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DOE OSTI2025

Porogen‐Integrated Rapid Oxidation Enables Structured Mesoporous Metal Oxide Films

Structured metal oxide films have promise in optoelectronics, sensing, energy storage, and catalysis but their uptake is predominately limited due to their long and high‐temperature syntheses. Here, in this study, a self‐assembling polymer is used which can act as a chelating fuel source in a solution combustion reaction to generate highly structured mesoporous aluminum oxide films at <250 °C in a matter of minutes through a process termed porogen‐integrated rapid oxidation (PiRO). The resulting films with thicknesses up to 500 nm show an open‐cell, face‐centered cubic structure of spheroidal pores. Further, an additional ligand can be included to control the self‐assembly step to yield both through‐film ordering or tunable disordering for increased pore volume as confirmed by both grazing incidence small angle X‐ray scattering and ellipsometry. Finally, roll‐to‐roll manufacturing with PiRO is demonstrated on flexible polymeric substrates. The method offers a tunable, scalable, low‐temperature, and lower‐cost method to generate large‐area structured mesoporous metal oxide films.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Field‐Induced Ferroelectric Phase Evolution During Polarization “Wake‐Up” in Hf 0.5 Zr 0.5 O 2 Thin Film Capacitors

Abstract As an emerging nonvolatile memory technology, HfO 2 ‐based ferroelectrics exhibit excellent compatibility with silicon CMOS process flows; however, the reliability of polarization switching in these materials remains a major challenge. During repeated field programming and erase of the polarization state of initially pristine HfO 2 ‐based ferroelectric capacitors, the magnitude of the measured polarization increases, a phenomenon known as “wake‐up”. In this study, the authors attempt to understand what causes the wake‐up effect in Hf 0.5 Zr 0.5 O 2 (HZO) capacitors using nondestructive methods that probe statistically significant sample volumes. Synchrotron X‐ray diffraction reveals a concerted shift in HZO Bragg peak position as a function of polarization switching cycle number in films prepared under conditions such that they exhibit extremely large (≈3000%) wake‐up. In contrast, a control sample with insignificant wake‐up shows no such peak shift. Capacitance – voltage measurements show evolution in the capacitance loop with switching cycle number for the wake‐up sample and no change for the control sample. Piezoresponse force microscopy measurements are utilized to visualize the domain switching with wake‐up. The combination of these observations clearly demonstrates that wake‐up is caused by a field‐driven phase transformation of the tetragonal phase to the metastable ferroelectric orthorhombic phase during polarization switching of HZO capacitors.

36 MATERIALS SCIENCE↗

DOE OSTI2016

SU-F-R-38: Impact of Smoothing and Noise On Robustness of CBCT Textural Features for Prediction of Response to Radiotherapy Treatment of Head and Neck Cancers

Purpose: To examine the impact of image smoothing and noise on the robustness of textural information extracted from CBCT images for prediction of radiotherapy response for patients with head/neck (H/N) cancers. Methods: CBCT image datasets for 14 patients with H/N cancer treated with radiation (70 Gy in 35 fractions) were investigated. A deformable registration algorithm was used to fuse planning CT’s to CBCT’s. Tumor volume was automatically segmented on each CBCT image dataset. Local control at 1-year was used to classify 8 patients as responders (R), and 6 as non-responders (NR). A smoothing filter [2D Adaptive Weiner (2DAW) with 3 different windows (ψ=3, 5, and 7)], and two noise models (Poisson and Gaussian, SNR=25) were implemented, and independently applied to CBCT images. Twenty-two textural features, describing the spatial arrangement of voxel intensities calculated from gray-level co-occurrence matrices, were extracted for all tumor volumes. Results: Relative to CBCT images without smoothing, none of 22 textural features extracted showed any significant differences when smoothing was applied (using the 2DAW with filtering parameters of ψ=3 and 5), in the responder and non-responder groups. When smoothing, 2DAW with ψ=7 was applied, one textural feature, Information Measure of Correlation, was significantly different relative to no smoothing. Only 4 features (Energy, Entropy, Homogeneity, and Maximum-Probability) were found to be statistically different between the R and NR groups (Table 1). These features remained statistically significant discriminators for R and NR groups in presence of noise and smoothing. Conclusion: This preliminary work suggests that textural classifiers for response prediction, extracted from H&N CBCT images, are robust to low-power noise and low-pass filtering. While other types of filters will alter the spatial frequencies differently, these results are promising. The current study is subject to Type II errors. A much larger cohort of patients is needed to confirm these results. This work was supported in part by a grant from Varian Medical Systems (Palo Alto, CA)

