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All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Precise Heater Controller with rf-Biased Josephson Junctions

Paramagnetic susceptibility thermometers used in fundamental physics experiments are capable of measuring temperature changes with a precision of a part in 2 x 10(exp 10). However, heater controllers are only able to control open-loop power dissipation to about a part in 10(exp 5). We used an array of rf-biased Josephson junctions to precisely control the electrical power dissipation in a heater resistor mounted on a thermally isolated cryogenic platform. Theoretically, this method is capable of controlling the electrical power dissipation to better than a part in 10(exp 12). However, this level has not yet been demonstrated experimentally. The experiment consists of a liquid helium cell that also functions as a high-resolution PdMn thermometer, with a heater resistor mounted on it. The cell is thermally connected to a temperature-controlled cooling stage via a weak thermal link. The heater resistor is electrically connected to the array of Josephson junctions using superconducting wire. An rf-biased array of capacitively shunted Josephson junctions drives the voltage across the heater. The quantized voltage across the resistor is Vn = nf(h/2e), where h is Planck's constant, f is the array biasing frequency, e is the charge of an electron, and n is the integer quantum state of the Josephson array. This results in an electrical power dissipation on the cell of Pn = (Vn)(sup 2/R), where R is the heater resistance. The change of the quantum state of the array changes the power dissipated in the heater, which in turn, results in the change of the cell temperature. This temperature change is compared to the expected values based on the known thermal standoff resistance of the cell from the cooling stage. We will present our initial experimental results and discuss future improvements. This work has been funded by the Fundamental Physics Discipline of the Microgravity Science Office of NASA, and supported by a no-cost equipment loan from Sandia National Laboratories.

Green, Colin J.↗
DOE OSTI2015

First-principles investigation on the electronic efficiency and binding energy of the contacts formed by graphene and poly-aromatic hydrocarbon anchoring groups

The electronic efficiency and binding energy of contacts formed between graphene electrodes and poly-aromatic hydrocarbon (PAH) anchoring groups have been investigated by the non-equilibrium Green’s function formalism combined with density functional theory. Our calculations show that PAH molecules always bind in the interior and at the edge of graphene in the AB stacking manner, and that the binding energy increases following the increase of the number of carbon and hydrogen atoms constituting the PAH molecule. When we move to analyzing the electronic transport properties of molecular junctions with a six-carbon alkyne chain as the central molecule, the electronic efficiency of the graphene-PAH contacts is found to depend on the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of the corresponding PAH anchoring group, rather than its size. To be specific, the smaller is the HOMO-LUMO gap of the PAH anchoring group, the higher is the electronic efficiency of the graphene-PAH contact. Although the HOMO-LUMO gap of a PAH molecule depends on its specific configuration, PAH molecules with similar atomic structures show a decreasing trend for their HOMO-LUMO gap as the number of fused benzene rings increases. Therefore, graphene-conjugated molecule-graphene junctions with high-binding and high-conducting graphene-PAH contacts can be realized by choosing appropriate PAH anchor groups with a large area and a small HOMO-LUMO gap.

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

Impact of Thermal Scattering Law on Similarity Assessment in Light-Water or Polyethylene-Moderated Systems

