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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 OSTI2025

Simulation-based inference for neutrino interaction model parameter tuning

High-energy physics experiments studying neutrinos rely heavily on simulations of their interactions with atomic nuclei. Limitations in the theoretical understanding of these interactions typically necessitate ad hoc tuning of simulation model parameters to data. Traditional tuning methods for neutrino experiments have largely relied on simple algorithms for numerical optimization. While adequate for the modest goals of initial efforts, the complexity of future neutrino tuning campaigns is expected to increase substantially, and new approaches will be needed to make progress. In this paper, we examine the application of simulation-based inference (SBI) to the neutrino interaction model tuning for the first time. Using a previous tuning study performed by the MicroBooNE experiment as a test case, we find that our SBI algorithm can correctly infer the tuned parameter values when confronted with a mock data set generated according to the MicroBooNE procedure. This initial proof-of-principle illustrates a promising new technique for next-generation simulation tuning campaigns for the neutrino experimental community.

Tame-Narvaez, Karla [Fermilab] (ORCID:000000022249↗
DOE OSTI2016

Improving Bending Moment Measurements on Wind Turbine Blades

Full-scale fatigue testing of wind turbine blades is conducted using resonance test techniques where the blade plus additional masses is excited at its first resonance frequency to achieve the target loading amplitude. Because there is not a direct relationship between the force applied by an actuator and the bending moment, the blade is instrumented with strain gauges that are calibrated under static loading conditions to determine the sensitivity or relationship between strain and applied moment. Then, during dynamic loading the applied moment is calculated using the strain response of the structure. A similar procedure is also used in the field to measure in-service loads on turbine blades. Because wind turbine blades are complex twisted structures and the deflections are large, there is often significant cross-talk coupling in the sensitivity of strain gauges placed on the structure. Recent work has shown that a sensitivity matrix with nonzero cross terms must be employed to find constant results when a blade is subjected to both flap and lead-lag loading. However, even under controlled laboratory conditions, potential for errors of 3 percent or more in the measured moment exist when using the typical cross-talk matrix approach due to neglecting the influence of large deformations and torsion. This is particularly critical when considering a biaxial load as would be applied on the turbine or during a biaxial fatigue test. This presentation describes these results demonstrating errors made when performing current loads measurement practices on wind turbine blades in the lab and evaluating potential improvements using enhanced cross-talk matrix approaches and calibration procedures.

17 WIND ENERGY↗
DOE OSTI2013

Prospects for in vivo estimation of photon linear attenuation coefficients using postprocessing dual-energy CT imaging on a commercial scanner: Comparison of analytic and polyenergetic statistical reconstruction algorithms