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

A Thermo-Optic Propagation Modeling Capability.

A new theoretical basis is derived for tracing optical rays within a finite-element (FE) volume. The ray-trajectory equations are cast into the local element coordinate frame and the full finite-element interpolation is used to determine instantaneous index gradient for the ray-path integral equation. The FE methodology (FEM) is also used to interpolate local surface deformations and the surface normal vector for computing the refraction angle when launching rays into the volume, and again when rays exit the medium. The method is implemented in the Matlab(TM) environment and compared to closed- form gradient index models. A software architecture is also developed for implementing the algorithms in the Zemax(TM) commercial ray-trace application. A controlled thermal environment was constructed in the laboratory, and measured data was collected to validate the structural, thermal, and optical modeling methods.

Schrader, Karl↗

NASA NTRS1994

F/A-18 forebody vortex control. Volume 1: Static tests

A wind tunnel test was conducted on a six percent model of the F/A-18 at the NASA Ames 7 X 10-Foot Low Speed Wind Tunnel. The primary objective of the test was to evaluate several forebody vortex control configurations at high angles of attack in order to determine the most effective method of obtaining well behaved yawing moments, in preparation for the rotary balance test. Both mechanical and pneumatic systems were tested. Single and dual rotating nose tip strakes and a vertical nose strake were tested at different sizes and deflections. A series of jet blowing configurations were located at various fuselage stations, azimuth angles, and pointing angles ranging from straight aft to 60 deg canted inboard. Slot blowing was investigated for several slot lengths and fuselage stations. The effect of blowing rate was tested for both of these pneumatic systems. The most effective configurations were then further tested with a variation of both sideslip angle and Reynolds number over a range of angles of attack from 0 to 60 deg. It was found that a very robust system can be developed that provides yawing moments at angles of attack up to 60 deg that significantly exceeds that available from 30 deg of rudder deflection (F/A-18 maximum) at 0 deg angle of attack.

Kramer, Brian R.↗

NASA NTRS2008

Fluid control structures in microfluidic devices

Methods and apparatus for implementing microfluidic analysis devices are provided. A monolithic elastomer membrane associated with an integrated pneumatic manifold allows the placement and actuation of a variety of fluid control structures, such as structures for pumping, isolating, mixing, routing, merging, splitting, preparing, and storing volumes of fluid. The fluid control structures can be used to implement a variety of sample introduction, preparation, processing, and storage techniques.

Mathies, Richard A.↗

NASA NTRS2017

High-order Accurate Finite-Volume Formulations for the Pressure Gradient Force in Layered Ocean Models

Discretisation of the horizontal pressure gradient force in layered ocean models is a challenging task, with non-trivial interactions between the thermodynamics of the fluid and the geometry of the layers often leading to numerical difficulties. We present two new finite-volume schemes for the pressure gradient operator designed to address these issues. In each case, the horizontal acceleration is computed as an integration of the contact pressure force that acts along the perimeter of an associated momentum control-volume. A pair of new schemes are developed by exploring different control-volume geometries. Non-linearities in the underlying equation-of-state definitions and thermodynamic profiles are treated using a high-order accurate numerical integration framework, designed to preserve hydrostatic balance in a non-linear manner. Numerical experiments show that the new methods achieve high levels of consistency, maintaining hydrostatic and thermobaric equilibrium in the presence of strongly-sloping layer geometries, non-linear equations-of-state and non-uniform vertical stratification profiles. These results suggest that the new pressure gradient formulations may be appropriate for general circulation models that employ hybrid vertical coordinates andor terrain-following representations.