A collaborative effort between Pacific Northwest National Laboratory (PNNL) and Oak Ridge National Laboratory (ORNL) is underway to provide a technical basis and methodology for the criticality safety community to use the sum of fractions (SoF) method for generating limits for mixtures of “selected actinide nuclides” included in the ANSI/ANS 8.15 standard. The PNNL scope in this project is to define a range of mixtures of 233 U, 235 U, and 239 Pu moderated with either light water or polyethylene and to examine the critical masses for these mixtures. The ORNL scope is primarily to provide validation support for these studies. More complete discussion of the project and its validation aspects will be presented at the upcoming International Conference on Nuclear Criticality Safety (ICNC) this Fall in Sendai, Japan. Clear differences in benchmark similarity to application systems as assessed by the integral parameter ck are noted in the validation studies performed as part of this project as a function of moderator. The c k value is a correlation coefficient that represents that amount of shared uncertainty in k eff due to cross sections between two systems. Individual nuclide-reaction contributions between the two systems can be simply summed to arrive at the total c k value. Specifically, the c k values for light-water–moderated solution experiments are higher for a water-moderated application than for a polyethylene-moderated application. This result is neither totally unexpected nor surprising, but the magnitude of the difference was difficult to anticipate. The TSUNAMI sequence, in the SCALE 6.2.4 code package developed by ORNL, was used to generate eigenvalues and reactivity effects with perturbation-theory based approach through sensitivity coefficients for all nuclides in the system with all reactions and energy groups. The TSUNAMI-Indices and Parameters (IP) sequence then uses the sensitivity data generated through TSUNAMI to generate relational parameters (i.e., c k ) to determine the degree of similarity between systems. One detail of the SCALE material and data implementation must be discussed at this point. Several thermal scattering laws (TSLs) are available for 1 H. SCALE uses a different nuclide ID number for each TSL; essentially, each version of 1 H is treated as a unique nuclide. For example, 1 H bound in water ( 1 H-H2O) is assigned the nuclide ID 1001, whereas 1 H bound in polyethylene (h-poly) is assigned the nuclide ID 9001001. The same cross section data are used for all reactions in 1 H, regardless of TSL, except for scattering below the TSL cutoff energy. TSUNAMI-IP treats different nuclide IDs as different nuclides; thus, no uncertainty is shared between 1 H-H2O and h-poly, despite much of the same data, including covariance data, being used for both nuclides. This presents a question: how much of the difference in assessed similarity between water- and polyethylene-moderated systems is due to the moderators, and how much is caused by the treatment of 1 H-H2O and h poly with cross section and covariance data. The extended edits generated by TSUANMI-IP allow for an investigation of this issue specifically, as well as a demonstration of the general techniques available within TSUNAMI to understand the results of the similarity assessment. This paper presents and analyzes the similarity assessment of both water- and polyethylene-moderated systems for a single benchmark: PST-002-001.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

SU-E-I-27: Estimating KERMA Area Product for CT Localizer Images

Purpose: To estimate the free-in-air KERMA-Area Product (KAP) incident on patients due to CT localizer scans for common CT exams. Methods: In-plane beam intensity profiles were measured in localizer acquisition mode using OSLs for a 64 slice MDCT scanner (Lightspeed VCT, GE Medical Systems, Waukesha WI). The z-axis beam width was measured as a function of distance from isocenter. The beam profile and width were used to calculate a weighted average air KERMA per unit mAs as a function of intercepted x-axis beam width for objects symmetric about the localizer centerline.Patient areas were measured using manually drawn regions and divided by localizer length to determine average width. Data were collected for 50 head exams (lateral localizer only), 15 head/neck exams, 50 chest exams, and 50 abdomen/pelvis exams. Mean patient widths and acquisition techniques were used to calculate the weighted average free-in-air KERMA, which was multiplied by the patient area to estimate KAP. Results: Scan technique was 120 kV tube voltage, 10 mA current, and table speed of 10 cm/s. The mean ± standard deviation values of KAP were 120 ± 11.6, 469 ± 62.6, 518 ± 45, and 763 ± 93 mGycm{sup 2} for head, head/neck, chest, and abdomen/pelvis exams, respectively. For studies with AP and lateral localizers, the AP/lateral area ratio was 1.20, 1.33, and 1.24 for the head/neck, chest, and abdomen/pelvis exams, respectively. However, the AP/lateral KAP ratios were 1.12, 1.08, and 1.07, respectively. Conclusion: Calculation of KAP in CT localizers is complicated by the non-uniform intensity profile and z-axis beam width. KAP values are similar to those for simple radiographic exams such as a chest radiograph and represent a small fraction of the x-ray exposure at CT. However, as CT doses are reduced the localizer contribution will be a more significant fraction of the total exposure.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Measuring quasar variability with Pan-STARRS1 and SDSS

