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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Morse-Smale Analysis of Ion Diffusion in Ab Initio Battery Materials Simulations

Ab initio molecular dynamics (AIMD) simulations are increasingly useful in modeling, optimizing and synthesizing materials in energy sciences. In solving Schrödinger’s equation, they generate the electronic structure of the simulated atoms as a scalar field. However, methods for analyzing these volume data are not yet common in molecular visualization. The Morse-Smale complex is a proven, versatile tool for topological analysis of scalar fields. In this paper, we apply the discrete Morse-Smale complex to analysis of first-principles battery materials simulations. We consider a carbon nanosphere structure used in battery materials research, and employ Morse-Smale decomposition to determine the possible lithium ion diffusion paths within that structure. Our approach is novel in that it uses the wavefunction itself as opposed distance fields, and that we analyze the 1-skeleton of the Morse-Smale complex to reconstruct our diffusion paths. Furthermore, it is the first application where specific motifs in the graph structure of the complete 1-skeleton define features, namely carbon rings with specific valence. We compare our analysis of DFT data with that of a distance field approximation, and discuss implications on larger classical molecular dynamics simulations.

25 ENERGY STORAGE↗
DOE OSTI2026

A call to standardize metrics for monitoring baleen whales near marine construction activities

Effective monitoring is necessary to protect marine mammal species during the construction of offshore infrastructure. The tools for detecting or monitoring marine mammals span traditional (e.g., visual observers, optical cameras), to newer (e.g., passive acoustic monitoring, infrared cameras, tags), and emerging (e.g., satellite imagery, environmental DNA, dimethyl sulfide concentration) technologies. Some are better suited for use during offshore development; however, peer-reviewed literature does not typically evaluate and report on the performance of these various technologies. We define a minimum set of metrics related to efficacy (i.e., confusion matrix, precision and recall, probability of missed mitigation), detection range (i.e., maximum and reliable detection range, spatial resolution), and data delivery (i.e., detection latency, system reliability, temporal resolution) that we recommend are needed to assess the utility of monitoring technologies for this purpose. Following a literature review of relevant studies, we highlight which publications reported these metrics and used multiple technologies to compare relative performance. We also emphasize the benefits of multi-modal approaches and recommend performance assessments through modeling or large-scale collaborative field testing. These metrics will standardize data collection, reporting, and analysis; promote consistent and comparable results; and foster collaboration among developers, regulatory agencies, and scientists. This may lead to the co-development of technology that achieves multiple goals, has greater application, and can answer research questions while collecting data to fulfill permitting requirements. These metrics may also inform decisions on what systems regulatory agencies might consider using and reduce monitoring costs, which is critical to support the marine sector's rapid growth alongside marine mammal conservation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2015

STAR CLUSTER PROPERTIES IN TWO LEGUS GALAXIES COMPUTED WITH STOCHASTIC STELLAR POPULATION SYNTHESIS MODELS

We investigate a novel Bayesian analysis method, based on the Stochastically Lighting Up Galaxies (slug) code, to derive the masses, ages, and extinctions of star clusters from integrated light photometry. Unlike many analysis methods, slug correctly accounts for incomplete initial mass function (IMF) sampling, and returns full posterior probability distributions rather than simply probability maxima. We apply our technique to 621 visually confirmed clusters in two nearby galaxies, NGC 628 and NGC 7793, that are part of the Legacy Extragalactic UV Survey (LEGUS). LEGUS provides Hubble Space Telescope photometry in the NUV, U, B, V, and I bands. We analyze the sensitivity of the derived cluster properties to choices of prior probability distribution, evolutionary tracks, IMF, metallicity, treatment of nebular emission, and extinction curve. We find that slug's results for individual clusters are insensitive to most of these choices, but that the posterior probability distributions we derive are often quite broad, and sometimes multi-peaked and quite sensitive to the choice of priors. In contrast, the properties of the cluster population as a whole are relatively robust against all of these choices. We also compare our results from slug to those derived with a conventional non-stochastic fitting code, Yggdrasil. We show that slug's stochastic models are generally a better fit to the observations than the deterministic ones used by Yggdrasil. However, the overall properties of the cluster populations recovered by both codes are qualitatively similar.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Objective assessment in digital images of skin erythema caused by radiotherapy