Purpose: Accurate patient-specific photon cross-section information is needed to support more accurate model-based dose calculation for low energy photon-emitting modalities in medicine such as brachytherapy and kilovoltage x-ray imaging procedures. A postprocessing dual-energy CT (pDECT) technique for noninvasivein vivo estimation of photon linear attenuation coefficients has been experimentally implemented on a commercial CT scanner and its accuracy assessed in idealized phantom geometries. Methods: Eight test materials of known composition and density were used to compare pDECT-estimated linear attenuation coefficients to NIST reference values over an energy range from 10 keV to 1 MeV. As statistical image reconstruction (SIR) has been shown to reconstruct images with less random and systematic error than conventional filtered backprojection (FBP), the pDECT technique was implemented with both an in-house polyenergetic SIR algorithm, alternating minimization (AM), as well as a conventional FBP reconstruction algorithm. Improvement from increased spectral separation was also investigated by filtering the high-energy beam with an additional 0.5 mm of tin. The law of propagated uncertainty was employed to assess the sensitivity of the pDECT process to errors in reconstructed images. Results: Mean pDECT-estimated linear attenuation coefficients for the eight test materials agreed within 1% of NIST reference values for energies from 1 MeV down to 30 keV, with mean errors rising to between 3% and 6% at 10 keV, indicating that the method is unbiased when measurement and calibration phantom geometries are matched. Reconstruction with FBP and AM algorithms conferred similar mean pDECT accuracy. However, single-voxel pDECT estimates reconstructed on a 1 × 1 × 3 mm{sup 3} grid are shown to be highly sensitive to reconstructed image uncertainty; in some cases pDECT attenuation coefficient estimates exhibited standard deviations on the order of 20% around the mean. Reconstruction with the statistical AM algorithm led to standard deviations roughly 40% to 60% less than FBP reconstruction. Additional tin filtration of the high energy beam exhibits similar pDECT estimation accuracy as the unfiltered beam, even when scanning with only 25% of the dose. Using the law of propagated uncertainty, low Z materials are found to be more sensitive to image reconstruction errors than high Z materials. Furthermore, it is estimated that reconstructed CT image uncertainty must be limited to less than 0.25% to achieve a target linear-attenuation coefficient estimation uncertainty of 3% at 28 keV. Conclusions: That pDECT supports mean linear attenuation coefficient measurement accuracies of 1% of reference values for energies greater than 30 keV is encouraging. However, the sensitivity of the pDECT measurements to noise and systematic errors in reconstructed CT images warrants further investigation in more complex phantom geometries. The investigated statistical reconstruction algorithm, AM, reduced random measurement uncertainty relative to FBP owing to improved noise performance. These early results also support efforts to increase DE spectral separation, which can further reduce the pDECT sensitivity to measurement uncertainty.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2013

A tiered approach for the human health risk assessment for consumption of vegetables from with cadmium-contaminated land in urban areas

Consumption of vegetables that are grown in urban areas takes place worldwide. In developing countries, vegetables are traditionally grown in urban areas for cheap food supply. In developing and developed countries, urban gardening is gaining momentum. A problem that arises with urban gardening is the presence of contaminants in soil, which can be taken up by vegetables. In this study, a scientifically-based and practical procedure has been developed for assessing the human health risks from the consumption of vegetables from cadmium-contaminated land. Starting from a contaminated site, the procedure follows a tiered approach which is laid out as follows. In Tier 0, the plausibility of growing vegetables is investigated. In Tier 1 soil concentrations are compared with the human health-based Critical soil concentration. Tier 2 offers the possibility for a detailed site-specific human health risk assessment in which calculated exposure is compared to the toxicological reference dose. In Tier 3, vegetable concentrations are measured and tested following a standardized measurement protocol. To underpin the derivation of the Critical soil concentrations and to develop a tool for site-specific assessment the determination of the representative concentration in vegetables has been evaluated for a range of vegetables. The core of the procedure is based on Freundlich-type plant–soil relations, with the total soil concentration and the soil properties as variables. When a significant plant–soil relation is lacking for a specific vegetable a geometric mean of BioConcentrationFactors (BCF) is used, which is normalized according to soil properties. Subsequently, a ‘conservative’ vegetable-group-consumption-rate-weighted BioConcentrationFactor is calculated as basis for the Critical soil concentration (Tier 1). The tool to perform site-specific human health risk assessment (Tier 2) includes the calculation of a ‘realistic worst case’ site-specific vegetable-group-consumption-rate-weighted BioConcentrationFactor. -- Highlights: • A scientifically-based and practical procedure has been developed for assessing the human health risks from the consumption of vegetables. • Uptake characteristics of cadmium in a series of vegetables is represented by a vegetable-group-consumption-rate-weighted BioConcentrationFactor. • Calculations and measurement steps are combined.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

New Designed Containers for Activated ILW from NPP Decommissioning - 20208

The paper focuses on packaging of dismantled and fragmented reactor components into containers and their transport to their storage and/or disposal facility within the immediate dismantling strategy applied on decommissioning of nuclear power plant (NPP) finally shutdown after standard operation. The main purpose of the paper is to present the process of design, manufacture, testing and use of new transport and storage containers for activated intermediate level waste (ILW) from V1 NPP decommissioning at Jaslovske Bohunice site. Legislation conditions, container selection process, requirements on their design and manufacture, scope of associated licensing documentation and technical procedures applied up to their use on site are described in detail. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Argonne Reactor Code Software Verification and Validation Plan for the Versatile Test Reactor