We measure quasar variability using the Panoramic Survey Telescope and Rapid Response System 1 Survey (Pan-STARRS1 or PS1) and the Sloan Digital Sky Survey (SDSS) and establish a method of selecting quasars via their variability in 10{sup 4} deg{sup 2} surveys. We use 10{sup 5} spectroscopically confirmed quasars that have been well measured in both PS1 and SDSS and take advantage of the decadal timescales that separate SDSS measurements and PS1 measurements. A power law model fits the data well over the entire time range tested, 0.01-10 yr. Variability in the current PS1-SDSS data set can efficiently distinguish between quasars and nonvarying objects. It improves the purity of a griz quasar color cut from 4.1% to 48% while maintaining 67% completeness. Variability will be very effective at finding quasars in data sets with no u band and in redshift ranges where exclusively photometric selection is not efficient. We show that quasars' rest-frame ensemble variability, measured as a root mean squared in Δ magnitudes, is consistent with V(z, L, t) = A {sub 0}(1 + z){sup 0.37}(L/L {sub 0}){sup –0.16}(t/1 yr){sup 0.246}, where L {sub 0} = 10{sup 46} erg s{sup –1} and A {sub 0} = 0.190, 0.162, 0.147, or 0.141 in the g {sub P1}, r {sub P1}, i {sub P1}, or z {sub P1}filter, respectively. We also fit across all four filters and obtain median variability as a function of z, L, and λ as V(z, L, λ, t) = 0.079(1 + z){sup 0.15}(L/L {sub 0}){sup –0.2}(λ/1000 nm){sup –0.44}(t/1 yr){sup 0.246}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Resurgent transseries & Dyson–Schwinger equations

We employ resurgent transseries as algebraic tools to investigate two self-consistent Dyson–Schwinger equations, one in Yukawa theory and one in quantum electrodynamics. After a brief but pedagogical review, we derive fixed point equations for the associated anomalous dimensions and insert a moderately generic log-free transseries ansatz to study the possible strictures imposed. While proceeding in various stages, we develop an algebraic method to keep track of the transseries’ coefficients. We explore what conditions must be violated in order to stay clear of fixed point theorems to eschew a unique solution, if so desired, as we explain. An interesting finding is that the flow of data between the different sectors of the transseries shows a pattern typical of resurgence, i.e. the phenomenon that the perturbative sector of the transseries talks to the nonperturbative ones in a one-way fashion. However, our ansatz is not exotic enough as it leads to trivial solutions with vanishing nonperturbative sectors, even when logarithmic monomials are included. We see our result as a harbinger of what future work might reveal about the transseries representations of observables in fully renormalised four-dimensional quantum field theories and adduce a tentative yet to our mind weighty argument as to why one should not expect otherwise. This paper is considerably self-contained. Readers with little prior knowledge are let in on the basic reasons why perturbative series in quantum field theory eventually require an upgrade to transseries. Furthermore, in order to acquaint the reader with the language utilised extensively in this work, we also provide a concise mathematical introduction to grid-based transseries.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

SU-D-207A-04: Use of Gradient Echo Plural Contrast Imaging (GEPCI) in MR-Guided Radiation Therapy: A Feasibility Study Targeting Brain Treatment

Purpose: To implement the Gradient Echo Plural Contrast Imaging(GEPCI) technique in MRI-simulation for radiation therapy and assess the feasibility of using GEPCI images with advanced inhomogeneity correction in MRI-guided radiotherapy for brain treatment. Methods: An optimized multigradient-echo GRE sequence (TR=50ms;TE1=4ms;delta-TE=4ms;flip angle=300,11 Echoes) was developed to generate both structural (T1w and T2*w) and functional MRIs (field and susceptibility maps) from a single acquisition. One healthy subject (Subject1) and one post-surgical brain cancer patient (Subject2) were scanned on a Philips Ingenia 1.5T MRI used for radiation therapy simulation. Another healthy subject (Subject3) was scanned on a 0.35T MRI-guided radiotherapy (MR-IGRT) system (ViewRay). A voxel spread function (VSF) was used to correct the B0 inhomogeneities caused by surgical cavities and edema for Subject2. GEPCI images and standard radiotherapy planning MRIs for this patient were compared focusing the delineation of radiotherapy target region. Results: GEPCI brain images were successfully derived from all three subjects with scan times of <7 minutes. The images derived for Subjects1&2 demonstrated that GEPCI can be applied and combined into radiotherapy MRI simulation. Despite low field, T1-weighted and R2* images were successfully reconstructed for Subject3 and were satisfactory for contour and target delineation. The R2* distribution of grey matter (center=12,FWHM=4.5) and white matter (center=14.6, FWHM=2) demonstrated the feasibility for tissue segmentation and quantification. The voxel spread function(VSF) corrected surgical site related inhomogeneities for Subject2. R2* and quantitative susceptibility map(QSM) images for Subject2 can be used to quantitatively assess the brain structure response to radiation over the treatment course. Conclusion: We implemented the GEPCI technique in MRI-simulation and in MR-IGRT system for radiation therapy. The images demonstrated that it is feasible to adopt this technique in radiotherapy for structural delineation. The preliminary data also enable the opportunity for quantitative assessment of radiation response of the target region and normal tissue.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-G-TeP4-06: An Integrated Application for Radiation Therapy Treatment Plan Directives, Management, and Reporting