Purpose: Skin toxicity caused by radiotherapy has been visually classified into discrete grades. The present study proposes an objective and continuous assessment method of skin erythema in digital images taken under arbitrary lighting conditions, which is the case for most clinical environments. The purpose of this paper is to show the feasibility of the proposed method. Methods: Clinical data were gathered from six patients who received carbon beam therapy for lung cancer. Skin condition was recorded using an ordinary compact digital camera under unfixed lighting conditions; a laser Doppler flowmeter was used to measure blood flow in the skin. The photos and measurements were taken at 3 h, 30, and 90 days after irradiation. Images were decomposed into hemoglobin and melanin colors using independent component analysis. Pixel values in hemoglobin color images were compared with skin dose and skin blood flow. The uncertainty of the practical photographic method was also studied in nonclinical experiments. Results: The clinical data showed good linearity between skin dose, skin blood flow, and pixel value in the hemoglobin color images; their correlation coefficients were larger than 0.7. It was deduced from the nonclinical that the uncertainty due to the proposed method with photography was 15%; such an uncertainty was not critical for assessment of skin erythema in practical use. Conclusions: Feasibility of the proposed method for assessment of skin erythema using digital images was demonstrated. The numerical relationship obtained helped to predict skin erythema by artificial processing of skin images. Although the proposed method using photographs taken under unfixed lighting conditions increased the uncertainty of skin information in the images, it was shown to be powerful for the assessment of skin conditions because of its flexibility and adaptability.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Low Risk of Development of a Regional Recurrence After an Unsuccessful Repeat Sentinel Lymph Node Biopsy in Patients with Ipsilateral Breast Tumor Recurrence

Background: Unlike sentinel lymph node biopsy (SLNB) in the primary setting, the repeat SLNB (rSLNB) in patients with ipsilateral breast tumor recurrence (IBTR) is challenging, because it is difficult to visualize and/or harvest a sentinel lymph node in every patient. Regional treatments options and safety in terms of regional disease control after such an unsuccessful rSLNB remain unclear. This study assesses factors associated with the performance of axillary lymph node dissection (ALND) after unsuccessful rSLNB and evaluates the occurrence of regional recurrences. Methods: Data were obtained from the Sentinel Node and Recurrent Breast Cancer (SNARB) study. In 239 patients, the rSLNB was unsuccessful, of whom 60 patients underwent ipsilateral ALND. Results: A shorter time interval between primary treatment and IBTR, and a primary negative SLNB were significantly associated with a higher probability to be treated with ALND after unsuccessful rSLNB (P < 0.001). The 5-year regional-recurrence rate was 0.0% in the ALND group compared with 3.7% in the group treated without ALND (P = 0.113). Of the 179 patients treated without ALND, after a median follow-up of 5.1 years (range 0.3–13.2), 7 (3.9%) developed a regional recurrence as first event after unsuccessful rSLNB. None of the seven recurrences occurred in the ipsilateral axilla. Univariable analysis showed no factors associated with regional recurrence as first event after unsuccessful rSLNB (P > 0.05). Conclusions: The present study demonstrates that the risk of regional recurrence in patients with an IBTR and an unsuccessful rSLNB is negligible, irrespective of the use of ALND. This suggests that there is no need for additional treatment of the axilla after an unsuccessful rSLNB.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Evaluating the Chemical Resistance of Salt-stone Disposal Unit (SDU) Concrete and Polymeric Coatings - 18494

