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DOE OSTI2013

Reversible simulations of elastic collisions

Consider a system of N identical hard spherical particles moving in a d-dimensional box and undergoing elastic, possibly multi-particle, collisions. We develop a new algorithm that recovers the pre-collision state from the post-collision state of the system, across a series of consecutive collisions, \textit{with essentially no memory overhead}. The challenge in achieving reversibility for an n-particle collision (where, in general, n<< N) arises from the presence of nd-d-1 degrees of freedom (arbitrary angles) during each collision, as well as from the complex geometrical constraints placed on the colliding particles. To reverse the collisions in a traditional simulation setting, all of the particular realizations of these degrees of freedom (angles) during the forward simulation must be tracked. This requires memory proportional to the number of collisions, which grows very fast with N and d, thereby severely limiting the \textit{de facto} applicability of the scheme. This limitation is addressed here by first performing a pseudo-randomization of angles, which ensures determinism in the reverse path for any values of n and d. To address the more difficult problem of geometrical and dynamic constraints, a new approach is developed which correctly samples the constrained phase space. Upon combining the pseudo-randomization with correct phase space sampling, perfect reversibility of collisions is achieved, as illustrated for n<=3, d=2, and n=2, d=3. This result enables, for the first time, reversible simulations of elastic collisions with essentially zero memory accumulation. In principle, the approach presented here could be generalized to larger values of n, which would be of definite interest for molecular dynamics simulations at high densities.

Perumalla, Kalyan S.↗

DOE OSTI2018

Power Take-off System for Marine Renewable Devices

The Power Take-off (PTO) System for Marine Renewable Devices (Project) envisioned the design, manufacture and testing of a generator that would ultimately be suitable for fully flooded seawater operation. This would require a generator design and bearing system capable of operating in the presence of seawater without corrosion. The original generator concept design focused on a switched reluctance electromagnetic design for the generator with the understanding that the switched reluctance design would be more robust and tolerant of a seawater medium. A trade study was conducted to prove that hypothesis, but the results of the study indicated that there was no benefit to adopting a switched reluctance design over a more conventional synchronous permanent magnet design. In addition, the novelty of the switched reluctance design added more technical risk to the Project than was warranted. ORPC’s cost of energy analyses pointed to reliability as being the most critical factor for achieving Project systems performance advancement (SPA) metrics. Consequently, the choice of a permanent magnet (PM) machine design over a potentially less reliable switched reluctance design was necessary to achieve the Project results. As a result, ORPC determined that a PM design was a more appropriate design to achieve the Project goals and ORPC selected a highly qualified PM generator firm for the design, manufacture and factory testing of the generator. The factory acceptance test (FAT) of the generator took place on March 20-22, 2017 and all tests were successfully passed. Developing a design for a driveline as part of the PTO system required a full understanding of the loads and operating conditions expected. Detailed analyses for developing turbine loads and subsequent definition of bearing specifications were performed using various analytical methods. Two candidate bearing designs were proposed as part of the Project. After initial design work had been completed, ORPC designed a representative full-scale driveline to validate the detailed design of the advanced driveline components. Full-scale components were manufactured, instrumented and tested, simulating actual system parameters. This full-scale bearing test was conducted at the University of Maine Advanced Structures and Composites Laboratory. The purpose of this test was to characterize the frictional losses associated with bearings and test the suitability and functionality of some commercially available shaft couplings and expansion bushings in cross-flow turbine drivelines. In parallel with component testing and dynamometer testing of the PTO system, ORPC performed design work to demonstrate how the advanced PTO system will be integrated with all ORPC turbine generator units (TGUs). The work would focus primarily on the TidGen® TGU and assess how the advanced PTO would be integrated into TidGen® 001 or other units, then field-deployed and tested in an open water environment under actual operational conditions. In addition to the benefits provided to the MHK industry in general, and ORPC in particular, the Project provided benefits to the general public, including the following: • Increased general awareness of the potential for generation of electricity from ocean energy resources • Demonstrated continuing advancements in the commercialization of MHK technologies, making them more likely to contribute to the electricity generation supply in America in the coming years • Continued awareness of the local economic benefits from the MHK industry through job creation and local spending • Confirmation of a path to improvements in availability, power-to-weight ratio (PWR) and reduction in levelized cost of energy (LCOE). All Project tasks were completed, and the Project objectives were accomplished. All project milestones and deliverables were met. The designs, methodologies, practices, testing, data, analysis and lessons learned from the Project are a step forward in the development of the U.S. MHK industry and provide a sound basis for ultimate commercialization of ORPC’s power systems. Based on the what was learned and demonstrated during the Project, ORPC has determined that the ORPC power systems have the potential of accelerating the commercialization of tidal and ocean current MHK power systems.