Purpose: With electronic medical records, patient information for the treatment planning process has become disseminated across multiple applications with limited quality control and many associated failure modes. We present the development of a single application with a centralized database to manage the planning process. Methods: The system was designed to replace current functionalities of (i) static directives representing the physician intent for the prescription and planning goals, localization information for delivery, and other information, (ii) planning objective reports, (iii) localization and image guidance documents and (iv) the official radiation therapy prescription in the medical record. Using the Eclipse Scripting Application Programming Interface, a plug-in script with an associated domain-specific SQL Server database was created to manage the information in (i)–(iv). The system’s user interface and database were designed by a team of physicians, clinical physicists, database experts, and software engineers to ensure usability and robustness for clinical use. Results: The resulting system has been fully integrated within the TPS via a custom script and database. Planning scenario templates, version control, approvals, and logic-based quality control allow this system to fully track and document the planning process as well as physician approval of tradeoffs while improving the consistency of the data. Multiple plans and prescriptions are supported along with non-traditional dose objectives and evaluation such as biologically corrected models, composite dose limits, and management of localization goals. User-specific custom views were developed for the attending physician review, physicist plan checks, treating therapists, and peer review in chart rounds. Conclusion: A method was developed to maintain cohesive information throughout the planning process within one integrated system by using a custom treatment planning management application that interfaces directly with the TPS. Future work includes quantifying the improvements in quality, safety and efficiency that are possible with the routine clinical use of this system. Supported in part by NIH-P01-CA-059827.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Crystallization Mechanism and Charge Carrier Transport in MAPLE-Deposited Conjugated Polymer Thin Films

Although spin casting and chemical surface reactions are the most common methods used for fabricating functional polymer films onto substrates, they are limited with regard to producing films of certain morphological characteristics on different wetting and nonwetting substrates. The matrix-assisted pulsed laser evaporation (MAPLE) technique offers advantages with regard to producing films of different morphologies on different types of substrates. Here, we provide a quantitative characterization, using X-ray diffraction and optical methods, to elucidate the additive growth mechanism of MAPLE-deposited poly(3-hexylthiophene) (P3HT) films on substrates that have undergone different surface treatments, enabling them to possess different wettabilities. We show that MAPLE-deposited films are composed of crystalline phases, wherein the overall P3HT aggregate size and crystallite coherence length increase with deposition time. A complete pole figure constructed from X-ray diffraction measurements reveals that in these MAPLE-deposited films, there exist two distinct crystallite populations: (i) highly oriented crystals that grow from the flat dielectric substrate and (ii) misoriented crystals that preferentially grow on top of the existing polymer layers. The growth of the highly oriented crystals is highly sensitive to the chemistry of the substrate, whereas the effect of substrate chemistry on misoriented crystal growth is weaker. The use of a self-assembled monolayer to treat the substrate greatly enhances the population and crystallite coherence length at the buried interfaces, particularly during the early stage of deposition. Furthermore, the evolution of the in-plane carrier mobilities during the course of deposition is consistent with the development of highly oriented crystals at the buried interface, suggesting that this interface plays a key role toward determining carrier transport in organic thin-film transistors.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Constructing polyatomic potential energy surfaces by interpolating diabatic Hamiltonian matrices with demonstration on green fluorescent protein chromophore

