan was more sensitive to the accuracy of catheter reconstruction.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-F-T-414: Mathematical Formulation of Gantry Starting Angle for Right Medial Tangential Arc in Left Intact Partial Breast Irradiation Using Volumetric Modulated Arc Therapy (VMAT)

Purpose: To choose appropriate gantry starting angle for partial left breast irradiation using volumetric modulated arc therapy (VMAT). Methods: A random patient of left breast carcinoma was selected for this study. The slice which was selected for this mathematical formulation was having maximum breast thickness and maximum medial and lateral tangential distance. After this appropriate isocenter was chosen on that CT slice. The distances between various points were measured by the measuring tool in Monaco 5.00.04. Using the various trigonometric equations, a final equation was derived which shows the relationship between Gantry start angle, isocenter Location and tissue thickness. Results: The final equation for gantry start for right medial tangential arc is given asStarting angle = 270°+tan^(−1)(sin(θ)/(x-1/x-2 +cosθ))The above equation was tested for 10 cases and it was found to be appropriate for all the cases. Conclusion: Gantry starting angle for partial arc irradiation depends upon Breast thickness, Distance between Medial and lateral tangent and isocenter location.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

MO-FG-CAMPUS-JeP3-01: A Statistical Model for Analyzing the Rotational Error of Single Iso-Center Technique

Purpose: To develop a generalized statistical model that incorporates the treatment uncertainty from the rotational error of single iso-center technique, and calculate the additional PTV (planning target volume) margin required to compensate for this error. Methods: The random vectors for setup and additional rotation errors in the three-dimensional (3D) patient coordinate system were assumed to follow the 3D independent normal distribution with zero mean, and standard deviations σx, σy, σz, for setup error and a uniform σR for rotational error. Both random vectors were summed, normalized and transformed to the spherical coordinates to derive the chi distribution with 3 degrees of freedom for the radical distance ρ. PTV margin was determined using the critical value of this distribution for 0.05 significant level so that 95% of the time the treatment target would be covered by ρ. The additional PTV margin required to compensate for the rotational error was calculated as a function of σx, σy, σz and σR. Results: The effect of the rotational error is more pronounced for treatments that requires high accuracy/precision like stereotactic radiosurgery (SRS) or stereotactic body radiotherapy (SBRT). With a uniform 2mm PTV margin (or σx =σy=σz=0.7mm), a σR=0.32mm will decrease the PTV coverage from 95% to 90% of the time, or an additional 0.2mm PTV margin is needed to prevent this loss of coverage. If we choose 0.2 mm as the threshold, any σR>0.3mm will lead to an additional PTV margin that cannot be ignored, and the maximal σR that can be ignored is 0.0064 rad (or 0.37°) for iso-to-target distance=5cm, or 0.0032 rad (or 0.18°) for iso-to-target distance=10cm. Conclusions: The rotational error cannot be ignored for high-accuracy/-precision treatments like SRS/SBRT, particularly when the distance between the iso-center and target is large.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Computationally Efficient Decompositions of Oblique Projection Matrices

Oblique projection matrices arise in problems in weighted least squares, signal processing, and optimization. While these matrices can be potentially very large, their low-rank structure can be exploited for efficient computation. Here, we propose fast and scalable algorithms for computing their eigendecomposition and singular value decomposition (SVD). Numerical experiments that compare our proposed approaches to existing methods, including randomized SVD, are presented. In addition, we test their accuracy on linear systems from equality constrained optimization problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Designing Size Consistent Statistics for Accurate Anomaly Detection in Dynamic Networks

An important task in network analysis is the detection of anomalous events in a network time series. These events could merely be times of interest in the network timeline or they could be examples of malicious activity or network malfunction. Hypothesis testing using network statistics to summarize the behavior of the network provides a robust framework for the anomaly detection decision process. Unfortunately, choosing network statistics that are dependent on confounding factors like the total number of nodes or edges can lead to incorrect conclusions (e.g., false positives and false negatives). In this article, we describe the challenges that face anomaly detection in dynamic network streams regarding confounding factors. We also provide two solutions to avoiding error due to confounding factors: the first is a randomization testing method that controls for confounding factors, and the second is a set of size-consistent network statistics that avoid confounding due to the most common factors, edge count and node count.

97 MATHEMATICS AND COMPUTING↗