This Argonne Reactor Code (ARC) software has taken a pivotal role in the design work of the Versatile Test Reactor. The ARC software itself consists of several independent or semiindependent pieces of software that are used in concert to carry out specific analysis and design objectives. In this report, we discuss the validation that is needed for the ARC software overall and discuss available, usable experimental data and how it relates to the VTR project. We also discuss the verification that is required for the ARC software with respect to its usage in the VTR project and give some concrete examples as to what it must accomplish. A list of goals for the verification and validation work are presented as the general procedure that will be implemented for every individual piece of software in ARC. The ARC software has been continuously developed for over 50 years and many of the features used for the VTR project have thus been rigorously tested for accuracy during that timeframe. The ARC software is presently under source code control and undergoes nightly regression testing of not only the individual pieces, but the interconnected aspects that are common to most analysis projects. Its greatest weakness, from a software verification and validation perspective, is both a lack of documentation and outdated documentation. As an example, much of the previous validation work will require contemporary effort to re-evaluate given the updated base data libraries and modifications to the software that have occurred since. This requires new documentation to be produced to support the usage of the software in the VTR project. The bulk of the ARC software is focused on steady state neutronics and TH behavior of a reactor system. In this regard, we have identified the ZPPR, FFTF, and EBR-II programs as the best candidates for sources of validation data for the VTR project. The ZPPR-15 series in the ZPPR program was chosen as it is the best representation of the VTR fuel form and reactor core layout of all of the ZPPR measurements. Additional support for it comes from the fact that most of the data has already been processed into usable ARC models for VTR validation. The FFTF and EBR-II reactors were both functional reactors that provide reactor scale measurements. FFTF is clearly a closer match to VTR and its startup measurements would be a very valuable validation basis. EBR-II has invaluable burnup related measurements that will play a key role in the ARC software validation work. Each piece of ARC software will require a report detailing the software verification. The validation work will be logically split into the results of modeling each identified experimental resource (ZPPR, EBR-II, FFTF). The intended timeline for the VTR project is to have the ARC software verified and validated by the end of fiscal year 2020. This is incumbent on sufficient funding allocated to V&V activities and no change in programmatic priorities.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Adhesion Capabilities of Permanent Foaming Fixatives