Simulating molecular dynamics directly on quantum chemically obtained potential energy surfaces is generally time consuming. The cost becomes overwhelming especially when excited state dynamics is aimed with multiple electronic states. The interpolated potential has been suggested as a remedy for the cost issue in various simulation settings ranging from fast gas phase reactions of small molecules to relatively slow condensed phase dynamics with complex surrounding. Here, we present a scheme for interpolating multiple electronic surfaces of a relatively large molecule, with an intention of applying it to studying nonadiabatic behaviors. The scheme starts with adiabatic potential information and its diabatic transformation, both of which can be readily obtained, in principle, with quantum chemical calculations. The adiabatic energies and their derivatives on each interpolation center are combined with the derivative coupling vectors to generate the corresponding diabatic Hamiltonian and its derivatives, and they are subsequently adopted in producing a globally defined diabatic Hamiltonian function. As a demonstration, we employ the scheme to build an interpolated Hamiltonian of a relatively large chromophore, para-hydroxybenzylidene imidazolinone, in reference to its all-atom analytical surface model. We show that the interpolation is indeed reliable enough to reproduce important features of the reference surface model, such as its adiabatic energies and derivative couplings. In addition, nonadiabatic surface hopping simulations with interpolation yield population transfer dynamics that is well in accord with the result generated with the reference analytic surface. With these, we conclude by suggesting that the interpolation of diabatic Hamiltonians will be applicable for studying nonadiabatic behaviors of sizeable molecules.

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

SU-D-BRD-06: Creating a Safety Net for a Fully Automated, Script Driven Electronic Medical Record

Purpose: Demonstrate the effectiveness of in-house software in ensuring EMR workflow efficiency and safety. Methods: A web-based dashboard system (WBDS) was developed to monitor clinical workflow in real time using web technology (WAMP) through ODBC (Open Database Connectivity). Within Mosaiq (Elekta Inc), operational workflow is driven and indicated by Quality Check Lists (QCLs), which is triggered by automation software IQ Scripts (Elekta Inc); QCLs rely on user completion to propagate. The WBDS retrieves data directly from the Mosaig SQL database and tracks clinical events in real time. For example, the necessity of a physics initial chart check can be determined by screening all patients on treatment who have received their first fraction and who have not yet had their first chart check. Monitoring similar “real” events with our in-house software creates a safety net as its propagation does not rely on individual users input. Results: The WBDS monitors the following: patient care workflow (initial consult to end of treatment), daily treatment consistency (scheduling, technique, charges), physics chart checks (initial, EOT, weekly), new starts, missing treatments (>3 warning/>5 fractions, action required), and machine overrides. The WBDS can be launched from any web browser which allows the end user complete transparency and timely information. Since the creation of the dashboards, workflow interruptions due to accidental deletion or completion of QCLs were eliminated. Additionally, all physics chart checks were completed timely. Prompt notifications of treatment record inconsistency and machine overrides have decreased the amount of time between occurrence and execution of corrective action. Conclusion: Our clinical workflow relies primarily on QCLs and IQ Scripts; however, this functionality is not the panacea of safety and efficiency. The WBDS creates a more thorough system of checks to provide a safer and near error-less working environment.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

TU-G-BRA-01: Assessing Radiation-Induced Reductions in Regional Lung Perfusion Following Stereotactic Radiotherapy for Lung Cancer