Salt-stone Disposal Units (SDUs) are multi-million liter concrete structures that are used at the Savannah River Site (SRS) for the permanent disposal of low-activity salt solution incorporated in a cementitious grout matrix, termed salt-stone. The major chemical constituents of the salt solution include sodium, aluminum, nitrate, nitrite, hydroxide, carbonate, and sulfate. The potential exists for the SDU interior to be chronically exposed to these corrosive constituents resulting in deleterious reactions and physical damage. Sulfate attack is an example of such an interaction whereby aqueous sulfates may penetrate the concrete, and react with hydration products in the cured concrete to form expansive phases that can cause excessive strains and cracking. Recently constructed SDUs have utilized sulfate-resistant Type V cement and polymeric coatings to minimize the potential impacts of SDU concrete exposure to the highly caustic (pH > 13) salt solution. Not only must the concrete and coatings exhibit high resistance to the caustic salt solution but they are also subjected to above ambient temperatures due to the exothermic nature of the grout hydration reaction. As such, both the SDU concrete and the coatings need to be tested with respect to stability in the aforementioned chemical and thermal environments. Two primary investigations were considered in this work. The first was to evaluate the resistance of two previously used epoxy coatings (Hempel Versiline TL-45 S Novolac and EC-66 elastomeric epoxies) to chemical attack from a simulated salt solution. In addition, a third coating was included in the study, a poly-urea coating (Sherwin Williams Envirolastic AR425) that may be considered as an alternative to the epoxy coatings on future SDUs. Each coating was applied to concrete cylinders (actual SDU 6 test cores) and subsequently exposed to salt-stone, or full and half strength caustic salt solution; 50% dilution was considered since salt-stone processing involves addition of flush water to the SDUs, which is expected to dilute any residual salt solution or bleed water in the SDU. Exposure testing was conducted at 68 deg. C for 1,000 hours followed by ambient exposure to provide a full exposure time of approximately 90 days. It is important to note that evaluation criteria for the coated materials were only visual in nature. Other than coating discoloration, which was limited to the surfaces, no other visual indications of reactivity between the three coatings and any of the exposure mediums were observed. Cross-sectioned samples indicated no through-thickness coating penetration or reaction, and showed no signs of delamination. The second investigation was also performed to determine if SDU concrete without a polymeric barrier would resist ingress and reaction with salt solution at the elevated temperature. Again, only slight discoloration of the concrete surfaces was observed after the 90-day exposure test irrespective of the salt solution concentration. A requirement of structural concrete in the SDUs is that it possesses a minimum compressive strength of 42 MPa (6,000 psi). The average compressive strength of samples exposed to the full-strength salt solution was recorded at 68 MPa compared to 66 MPa for the unexposed samples thus indicating that the exposure conditions considered in this study were not detrimental to the concrete strength. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Direct numerical simulation of supercritical oxy-methane mixing layers with CO 2 substituted counterparts

Direct numerical simulations (DNS) of temporally developing, three dimensional, CH 4 /CO 2 , CH 4 /O 2 and CO 2 /O 2 mixing layers, are conducted at a supercritical pressure of 300 atm. To effectively model the supercritical regime, the employed formulation includes the compressible form of the governing equations, the cubic Peng-Robinson equation of state and a generalized formulation for heat and mass flux vectors derived from non-equilibrium thermodynamics and fluctuation theory. A linear inviscid stability analysis is also performed for each case, to determine its most unstable wavelength. Flow visualizations reveal the presence of high density gradient magnitude regions for all three mixing layers, with conditional averages indicating increased presence of heavier fluid species within these regions. No significant departures are observed from perfect gas behavior, with compressibility factors very close to unity for all three mixing cases. Applicability of presumed probability density function methods (PDF) is examined for the three supercritical mixing layers. An a priori analysis is also conducted to investigate various simplifying assumptions employed in modeling various subgrid scale (SGS) flux models. Two additional terms are identified in the large eddy simulations (LES) equations, the gradient of SGS contribution of pressure in the momentum equation and the gradient of SGS contribution of heat flux in energy equation, whose magnitudes are similar and comparable with their respective resolved terms. The performance of the scale similarity model to represent these additional terms is investigated. Lastly, the performance of Smagorinsky, gradient and scale similarity models are also investigated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Determination of elemental impurities in plastic calibration standards using laser induced breakdown spectroscopy