DOE-EM have identified an operational requirement for a fixative that can immobilize and/or encapsulate residual contamination in 3D void volumes (pipes, gloveboxes, waste containers, etc.) during D and D activities. Failure to safely and effectively immobilize residual contamination can: Put workers at risk; Contaminate the public and environment; Drive up costs. Commercial-off-the-shelf (COTS) polyurethane (PU) foams is one possible solution and is currently being investigated by Savannah River National Lab (SRNL). Adhesion testing will dictate how well PU foams will adhere and immobilize residual contamination onto a substrate. Results can provide a performance criteria for Section 5 of ASTM E3191: Standard Specification for Permanent Foaming Fixatives Used to Mitigate Spread of Radioactive Contamination. Initial mechanical testing showed intumescent rigid PU foams were best in class (tensile, compression, TGA/DSC) Application of intumescent rigid PU foam in pipe scenario with 'contamination' showed excellent adhesion capabilities as long as foam had contact with pipe. The foam, however, was not able to penetrate 'contamination' but created pockets where the contamination interacted with the substrate. Pretreatment options of pipe were considered to produce better immobilization capabilities. Pretreatment options included COTS products like baking spray, rubber cement, and soap. Foam was still able to immobilize on a global sense, but not a local sense. Essentially acted as a mechanical plug. A tensile tester (MTS Criterion Series 43) was utilized to evaluate the tensile adhesion strength of 6 COTS PU foams. ASTM D1623: Tensile and Tensile Adhesion Properties of Rigid Cellular Plastics. Procedures: PU foams were cured between two smooth 2'' x 2'' 304 stainless steel coupons with hinges glued on plates for gripping support. Parameters Used: Pull rate of 0.1 in/min. Calculations: Tensile adhesion strength, elongation, and ImageJ analysis of how PU foam is left on substrate. Outcome: The PU foam with the best adhesion capabilities would be downselected for further evaluation to be used as a permanent foaming fixative. The rigid PU foams had the best adhesion capabilities with the R1 foam having a max load of 236 N. One of the I-R2 samples reached almost 450 N and another sample reached 2500 N before slipping. The other intumescent foam, I-F4, had the most coverage on the stainless steel coupon's surface from the ImageJ results (61.43% surface coverage). The intumescent foam, I-R2, will be the foam of choice for future testing due its fire retardant and adhesion capabilities. Future directions: Conduct the following experiment in a pipe scenario with the down-selected PU foam. Procedures: PU foam will be cured between in a 304 stainless steel pipe (ID: 4'', OD: 4.5'', Height: 4''). Parameters Used: Compression testing results will be referenced to determine if foam's adhesion strength would be greater its compression strength as its being compressed. Calculations: Compression strength, shear stress, total time elapsed. Conduct further adhesion testing with the down-selected PU foam (I-R2) to be treated as a permanent foaming fixative (PFF). Determine the minimum contact the PFF should have with the substrate for adequate results. Evaluate if PFF's adhesion capabilities is time dependent (3.1.5 of ASTM E3911). Subject PFF to seismic stressors addressed in Safety Basis of Interim Operation documents (SBIO) to further evaluate adhesion capabilities.

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

ZrB{sub 2}-SiC-Ta{sub 4}HfC{sub 5}/Ta{sub 4}HfC{sub 5} Oxidation-Resistant Dual-Layer Coating Fabricated by Spark Plasma Sintering for C/C Composites

In this work, a ZrB{sub 2}-SiC-Ta{sub 4}HfC{sub 5}/Ta{sub 4}HfC{sub 5} oxidation-resistant dual-layer coating was fabricated to improve the oxidation resistance of carbon–carbon (C/C) composites. The coating was prepared by pack cementation combined with the slurry paste method. Spark plasma sintering was used in the procedure. The as-prepared dual-layer coating was approximately 110 μm, and no distinct interface was observed between the coating and the matrix. The isothermal oxidation test results showed that the dual coating effectively prevented C/C composites from oxidizing. The weight loss of the coated samples was only 3.3 and 9.5% after oxidation at 1773 K for 20 h and ten thermal shock cycles between 1773 K and room temperature in air, respectively. The pores and microcracks were the main reason for the failure of the coating.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Hybrid probabilistic-possibilistic approach for capacity credit evaluation of demand response considering both exogenous and endogenous uncertainties

As a featured smart-grid technology, demand response (DR) provides utility companies with unprecedented flexibility to improve the reliability of electricity service in future power systems. However, due to the uncertainties arising from the demand side, the extent to which DR can be utilized for capacity support poses a major question to the utilities. To address this issue, this paper proposes a new methodological framework to assess the potential reliability value of DR in smart grids. The framework is established on the concept of capacity credit (CC), and it accommodates different types of uncertainties (i.e., probabilistic and possibilistic) accrued from physical and anthropogenic factors in DR programs. The capability of DR during operation is considered as a synthesized result of multiple facets, i.e., users' load characteristics, participation levels, and load recoveries, and different models are developed to represent each component. To characterize the stochastic nature of demand responsiveness, the fuzzy theory is introduced, and possibilistic models are proposed to describe the human-related uncertainties under incomplete information. In addition, considering that in reality, DR operation could affect the comfort of customers, the dynamics of demand-side participation have also been incorporated in our study, in which two utility-based indices are defined to quantify the effect of such interdependency. Using a probabilistic propagation technique, the different types of uncertainties involved can be normalized and systematically addressed under the same framework. Then, the relevant models can be applied to the CC evaluation procedures, wherein two dispatching schemes (i.e., reliability-driven and coordinated management) are considered to study the effect of DR operation on its CC. The proposed methodology is tested on a modified RTS system, and the obtained results confirm its effectiveness.