Purpose: The dose-dependent nature of radiation therapy (RT)-induced lung injury following hypo-fractionated stereotactic RT is unclear. We herein report preliminary results of a prospective study assessing the magnitude of RT-induced reductions in regional lung perfusion following hypo-fractionated stereotactic RT. Methods: Four patients undergoing hypo-fractionated stereotactic lung RT (SBRT: 12 Gy x 4 fractions or 10 Gy x 5 fractions) had a pre-treatment SPECT (single-photon emission computed tomography) perfusion scan providing a 3D map of regional lung perfusion. Scans were repeated 3–6 months post-treatment. Pre- and post SPECT scans were registered to the planning CT scan (and hence the 3D dose data). Changes in regional perfusion (counts per cc on the pre-post scans) were computed in regions of the lung exposed to different doses of radiation (in 5 Gy intervals), thus defining a dose-response function. SPECT scans were internally normalized to the regions receiving <5 Gy. Results: At 3 months post-RT, the changes in perfusion are highly variable. At 6 months, there is a consistent dose-dependent reduction in regional perfusion. The average percent decline in regional perfusion was 10% at 15–20 Gy, 20% at 20–25 Gy, and 30% at 25–30 Gy representing a relatively linear dose response with an approximate 2% reduction per Gray for doses in excess of 10 Gy. There was a subtle increase in perfusion in the lung receiving <10 Gy. Conclusion: Hypo-fractionated stereotactic RT appears to cause a dose-dependent reduction in regional lung perfusion. There appears to be a threshold effect with no apparent perfusion loss at doses <10 Gy, though this might be in part due to the normalization technique used. Additional data is needed from a larger number of patients to better assess this issue. This sort of data can be used to assist optimizing RT treatment plans that minimize the risk of lung injury. Partly supported by the NIH (CA69579) and the Lance Armstrong Foundation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Recent publications from the Alzheimer's Disease Neuroimaging Initiative: Reviewing progress toward improved AD clinical trials

Introduction The Alzheimer's Disease Neuroimaging Initiative (ADNI) has continued development and standardization of methodologies for biomarkers and has provided an increased depth and breadth of data available to qualified researchers. This review summarizes the over 400 publications using ADNI data during 2014 and 2015. Methods We used standard searches to find publications using ADNI data. Results (1) Structural and functional changes, including subtle changes to hippocampal shape and texture, atrophy in areas outside of hippocampus, and disruption to functional networks, are detectable in presymptomatic subjects before hippocampal atrophy; (2) In subjects with abnormal β‐amyloid deposition (Aβ+), biomarkers become abnormal in the order predicted by the amyloid cascade hypothesis; (3) Cognitive decline is more closely linked to tau than Aβ deposition; (4) Cerebrovascular risk factors may interact with Aβ to increase white‐matter (WM) abnormalities which may accelerate Alzheimer's disease (AD) progression in conjunction with tau abnormalities; (5) Different patterns of atrophy are associated with impairment of memory and executive function and may underlie psychiatric symptoms; (6) Structural, functional, and metabolic network connectivities are disrupted as AD progresses. Models of prion‐like spreading of Aβ pathology along WM tracts predict known patterns of cortical Aβ deposition and declines in glucose metabolism; (7) New AD risk and protective gene loci have been identified using biologically informed approaches; (8) Cognitively normal and mild cognitive impairment (MCI) subjects are heterogeneous and include groups typified not only by “classic” AD pathology but also by normal biomarkers, accelerated decline, and suspected non‐Alzheimer's pathology; (9) Selection of subjects at risk of imminent decline on the basis of one or more pathologies improves the power of clinical trials; (10) Sensitivity of cognitive outcome measures to early changes in cognition has been improved and surrogate outcome measures using longitudinal structural magnetic resonance imaging may further reduce clinical trial cost and duration; (11) Advances in machine learning techniques such as neural networks have improved diagnostic and prognostic accuracy especially in challenges involving MCI subjects; and (12) Network connectivity measures and genetic variants show promise in multimodal classification and some classifiers using single modalities are rivaling multimodal classifiers. Discussion Taken together, these studies fundamentally deepen our understanding of AD progression and its underlying genetic basis, which in turn informs and improves clinical trial design.