Dual-energy computed tomography (CT) scanning is a rapidly emerging imaging technique employed in nondestructive evaluation of various materials. CT has been used for characterizing rocks and visualizing multiphase flow through rocks for over 25 years. The most common technique for dual-energy CT scanning relies on homogeneous calibration standards to produce the most accurate decoupled data. However, the use of calibration standards with impurities increases the probability of error in the reconstructed data and results in poor rock characterization. Laser-induced breakdown spectroscopy was used to determine impurity concentration in a set of commercially purchased calibration standards used in dual-energy scanning for material identification with coal samples. Two calibration models were developed by using univariate calibration with the internal ratio method and multiple linear regression. Seven elements (Al, Fe, Mg, Na, Ni, Sr, and Ti) were examined in five different samples containing varying amounts of each ion to compare calibration from univariate data analysis and from multivariate data analysis. The contaminant concentrations were also measured by a commercially available inductively coupled plasma optical emission spectroscopy instrument, and the data were used as a reference in developing calibration curves for a modified version of the single linear regression model and the multiple linear regression model.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Stroboscopic ultrafast imaging using RF strip-lines in a commercial transmission electron microscope

The development of ultrafast electron microscopy (UEM), specifically stroboscopic imaging, has brought the study of structural dynamics to a new level by overcoming the spatial limitations of ultrafast spectroscopy and the temporal restrictions of traditional TEM simultaneously. Combining the concepts governing both techniques has enabled direct visualization of dynamics with spatiotemporal resolutions in the picosecond-nanometer regime. Here, in this study, we push the limits of imaging using a pulsed electron beam via RF induced transverse deflection based on the newly developed 200 keV frequency-tunable strip-line pulser. We demonstrate 0.2 nm spatial resolution at high magnifications and elucidation of Lorentz imaging using the phase-microscopy method. We also present beam coherence measurements and expand our study using the breathing modes of a silicon interdigitated comb under RF excitation which achieves improved temporal synchronization between the electron pulse-train and electric field. A new RF holder has also been developed with impedance matching to the RF signal to minimize transmission power loss to samples and its performance is compared with a conventional sample holder.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

A Balanced Approach to Molded Case Circuit Breaker Maintenance

Abstract – NFPA 70E mandates that "overcurrent devices shall be maintained in accordance with the manufacturer's instructions or industry consensus standards". At our laboratory this mandate is law, because 10 CFR 851 requires adherence to NFPA 70 and 70E. This begs the question, exactly what are those manufacturer's instructions, and what do the industry consensus standards require? In particular with Molded Case Circuit Breakers (MCCB's), how does one meet these requirements and still apply a balanced approach in a maintenance program when the facilities range from brand new construction to over fifty years old, and where circuit breakers exist that have been made by virtually every major manufacturer? This paper examines the instructions given by the various manufacturers, and examines the standards that exist, along with major guides and white paper recommendations. Both the consistencies and the inconsistencies are examined, recommendations are compared, and a general consensus of recommendations emerges. The various maintenance particulars are examined, from cycling of breakers and thermography to inverse thermal and instantaneous primary injection trip testing. The results of an FMEA (Failure Modes and Effects Analysis) was conducted at our facility; the results of that FMEA and the recommendations of that FMEA for maintenance of MCCB’s are presented. In this paper, we have examined the recommendations of manufacturers, standards, and guides that provide the guidelines for maintenance of molded case circuit breakers. Although many conflicts exist, a consensus of nearly universal recommendations emerges. A balanced approach to maintenance that provides the maximum safety benefit within the bounds of economic feasibility can be developed. We provide a condensation of the existing literature with references, a visual summary of that literature and propose a recommended maintenance approach.

42 ENGINEERING↗
DOE OSTI2015

Viable chemical approach for patterning nanoscale magnetoresistive random access memory