capacity credit↗
DOE OSTI2019

Machine learning-assisted early ignition prediction in a complex flow

Machine learning methods are used to improve the efficiency by which turbulence-resolved simulations predict whether a hydrogen jet in air crossflow will successfully ignite. The flush-mounted jet issues perpendicularly from the wall of a low-speed wind tunnel into a turbulent boundary layer wherein a laser-induced optical breakdown (LIB) hotspot is deposited. A detailed hydrogen chemical mechanism is used to model the radicals and any subsequent chemical reactions. A dielectric-barrier discharge actuator generates body forces and hydrogen radicals near the jet orifice. Here we focus on the success or not of the ignition based on LIB location. A challenge is that definitive determination of this requires long simulations, up to 440 µs after the LIB deposition. This is particularly expensive since multiple simulations are required to find the threshold. To reduce the computational effort, three short-time (91 µs) criteria are proposed, evaluated, and compared: a constructed criterion based on detailed observations of radicals near the stoichiometric surface and two machine learning approaches, each trained on 38 realizations. The constructed criterion provides a low-cost estimate of the ignition boundary that is unambiguous in 45 of the 50 training and test trials, so only 10% of them would need to be simulated longer. The trained neural networks correctly predict outcomes in all cases evaluated, with the more automated procedure—a convolutional neural network (CNN) trained on two-dimensional images—providing the most definitive outcome prediction. From the CNN, a sensitivity analysis is used to determine which kernel features from the two-dimensional input data, as defined by intermediate-layer network weights, are important for identifying ignition.

42 ENGINEERING↗
DOE OSTI2020

Notch insensitivity in fatigue failure of chopped carbon fiber chip-reinforced composites using experimental and computational analysis

This study focuses on the notch effect on the fatigue failure of chopped carbon fiber chip-reinforced sheet molding compound (SMC) composites by using both experimental and numerical methods. The S-N diagrams of notched specimens are first obtained experimentally, which exhibit large scatter and are shown to depend on the spatial distribution of local fiber orientations. After considering the effect of this spatial distribution by adopting a new fatigue damage parameter to normalize the results, we achieve a much better correlation in the normalized S-N diagram for all the notched specimens with different hole diameters. Next, compared with the fatigue results of smooth specimens without notches, we find that SMC composites under tension-tension fatigue loading exhibit notch-insensitivity, which renders this type of composites a better candidate in joints or similar applications. Meanwhile, the fatigue failure mechanisms of notched SMC composites are explored through a microstructure characterization procedure. On this basis, a computational micromechanics model considering the notch effect and an improved multi-scale progressive damage fatigue law, calibrated by coupon-level fatigue tests of smooth SMC composites under different loading conditions, are employed to predict the fatigue behavior of notched SMC composites. We show that detailed failure processes and fatigue life of notched SMC composites can be efficiently and adequately predicted by this computational framework.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Finite element modeling of rock cutting and its fragmentation process

Rock cutting is a challenging problem from a modeling perspective. The challenges come from the complexity of the physics from the tool-rock interaction to the fracture process and propagation of the quasibrittle rocks. This study was aimed at developing a finite element procedure that was capable of providing reasonable estimates of cutting forces and, at the same time, capturing the essential characteristics of the fragmentation process. Published laboratory rock scratch tests were used as modeling targets since these tests encompass all essential characteristics of rock. Both shallow cuts and deep cuts from a rectangular cutter were analyzed first, and followed by modeling of shallow cuts from a disc cutter. It was concluded that rock cutting could be reasonably modeled by using a plasticity model, an element erosion scheme that remove an element when its energy release equals fracture energy, together with a proper selection of modeling parameters.