pressure gradient force↗

DOE OSTI2017

Fluid control structures in microfluidic devices

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Fluid control structures in microfluidic devices

Mathies, Richard A.↗

DOE OSTI2014

Correlation of {sup 18}F-FDG Avid Volumes on Pre–Radiation Therapy and Post–Radiation Therapy FDG PET Scans in Recurrent Lung Cancer

Purpose: To investigate the spatial correlation between high uptake regions of 2-deoxy-2-[{sup 18}F]-fluoro-D-glucose positron emission tomography ({sup 18}F-FDG PET) before and after therapy in recurrent lung cancer. Methods and Materials: We enrolled 106 patients with inoperable lung cancer into a prospective study whose primary objectives were to determine first, the earliest time point when the maximum decrease in FDG uptake representing the maximum metabolic response (MMR) is attainable and second, the optimum cutoff value of MMR based on its predicted tumor control probability, sensitivity, and specificity. Of those patients, 61 completed the required 4 serial {sup 18}F-FDG PET examinations after therapy. Nineteen of 61 patients experienced local recurrence at the primary tumor and underwent analysis. The volumes of interest (VOI) on pretherapy FDG-PET were defined by use of an isocontour at ≥50% of maximum standard uptake value (SUV{sub max}) (≥50% of SUV{sub max}) with correction for heterogeneity. The VOI on posttherapy images were defined at ≥80% of SUV{sub max}. The VOI of pretherapy and posttherapy {sup 18}F-FDG PET images were correlated for the extent of overlap. Results: The size of VOI at pretherapy images was on average 25.7% (range, 8.8%-56.3%) of the pretherapy primary gross tumor volume (GTV), and their overlap fractions were 0.8 (95% confidence interval [CI]: 0.7-0.9), 0.63 (95% CI: 0.49-0.77), and 0.38 (95% CI: 0.19-0.57) of VOI of posttherapy FDG PET images at 10 days, 3 months, and 6 months, respectively. The residual uptake originated from the pretherapy VOI in 15 of 17 cases. Conclusions: VOI defined by the SUV{sub max}-≥50% isocontour may be a biological target volume for escalated radiation dose.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2014

TH-A-9A-08: Knowledge-Based Quality Control of Clinical Stereotactic Radiosurgery Treatment Plans

Purpose: To develop a quality control tool to reduce stereotactic radiosurgery (SRS) planning variability using models that predict achievable plan quality metrics (QMs) based on individual patient anatomy. Methods: Using a knowledge-based methodology that quantitatively correlates anatomical geometric features to resultant organ-at-risk (OAR) dosimetry, we developed models for predicting achievable OAR dose-volume histograms (DVHs) by training with a cohort of previously treated SRS patients. The DVH-based QMs used in this work are the gradient measure, GM=(3/4pi)^1/3*[V50%^1/3−V100%^1/3], and V10Gy of normal brain. As GM quantifies the total rate of dose fall-off around the planning target volume (PTV), all voxels inside the patient's body contour were treated as OAR for DVH prediction. 35 previously treated SRS plans from our institution were collected; all were planned with non-coplanar volumetric-modulated arc therapy to prescription doses of 12–25 Gy. Of the 35-patient cohort, 15 were used for model training and 20 for model validation. Accuracies of the predictions were quantified by the mean and the standard deviation of the difference between clinical and predicted QMs, δQM=QM-clin−QM-pred. Results: Best agreement between predicted and clinical QMs was obtained when models were built separately for V-PTV<2.5cc and V-PTV>2.5cc. Eight patients trained the V-PTV<2.5cc model and seven patients trained the V-PTV>2.5cc models, respectively. The mean and the standard deviation of δGM were 0.3±0.4mm for the training sets and −0.1±0.6mm for the validation sets, demonstrating highly accurate GM predictions. V10Gy predictions were also highly accurate, with δV10Gy=0.8±0.7cc for the training sets and δV10Gy=0.7±1.4cc for the validation sets. Conclusion: The accuracy of the models in predicting two key SRS quality metrics highlights the potential of this technique for quality control for SRS treatments. Future investigations will seek to determine whether QM variations are due to residual model inaccuracies or true plan quality variations in the clinical sample. Support from Varian Medical Systems.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Characterization of Flame Cut Heavy Steel: Modeling of Temperature History and Residual Stress Formation