Weiner, Michael W.↗
DOE OSTI2025

Assessing the cumulative effects of nearshore habitat restoration actions for multiple populations of juvenile salmon in Whidbey Basin, Washington: foundation and approach for synthesis and evaluation

Ecosystem restoration is a common tool for re-establishing ecosystem processes, structures, and functions to improve biodiversity and services in coastal and estuarine ecosystems. In the Salish Sea, salmon habitats have been fragmented, reduced in size, and diminished in quality, and the ecosystem processes that form and sustain these habitats have been degraded and disrupted as well. This loss is especially prevalent in estuaries, where up to 90% of former salmon habitat has been lost or compromised. Salmon species are integral to the identities and cultures of people in the Pacific Northwest, yet salmon abundances remain at historic lows, especially in urbanized areas. Recent investments in restoration are creating rearing habitat and repairing lost ecosystem function. However, restoration efforts in this region have largely proceeded at the site scale, with less attention to big-picture thinking regarding how restoration will effectively recover degraded or lost habitats for target species. As a result, no landscape-scale evaluation program exists, and the cumulative benefits of multiple interventions are unknown. We describe innovative methods for science synthesis related to the evaluation of cumulative effects of ecosystem restoration for Pacific salmon, using years of existing, but disparate data. Building from previous work on cumulative effects evaluation and incorporating a hierarchy of hypotheses approach, we propose using causal inference across numerous hypotheses in a framework to assess the cumulative benefits to Pacific salmon from multiple estuarine restoration projects. We present the framework as a method that can be used to address many complex questions and provide examples from the Salish Sea where the approach is being implemented. The framework draws on science synthesis from numerous fields and uses a hierarchy of hypotheses, causal analysis at multiple scales, and a new hierarchy of synthesis for assessing multiple lines of evidence documenting restoration effects on Pacific salmon. We propose causal inference to synthesize dissimilar data streams, in our case, to identify various manifestations of cumulative effects of restoration and benefits to salmon, and to further inform restoration and recovery planning. A unifying framework would allow for the detection of thresholds at which restoration provides measurable improvement and would greatly advance understanding of the effects of restoration on ecosystems.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2006

Leveraging Existing Mission Tools in a Re-Usable, Component-Based Software Environment

Emerging methods in component-based software development offer significant advantages but may seem incompatible with existing mission operations applications. In this paper we relate our positive experiences integrating existing mission applications into component-based tools we are delivering to three missions. In most operations environments, a number of software applications have been integrated together to form the mission operations software. In contrast, with component-based software development chunks of related functionality and data structures, referred to as components, can be individually delivered, integrated and re-used. With the advent of powerful tools for managing component-based development, complex software systems can potentially see significant benefits in ease of integration, testability and reusability from these techniques. These benefits motivate us to ask how component-based development techniques can be relevant in a mission operations environment, where there is significant investment in software tools that are not component-based and may not be written in languages for which component-based tools even exist. Trusted and complex software tools for sequencing, validation, navigation, and other vital functions cannot simply be re-written or abandoned in order to gain the advantages offered by emerging component-based software techniques. Thus some middle ground must be found. We have faced exactly this issue, and have found several solutions. Ensemble is an open platform for development, integration, and deployment of mission operations software that we are developing. Ensemble itself is an extension of an open source, component-based software development platform called Eclipse. Due to the advantages of component-based development, we have been able to vary rapidly develop mission operations tools for three surface missions by mixing and matching from a common set of mission operation components. We have also had to determine how to integrate existing mission applications for sequence development, sequence validation, and high level activity planning, and other functions into a component-based environment. For each of these, we used a somewhat different technique based upon the structure and usage of the existing application.