16 TIDAL AND WAVE POWER↗

DOE OSTI2016

Structural support bracket for gas flow path

A structural support system is provided in a can annular gas turbine engine having an arrangement including a plurality of integrated exit pieces (IEPs) forming an annular chamber for delivering gases from a plurality of combustors to a first row of turbine blades. A bracket structure is connected between an IEP and an inner support structure on the engine. The bracket structure includes an axial bracket member attached to an IEP and extending axially in a forward direction. A transverse bracket member has an end attached to the inner support structure and extends circumferentially to a connection with a forward end of the axial bracket member. The transverse bracket member provides a fixed radial position for the forward end of the axial bracket member and is flexible in the axial direction to permit axial movement of the axial bracket member.

42 ENGINEERING↗

DOE OSTI2012

Integrating biological knowledge into variable selection: an empirical Bayes approach with an application in cancer biology

Background: An important question in the analysis of biochemical data is that of identifying subsets of molecular variables that may jointly influence a biological response. Statistical variable selection methods have been widely used for this purpose. In many settings, it may be important to incorporate ancillary biological information concerning the variables of interest. Pathway and network maps are one example of a source of such information. However, although ancillary information is increasingly available, it is not always clear how it should be used nor how it should be weighted in relation to primary data. Results: We put forward an approach in which biological knowledge is incorporated using informative prior distributions over variable subsets, with prior information selected and weighted in an automated, objective manner using an empirical Bayes formulation. We employ continuous, linear models with interaction terms and exploit biochemically-motivated sparsity constraints to permit exact inference. We show an example of priors for path way and network-based information and illustrate our proposed method on both synthetic response data and by an application to cancer drug response data. Comparisons are also made to alternative Bayesian and frequentist penalised-likelihood methods for incorporating network-based information. Conclusions: The empirical Bayes method proposed here can aid prior elicitation for Bayesian variable selection studies and help to guard against mis-specification of priors. Empirical Bayes, together with the proposed pathway-based priors, results in an approach with a competitive variable selection performance. In addition, the overall procedure is fast, deterministic, and has very few user-set parameters, yet is capable of capturing interplay between molecular players. The approach presented is general and readily applicable in any setting with multiple sources of biological prior knowledge.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2011

Retrievals of cloud optical depth and effective radius from Thin-Cloud Rotating Shadowband Radiometer measurements

A Thin-Cloud Rotating Shadowband Radiometer (TCRSR) was developed and deployed in a field test at the Atmospheric Radiation Measurement Climate Research Facility's Southern Great Plains site. The TCRSR measures the forward-scattering lobe of the direct solar beam (i.e., the solar aureole) through an optically thin cloud (optical depth < 8). We applied the retrieval algorithm of Min and Duan (2005) to the TCRSR measurements of the solar aureole to derive simultaneously the cloud optical depth (COD) and cloud drop effective radius (DER), subsequently inferring the cloud liquid-water path (LWP). After careful calibration and preprocessing, our results indicate that the TCRSR is able to retrieve simultaneously these three properties for optically thin water clouds. Colocated instruments, such as the MultiFilter Rotating Shadowband Radiometer (MFRSR), atmospheric emitted radiance interferometer (AERI), and Microwave Radiometer (MWR), are used to evaluate our retrieval results. The relative difference between retrieved CODs from the TCRSR and those from the MFRSR is less than 5%. The distribution of retrieved LWPs from the TCRSR is similar to those from the MWR and AERI. The differences between the TCRSR-based retrieved DERs and those from the AERI are apparent in some time periods, and the uncertainties of the DER retrievals are discussed in detail in this article.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Thin-film GaN Schottky diodes formed by epitaxial lift-off