A reactive ion etching process with alternating Cl{sub 2} and H{sub 2} exposures has been shown to chemically etch CoFe film that is an integral component in magnetoresistive random access memory (MRAM). Starting with systematic thermodynamic calculations assessing various chemistries and reaction pathways leading to the highest possible vapor pressure of the etch products reactions, the potential chemical combinations were verified by etch rate investigation and surface chemistry analysis in plasma treated CoFe films. An ∼20% enhancement in etch rate was observed with the alternating use of Cl{sub 2} and H{sub 2} plasmas, in comparison with the use of only Cl{sub 2} plasma. This chemical combination was effective in removing metal chloride layers, thus maintaining the desired magnetic properties of the CoFe films. Scanning electron microscopy equipped with energy-dispersive x-ray spectroscopy showed visually and spectroscopically that the metal chloride layers generated by Cl{sub 2} plasma were eliminated with H{sub 2} plasma to yield a clean etch profile. This work suggests that the selected chemistries can be used to etch magnetic metal alloys with a smooth etch profile and this general strategy can be applied to design chemically based etch processes to enable the fabrication of highly integrated nanoscale MRAM devices.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Performance-Portable Particle Advection with VTK-m

Particle advection is the fundamental kernel behind most vector field visualization methods. Yet, the efficient parallel computation of large amounts of particle traces remains challenging. This is exacerbated by the variety of hardware trends in today's HPC arena, including increasing core counts in classical CPUs, many-core designs such as the Intel Xeon Phi, and massively parallel GPUs. The dedicated optimization of a particle advection kernel for each individual target architecture is both time-consuming and error prone. In this paper, we propose a performance-portable algorithm for particle advection. Our algorithm is based on the recently introduced VTK-m system and chiefly relies on its device adapter abstraction. We demonstrate the general portability of our implementation across a wide variety of hardware. Finally, our evaluation shows that our hardware-agnostic algorithm has comparable performance to hardware-specific algorithms.

Pugmire, Dave↗
DOE OSTI2014

TH-C-17A-03: Dynamic Visualization and Dosimetry of IMRT and VMAT Treatment Plans by Video-Rate Imaging of Cherenkov Radiation in Pure Water

Purpose: A novel optical dosimetry technique for the QA and verification of intensity-modulated radiation therapy (IMRT) and volumetric-modulated arc therapy (VMAT) radiotherapy plans was investigated for the first time by capturing images of the induced Cherenkov radiation in water. Methods: An intensified CCD camera (ICCD) was used to acquire a two-dimensional (2D) projection image of the Cherenkov radiation induced by IMRT and VMAT plans, based on the Task Group 119 C-Shape geometry. Plans were generated using the Varian Eclipse treatment planning system (TPS) and delivered using 6 MV x-rays from a Varian TrueBeam Linear Accelerator (Linac) incident on a water tank. The ICCD acquisition was gated to the Linac, operated for single pulse imaging, and binned to a resolution of 512×512 pixels. The resulting videos were analyzed temporally for regions of interest (ROI) covering the planning target volume (PTV) and organ at risk (OAR) and summed to obtain an overall light distribution, which was compared to the expected dose distribution from the TPS using a gammaindex analysis. Results: The chosen camera settings resulted in data at 23.5 frames per second. Temporal intensity plots of the PTV and OAR ROIs confirmed the preferential delivery of dose to the PTV versus the OAR, and the gamma analysis yielded 95.2% and 95.6% agreement between the light distribution and expected TPS dose distribution based upon a 3% / 3 mm dose difference and distance-to-agreement criterion for the IMRT and VMAT plans respectively. Conclusion: The results from this initial study demonstrate the first documented use of Cherenkov radiation for optical dosimetry of dynamic IMRT and VMAT treatment plans. The proposed modality has several potential advantages over alternative methods including the real-time nature of the acquisition, and upon future refinement may prove to be a robust and novel dosimetry method with both research and clinical applications. NIH R01CA109558 and R21EB017559.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2014

An Easy Tool to Predict Survival in Patients Receiving Radiation Therapy for Painful Bone Metastases