Greene, Kevin↗
DOE OSTI2016

SU-F-J-85: Evaluation of the Velocity Deformable Image Registration Algorithm

Purpose: To perform validation and commissioning of a commercial deformable image registration (DIR) algorithm (Velocity, Varian Medical Systems) for numerous clinical sites using single and multi-modality images. Methods: In this retrospective study, the DIR algorithm was evaluated for 10 patients in each of the following body sites: head and neck (HN), prostate, liver, and gynecological (GYN). HN DIRs were evaluated from planning (p)CT to re-pCT and pCTs to daily CBCTs using dice similarity coefficients (DSC) of corresponding anatomical structures. Prostate DIRs were evaluated from pCT to CBCTs using DSC and target registration error (TRE) of implanted RF beacons within the prostate. Liver DIRs were evaluated from pMR to pCT using DSC and TRE of vessel bifurcations. GYN DIRs were evaluated between fractionated brachytherapy MRIs using DSC of corresponding anatomical structures. Results: Analysis to date has given average DSCs for HN pCT-to-(re)pCT DIR for the brainstem, cochleas, constrictors, spinal canal, cord, esophagus, larynx, parotids, and submandibular glands as 0.88, 0.65, 0.67, 0.91, 0.77, 0.69, 0.77, 0.87, and 0.71, respectively. Average DSCs for HN pCT-to-CBCT DIR for the constrictors, spinal canal, esophagus, larynx, parotids, and submandibular glands were 0.64, 0.90, 0.62, 0.82, 0.75, and 0.69, respectively. For prostate pCT-to-CBCT DIR the DSC for the bladder, femoral heads, prostate, and rectum were 0.71, 0.82, 0.69, and 0.61, respectively. Average TRE using implanted beacons was 3.35 mm. For liver pCT-to-pMR, the average liver DSC was 0.94 and TRE was 5.26 mm. For GYN MR-to-MR DIR the DSC for the bladder, sigmoid colon, GTV, and rectum were 0.79, 0.58, 0.67, and 0.76, respectively. Conclusion: The Velocity DIR algorithm has been evaluated over a number of anatomical sites. This work functions to document the uncertainties in the DIR in the commissioning process so that these can be accounted for in the development of downstream clinical processes. This work was supported in part by a co-development agreement with Varian Medical Systems.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Large-scale molecular dynamics simulations of TiN/TiN(001) epitaxial film growth

Large-scale classical molecular dynamics simulations of epitaxial TiN/TiN(001) thin film growth at 1200 K are carried out using incident flux ratios N/Ti = 1, 2, and 4. The films are analyzed as a function of composition, island size distribution, island edge orientation, and vacancy formation. Results show that N/Ti = 1 films are globally understoichiometric with dispersed Ti-rich surface regions which serve as traps to nucleate 111-oriented islands, leading to local epitaxial breakdown. Films grown with N/Ti = 2 are approximately stoichiometric and the growth mode is closer to layer-by-layer, while N/Ti = 4 films are stoichiometric with N-rich surfaces. As N/Ti is increased from 1 to 4, island edges are increasingly polar, i.e., 110-oriented, and N-terminated to accommodate the excess N flux, some of which is lost by reflection of incident N atoms. N vacancies are produced in the surface layer during film deposition with N/Ti = 1 due to the formation and subsequent desorption of N{sub 2} molecules composed of a N adatom and a N surface atom, as well as itinerant Ti adatoms pulling up N surface atoms. The N vacancy concentration is significantly reduced as N/Ti is increased to 2; with N/Ti = 4, Ti vacancies dominate. Overall, our results show that an insufficient N/Ti ratio leads to surface roughening via nucleation of small dispersed 111 islands, whereas high N/Ti ratios result in surface roughening due to more rapid upper-layer nucleation and mound formation. The growth mode of N/Ti = 2 films, which have smoother surfaces, is closer to layer-by-layer.

42 ENGINEERING↗
DOE OSTI2025

Stable single-site organonickel catalyst preferentially hydrogenolyses branched polyolefin C–C bonds

Current methods of processing accumulated polyolefin waste typically require harsh conditions, precious metals or high metal loadings to achieve appreciable activities. Here, in this work, we examined supported, single-site organonickel catalysts for polyolefin upcycling. Chemisorption of Ni(COD) 2 (COD, 1,5-cyclooctadiene) onto Brønsted acidic sulfated alumina (AlS) yields a highly electrophilic Ni(I) precatalyst, AlS/Ni(COD) 2 , which is converted under H 2 to the active AlS/Ni II H catalyst. This single-site system exhibits unique hydrogenolysis selectivity that favours cleaving branched polyolefin C–C linkages, enabling the hydrogenolytic separation of polyethylene and isotactic polypropylene (iPP) mixtures. Moreover, AlS/Ni II H remains highly selective and active for hydrogenolysis of iPP admixed with polyvinyl chloride, and the spent catalyst can be repeatedly regenerated by AlEt3 treatment. Experimental mechanistic analysis and density functional theory modelling reveal a turnover-limiting C–C scission pathway featuring β-alkyl transfer and strong olefin binding. These results highlight the potential of nickel-based systems for the selective upcycling of complex plastic waste streams.

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