02 PETROLEUM↗
DOE OSTI2016

Waterless fracturing technologies for unconventional reservoirs-opportunities for liquid nitrogen

During the past two decades, hydraulic fracturing has significantly improved oil and gas production from shale and tight sandstone reservoirs in the United States and elsewhere. Considering formation damage, water consumption, and environmental impacts associated with water-based fracturing fluids, efforts have been devoted to developing waterless fracturing technologies because of their potential to alleviate these issues. Herein, key theories and features of waterless fracturing technologies, including Oil-based and CO 2 energized oil fracturing, explosive and propellant fracturing, gelled LPG and alcohol fracturing, gas fracturing, CO 2 fracturing, and cryogenic fracturing, are reviewed. We then experimentally elaborate on the efficacy of liquid nitrogen in enhancing fracture initiation and propagation in concrete samples, and shale and sandstone reservoir rocks. In our laboratory study, cryogenic fractures generated were qualitatively and quantitatively characterized by pressure decay tests, acoustic measurements, gas fracturing, and CT scans. The capacity and applicability of cryogenic fracturing using liquid nitrogen are demonstrated and examined. Furthermore, by properly formulating the technical procedures for field implementation, cryogenic fracturing using liquid nitrogen could be an advantageous option for fracturing unconventional reservoirs.

03 NATURAL GAS↗
DOE OSTI2019

Design and characterization of zero magnetic field chambers for high efficiency neutron polarization transport

Several methods of polarized neutron scattering call for a zero magnetic field region to reduce magnetic field integral aberrations while preserving the neutron polarization. Though the design for large angle neutron scattering has been presented in various places, the design characterization and tuning has not been discussed before. In this report, the tuning procedure will be discussed with both neutron polarization transport and utilization of fluxgate magnetometers. As a tuning procedure, polarized neutrons are sensitive to any local field distortions along all trajectories within the beam, but the process is slow. With fluxgates, the entire region cannot be tested, but very fast and precise measurements can be made in accessible regions of interest. Furthermore, we would like to benchmark the usage of fluxgates as a fast tuning probe compared with polarization measurements made with neutrons.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Elevated levels of radiocarbon in methane dissolved in seawater reveal likely local contamination from nuclear powered vessels

Measurements of the natural radiocarbon content of methane ( 14 C-CH 4 ) dissolved in seawater and freshwater have been used to investigate sources and dynamics of methane. However, during investigations along the Atlantic, Pacific, and Arctic Ocean Margins of the United States, as well as in the North American Great Lakes, some samples revealed highly elevated 14 C-CH 4 values, as much as 4–5 times above contemporary atmospheric 14 C-CH 4 levels. Natural production of the 14 CH 4 isotopologue is too low to cause these observations nor can it explain the variations in location and depth. Numerous lab and field validation tests and blanks, as well as the relatively small number of samples that display these elevated values, all suggest that these signals are not derived from an unknown procedural issue. Here, in this work, we suggest that the byproducts of nuclear power generation include localized discharges of the 14 CH4 isotopologue into marine and aquatic environments, severely altering the measured 14 C-CH 4 isotopic signals. Since several of our sample sites are distant from on-land nuclear powerplants, we conduct further calculations concluding that the most elevated anomalies in 14 C-CH 4 likely originate with discharge from nuclear-powered vessels.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Experimental models of hepatotoxicity related to acute liver failure