Purpose: Patients with bone metastases have a widely varying survival. A reliable estimation of survival is needed for appropriate treatment strategies. Our goal was to assess the value of simple prognostic factors, namely, patient and tumor characteristics, Karnofsky performance status (KPS), and patient-reported scores of pain and quality of life, to predict survival in patients with painful bone metastases. Methods and Materials: In the Dutch Bone Metastasis Study, 1157 patients were treated with radiation therapy for painful bone metastases. At randomization, physicians determined the KPS; patients rated general health on a visual analogue scale (VAS-gh), valuation of life on a verbal rating scale (VRS-vl) and pain intensity. To assess the predictive value of the variables, we used multivariate Cox proportional hazard analyses and C-statistics for discriminative value. Of the final model, calibration was assessed. External validation was performed on a dataset of 934 patients who were treated with radiation therapy for vertebral metastases. Results: Patients had mainly breast (39%), prostate (23%), or lung cancer (25%). After a maximum of 142 weeks' follow-up, 74% of patients had died. The best predictive model included sex, primary tumor, visceral metastases, KPS, VAS-gh, and VRS-vl (C-statistic = 0.72, 95% CI = 0.70-0.74). A reduced model, with only KPS and primary tumor, showed comparable discriminative capacity (C-statistic = 0.71, 95% CI = 0.69-0.72). External validation showed a C-statistic of 0.72 (95% CI = 0.70-0.73). Calibration of the derivation and the validation dataset showed underestimation of survival. Conclusion: In predicting survival in patients with painful bone metastases, KPS combined with primary tumor was comparable to a more complex model. Considering the amount of variables in complex models and the additional burden on patients, the simple model is preferred for daily use. In addition, a risk table for survival is provided.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2011

Influence of Viscous and Capillary Forces on Immiscible Fluid Displacement: Pore-Scale Experimental Study in a Water-Wet Micromodel Demonstrating Viscous and Capillary Fingering

Unstable immiscible fluid displacement in porous media affects geological carbon sequestration, enhanced oil recovery, and groundwater contamination by nonaqueous phase liquids. Characterization of immiscible displacement processes at the pore-scale is important to better understand macroscopic processes at the continuum-scale. A series of displacement experiments was conducted to investigate the impacts of viscous and capillary forces on displacement stability and fluid saturation distributions in a homogeneous water-wet pore network micromodel with precisely-microfabricated pore structures. Displacements were studied using seven wetting-nonwetting fluid pairs with viscosity ratios M (viscosity of the advancing nonwetting fluid divided by the viscosity of the displaced wetting fluid) ranging four orders of magnitude from logM = -1.95 to 1.88. The micromodel was initially saturated with either polyethylene glycol 200 (PEG200) or water as a wetting fluid, which was then displaced by a nonwetting alkane fluid under different flow rates. Capillary numbers (Ca) ranged over four orders of magnitude for the reported experiments, from logCa = -5.88 to -1.02. Fluorescent microscopy was used to visualize displacement and measure nonwetting fluid saturation distributions. These experiments extend the classical work by Lenormand et al. by using water-wet micromodels, high-precision fabrication, and enhanced image analysis of the saturation distributions. In the micromodel experiments initially saturated with PEG200, a viscous wetting fluid, unstable displacement occurred by viscous fingering over the whole range of imposed capillary numbers. For the experiments initially saturated with water, unstable displacement occurred by capillary fingering at low capillary numbers. When the viscous forces were increased by increasing the injection rate, crossover into stable displacement was observed for the fluid pairs with M > 0. For unstable displacement experiments applying the same capillary number for the various fluid pairs, nonwetting fluid saturations were higher when capillary fingering was the dominant fingering process compared to viscous fingering. Our saturation distributions are consistent with other published experimental work and confirm the numerical results obtained by Lenormand et al.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations

To compare ordered water positions from experiment with those from molecular dynamics (MD) simulations, a number of MD models of water structure in crystalline endoglucanase were calculated. The starting MD model was derived from a joint X-ray and neutron diffraction crystal structure, enabling the use of experimentally assigned protonation states. Simulations were performed in the crystalline state, using a periodic 2 × 2 × 2 supercell with explicit solvent. Water X-ray and neutron scattering density maps were computed from MD trajectories using standard macromolecular crystallography methods. In one set of simulations, harmonic restraints were applied to bias the protein structure toward the crystal structure. For these simulations, the recall of crystallographic waters using strong peaks in the MD water electron density was very good, and there also was substantial visual agreement between the boomerang-like wings of the neutron scattering density and the crystalline water hydrogen positions. An unrestrained simulation also was performed. For this simulation, the recall of crystallographic waters was much lower. For both restrained and unrestrained simulations, the strongest water density peaks were associated with crystallographic waters. Overall, the results demonstrate that it is now possible to recover crystallographic water structure using restrained MD simulations but that it is not yet reasonable to expect unrestrained MD simulations to do the same. Further development and generalization of MD water models for force-field development, macromolecular crystallography, and medicinal chemistry applications is now warranted. In particular, the combination of room-temperature crystallography, neutron diffraction, and crystalline MD simulations promises to substantially advance modeling of biomolecular solvation.