Heavy steel plates are used in demanding applications that require both high strength and hardness. An important step in the production of such components is cutting the plates with a cost-effective thermal cutting method such as flame cutting. Flame cutting is performed with a controlled flame and oxygen jet, which burns the steel and forms a cutting edge. However, the thermal cutting of heavy steel plates causes several problems. A heat-affected zone (HAZ) is generated at the cut edge due to the steep temperature gradient. Consequently, volume changes, hardness variations, and microstructural changes occur in the HAZ. In addition, residual stresses are formed at the cut edge during the process. In the worst case, unsuitable flame cutting practices generate cracks at the cut edge. The flame cutting of thick steel plate was modeled using the commercial finite element software ABAQUS. The results of modeling were verified by X-ray diffraction-based residual stress measurements and microstructural analysis. The model provides several outcomes, such as obtaining more information related to the formation of residual stresses and the temperature history during the flame cutting process. In addition, an extensive series of flame cut samples was designed with the assistance of the model.

36 MATERIALS SCIENCE↗

NASA NTRS2014

Conceptual Design Optimization of an Augmented Stability Aircraft Incorporating Dynamic Response and Actuator Constraints

Empirical sizing guidelines such as tail volume coefficients have long been used in the early aircraft design phases for sizing stabilizers, resulting in conservatively stable aircraft. While successful, this results in increased empty weight, reduced performance, and greater procurement and operational cost relative to an aircraft with optimally sized surfaces. Including flight dynamics in the conceptual design process allows the design to move away from empirical methods while implementing modern control techniques. A challenge of flight dynamics and control is the numerous design variables, which are changing fluidly throughout the conceptual design process, required to evaluate the system response to some disturbance. This research focuses on addressing that challenge not by implementing higher order tools, such as computational fluid dynamics, but instead by linking the lower order tools typically used within the conceptual design process so each discipline feeds into the other. In thisresearch, flight dynamics and control was incorporated into the conceptual design process along with the traditional disciplines of vehicle sizing, weight estimation, aerodynamics, and performance. For the controller, a linear quadratic regulator structure with constant gains has been specified to reduce the user input. Coupling all the disciplines in the conceptual design phase allows the aircraft designer to explore larger design spaces where stabilizers are sized according to dynamic response constraints rather than historical static margin and volume coefficient guidelines.

Welstead, Jason↗

NASA NTRS1980

Monitoring and control requirement definition study for Dispersed Storage and Generation (DSG). Volume 5, appendix D: Cost-benefit considerations for providing dispersed storage and generation for electric utilities

Cost benefit considerations are extremely important in obtaining the acceptance of dispersed storage and generation (DSG) by the electric utilities. These considerations involved somewhat different economic analyses depending on whether the generation is utility, customer, or combined ownership. It is necessary to get acceptance of more easily understood methods for evaluating the economics of DSG because much of the benefits of DSG may accrue in the generation and transmission portions of the utility system while the costs tend to be centered in the distribution portion of that system. The influence of factors, such as reliability, capital costs, and other economic measures were also investigated.