Acute liver failure can be the consequence of various etiologies, with most cases arising from drug-induced hepatotoxicity in Western countries. Despite advances in this field, the management of acute liver failure continues to be one of the most challenging problems in clinical medicine. The availability of adequate experimental models is of crucial importance to provide a better understanding of this condition and to allow identification of novel drug targets, testing the efficacy of new therapeutic interventions and acting as models for assessing mechanisms of toxicity. Experimental models of hepatotoxicity related to acute liver failure rely on surgical procedures, chemical exposure or viral infection. Each of these models has a number of strengths and weaknesses. This paper specifically reviews commonly used chemical in vivo and in vitro models of hepatotoxicity associated with acute liver failure. - Highlights: • The murine APAP model is very close to what is observed in patients. • The Gal/ET model is useful to study TNFα-mediated apoptotic signaling mechanisms. • Fas receptor activation is an effective model of apoptosis and secondary necrosis. • The ConA model is a relevant model of auto-immune hepatitis and viral hepatitis. • Multiple time point evaluation needed in experimental models of acute liver injury.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Vibrational infrared and Raman spectra of polypeptides: Fragments-in-fragments within molecular tailoring approach

The present work reports the calculation of vibrational infrared (IR) and Raman spectra of large molecular systems employing molecular tailoring approach (MTA). Further, it extends the grafting procedure for the accurate evaluation of IR and Raman spectra of large molecular systems, employing a new methodology termed as Fragments-in-Fragments (FIF), within MTA. Unlike the previous MTA-based studies, the accurate estimation of the requisite molecular properties is achieved without performing any full calculations (FC). The basic idea of the grafting procedure is implemented by invoking the nearly basis-set-independent nature of the MTA-based error vis-à-vis the respective FCs. FIF has been tested out for the estimation of the above molecular properties for three isomers, viz., β-strand, 3{sub 10}- and α-helix of acetyl(alanine){sub n}NH{sub 2} (n = 10, 15) polypeptides, three conformers of doubly protonated gramicidin S decapeptide and trpzip2 protein (PDB id: 1LE1), respectively, employing BP86/TZVP, M06/6-311G**, and M05-2X/6-31G** levels of theory. For most of the cases, a maximum difference of 3 cm{sup −1} is achieved between the grafted-MTA frequencies and the corresponding FC values. Further, a comparison of the BP86/TZVP level IR and Raman spectra of α-helical (alanine){sub 20} and its N-deuterated derivative shows an excellent agreement with the existing experimental spectra. In view of the requirement of only MTA-based calculations and the ability of FIF to work at any level of theory, the current methodology provides a cost-effective solution for obtaining accurate spectra of large molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

SU-C-207B-03: A Geometrical Constrained Chan-Vese Based Tumor Segmentation Scheme for PET

Purpose: Accurate segmentation of tumor in PET is challenging when part of tumor is connected with normal organs/tissues with no difference in intensity. Conventional segmentation methods, such as thresholding or region growing, cannot generate satisfactory results in this case. We proposed a geometrical constrained Chan-Vese based scheme to segment tumor in PET for this special case by considering the similarity between two adjacent slices. Methods: The proposed scheme performs segmentation in a slice-by-slice fashion where an accurate segmentation of one slice is used as the guidance for segmentation of rest slices. For a slice that the tumor is not directly connected to organs/tissues with similar intensity values, a conventional clustering-based segmentation method under user’s guidance is used to obtain an exact tumor contour. This is set as the initial contour and the Chan-Vese algorithm is applied for segmenting the tumor in the next adjacent slice by adding constraints of tumor size, position and shape information. This procedure is repeated until the last slice of PET containing tumor. The proposed geometrical constrained Chan-Vese based algorithm was implemented in Matlab and its performance was tested on several cervical cancer patients where cervix and bladder are connected with similar activity values. The positive predictive values (PPV) are calculated to characterize the segmentation accuracy of the proposed scheme. Results: Tumors were accurately segmented by the proposed method even when they are connected with bladder in the image with no difference in intensity. The average PPVs were 0.9571±0.0355 and 0.9894±0.0271 for 17 slices and 11 slices of PET from two patients, respectively. Conclusion: We have developed a new scheme to segment tumor in PET images for the special case that the tumor is quite similar to or connected to normal organs/tissues in the image. The proposed scheme can provide a reliable way for segmenting tumors.

60 APPLIED LIFE SCIENCES↗