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

SU-E-I-21: Deformation Mapping and Shape Prediction with 3D Tumor Volume Morphing

Purpose: To compare projection-based versus global correction that compensate for deadtime count loss in SPECT/CT images. Methods: SPECT/CT images of an IEC phantom (2.3GBq 99mTc) with ∼10% deadtime loss containing the 37mm (uptake 3), 28 and 22mm (uptake 6) spheres were acquired using a 2 detector SPECT/CT system with 64 projections/detector and 15 s/projection. The deadtime, Ti and the true count rate, Ni at each projection, i was calculated using the monitor-source method. Deadtime corrected SPECT were reconstructed twice: (1) with projections that were individually-corrected for deadtime-losses; and (2) with original projections with losses and then correcting the reconstructed SPECT images using a scaling factor equal to the inverse of the average fractional loss for 5 projections/detector. For both cases, the SPECT images were reconstructed using OSEM with attenuation and scatter corrections. The two SPECT datasets were assessed by comparing line profiles in xyplane and z-axis, evaluating the count recoveries, and comparing ROI statistics. Higher deadtime losses (up to 50%) were also simulated to the individually corrected projections by multiplying each projection i by exp(-a*Ni*Ti), where a is a scalar. Additionally, deadtime corrections in phantoms with different geometries and deadtime losses were also explored. The same two correction methods were carried for all these data sets. Results: Averaging the deadtime losses in 5 projections/detector suffices to recover >99% of the loss counts in most clinical cases. The line profiles (xyplane and z-axis) and the statistics in the ROIs drawn in the SPECT images corrected using both methods showed agreement within the statistical noise. The count-loss recoveries in the two methods also agree within >99%. Conclusion: The projection-based and the global correction yield visually indistinguishable SPECT images. The global correction based on sparse sampling of projections losses allows for accurate SPECT deadtime loss correction while keeping the study duration reasonable.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Visual feedback and guided balance training in an immersive virtual reality environment for lower extremity rehabilitation

Balance training is essential for physical rehabilitation procedures, as it can improve functional mobility and enhance cognitive coordination. However, conventional balance training methods may have limitations in terms of motivation, real-time objective feedback, and personalization, which a virtual reality (VR) setup may provide a better alternative. In this work, we present an immersive VR training environment for lower extremity balance rehabilitation with real-time guidance and feedback. The VR training environment immerses the user in a 3D ice rink model where a virtual coach (agent) leads them through a series of balance poses, and the user controls a trainee avatar with their own movements. Here we developed two coaching styles: positive-reinforcement and autonomous-supportive, and two viewpoints of the trainee avatar: first-person and third-person. The proposed environment was evaluated in a user study with healthy, non-clinical participants (n = 16, 24.4 ± 5.7 years old, 9 females). Our results show that participants showed stronger performance in the positive-reinforcement style compared to the autonomous-supportive style. Additionally, in the third-person viewpoint, the participants exhibited more stability in the positive-reinforcement style compared to the autonomous-supportive style. For viewpoint, participants exhibited stronger performance in the first-person viewpoint compared to third-person in the autonomous-supportive style, while they were comparable in the positive-reinforcement style. We observed no significant effects on the foot height and number of mistakes. Furthermore, we report the analysis of user performance with balance training poses and subjective measures based on questionnaires to assess the user experience, usability, and task load. The proposed VR balance training could offer an interactive, adaptive, and engaging environment and open new potential research directions for lower extremity rehabilitation.

97 MATHEMATICS AND COMPUTING↗