Source record↗

DOE OSTI2014

A new and effective method for thermostatting confined fluids

We present a simple thermostatting method suitable for nanoconfined fluid systems. Two conventional strategies involve thermostatting the fluid directly or employing a thermal wall that couples only the wall atoms with the thermostat. When only a thermal wall is implemented, the temperature control of the fluid is true to the actual experiment and the heat is transferred from the fluid to the walls. However, for large or complex systems it can often be computationally prohibitive to employ thermal walls. To overcome this limitation many researchers choose to freeze wall atoms and instead apply a synthetic thermostat to the fluid directly through the equations of motion. This, however, can have serious consequences for the mechanical, thermodynamic, and dynamical properties of the fluid by introducing unphysical behaviour into the system [Bernardi et al., J. Chem. Phys. 132, 244706 (2010)]. In this paper, we propose a simple scheme which enables working with both frozen walls and naturally thermostatted liquids. This is done by superimposing the walls with oscillating particles, which vibrate on the edge of the fluid control volume. These particles exchange energy with the fluid molecules, but do not interact with wall atoms or each other, thus behaving as virtual particles. Their displacements violate the Lindemann criterion for melting, in such a way that the net effect would not amount to an additional confining surface. One advantage over standard techniques is the reduced computational cost, particularly for large walls, since they can be kept rigid. Another advantage over accepted strategies is the opportunity to freeze complex charged walls such as β-cristobalite. The method furthermore overcomes the problem with polar fluids such as water, as thermalized charged surfaces require higher spring constants to preserve structural stability, due to the effects of strong Coulomb interactions, thus inevitably degrading the thermostatting efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Capillary plasma jet: A low volume plasma source for life science applications

In this letter, we present results from multispectroscopic analysis of protein films, after exposure to a peculiar plasma source, i.e., the capillary plasma jet. This plasma source is able to generate very small pulsed plasma volumes, in kilohertz range, with characteristic dimensions smaller than 1 mm. This leads to specific microscale generation and transport of all plasma species. Plasma diagnosis was realized using general electrical and optical methods. Depending on power level and exposure duration, this miniature plasma jet can induce controllable modifications to soft matter targets. Detailed discussions on protein film oxidation and chemical etching are supported by results from absorption, X-ray photoelectron spectroscopy, and microscopy techniques. Further exploitation of principles presented here may consolidate research interests involving plasmas in biotechnologies and plasma medicine, especially in patterning technologies, modified biomolecule arrays, and local chemical functionalization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

First-Principles Calculation of Electroweak Box Diagrams from Lattice QCD

We present the first realistic lattice QCD calculation of the $γ W$-box diagrams relevant for beta decays. The nonperturbative low-momentum integral of the $γ W$ loop is calculated using a lattice QCD simulation, complemented by the perturbative QCD result at high momenta. Using the pion semileptonic decay as an example, we demonstrate the feasibility of the method. By using domain wall fermions at the physical pion mass with multiple lattice spacings and volumes, we obtain the axial γ W -box correction to the semileptonic pion decay, $\square$$\frac{VA}{γW}|_π$ = 2.830 (11) stat (26 )syst × 10 –3 , with the total uncertainty controlled at the level of ~1% . This study sheds light on the first-principles computation of the $γ W$-box correction to the neutron decay, which plays a decisive role in the determination of $|V_ud|$ .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1975

Cardiorespiratory responses to orthostasis and the effects of propranolol

Cardiac output and gas exchange were determined serially using the single-breath method of Kim et al. before, during, and after orthostasis on six subjects after beta-adrenergic blockage and in duplicate controls. In the latter, heart rate increased and pulse pressure dropped immediately on tilting to 60 deg and remained stable while cardiac output and stroke volume declined gradually over 21 min upright. On propranolol, heart rate was 10 bpm lower supine and 20 bpm less at 60 deg but cardiac output was only slightly lower before and following tilt-up. However, after 15 min upright, stroke volume and cardiac output recovered on propranolol exceeding the controls after 21 min without change in heart rate. Returning to supine, heart rate dropped in all tests with a transitory increase in stroke volume, cardiac output and arteriovenous O2 difference. At the same time, apparent O2 uptake increased temporarily, reflecting the return of pooled venous blood to the lungs. Orthostatic tolerance did not appear to be affected by beta-adrenergic blockade.

Loeppky, J. A.↗