The performance of thin-film GaN Schottky diodes fabricated using a large-area epitaxial lift-off (ELO) process is reported in this work. Comparison of the device characteristics before and after lift-off processing reveals that the Schottky barrier height remains unchanged by the liftoff processing and is consistent with expectations based on metal-semiconductor work function differences, with a barrier height of approximately 1 eV obtained for Ni/Au contacts on n− GaN. However, the leakage current in both reverse and low-forward-bias regimes is found to improve significantly after ELO processing. Likewise, the ideality factor of the Schottky diodes also improves after ELO processing, decreasing from n = 1.12–1.18 before ELO to n = 1.04–1.10 after ELO. A possible explanation for the performance improvement obtained for Schottky diodes after substrate removal by ELO processing is the elimination of leakage paths consisting of vertical leakage along threading dislocations coupled with lateral conduction through the underlying n+ buffer layer that is removed in the ELO process. Epitaxial liftoff with GaN may enable significant improvement in device performance and economics for GaN-based electronics and optoelectronics.

Wang, Jingshan↗

DOE OSTI2021

Long-range structural defects by pathogenic mutations in most severe glucose-6-phosphate dehydrogenase deficiency

Glucose-6-phosphate dehydrogenase (G6PD) deficiency is the most common blood disorder, presenting multiple symptoms, including hemolytic anemia. It affects 400 million people worldwide, with more than 160 single mutations reported in G6PD. The most severe mutations (about 70) are classified as class I, leading to more than 90% loss of activity of the wild-type G6PD. The crystal structure of G6PD reveals these mutations are located away from the active site, concentrating around the noncatalytic NADP + -binding site and the dimer interface. However, the molecular mechanisms of class I mutant dysfunction have remained elusive, hindering the development of efficient therapies. To resolve this, we performed integral structural characterization of five G6PD mutants, including four class I mutants, associated with the noncatalytic NADP + and dimerization, using crystallography, small-angle X-ray scattering (SAXS), cryogenic electron microscopy (cryo-EM), and biophysical analyses. Comparisons with the structure and properties of the wild-type enzyme, together with molecular dynamics simulations, bring forward a universal mechanism for this severe G6PD deficiency due to the class I mutations. We highlight the role of the noncatalytic NADP + -binding site that is crucial for stabilization and ordering two β-strands in the dimer interface, which together communicate these distant structural aberrations to the active site through a network of additional interactions. This understanding elucidates potential paths for drug development targeting G6PD deficiency.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Validation of the ESPRESSO wavelength calibration using iodine absorption cell spectra

ABSTRACT High-quality wavelength calibration is crucial for science cases like radial-velocity studies of exoplanets, the search for a possible variation of fundamental constants, and the redshift drift experiment. However, for state-of-the-art spectrographs, it has become difficult to verify the wavelength calibration on sky because no astrophysical source provides spectra with sufficiently stable or accurate wavelength information. We therefore propose to use iodine absorption cells to validate the wavelength calibration. Observing a bright and featureless star through the iodine cell emulates an astrophysical target with exactly known spectral features that can be analysed like any other science target, allowing to verify the wavelength calibration derived from the internal calibration sources and to identify systematics in the data processing. As demonstration, we temporarily installed an $\mathrm{I_2}$ absorption cell at ESPRESSO. Employing a full forward modelling approach of the $\mathrm{I_2}$ spectrum, including the instrumental line-spread function, we demonstrate wavelength calibration accuracy at the level of a few $\mathrm{m\,s^{-1}}$. We also show that wavelength measurements do depend on the geometry of the light-injection into the spectrograph fibers. This highlights the importance of probing exactly the same light path as science targets, something not possible with internal calibration sources alone. We also demonstrate excellent radial-velocity stability at the ${{< 20\, \mathrm{cm\,s^{-1}}}}$ level in a full end-to-end fashion, from sky to data product. Our study therefore showcases the great potential of absorption cells for the verification and long-term monitoring of the wavelength calibration as well as the unique insights they can provide.

Schmidt, Tobias M. (ORCID:0000000248337273)↗

DOE OSTI2012

Phoebus: Network Middleware for Next-Generation Network Computing

The Phoebus project investigated algorithms, protocols, and middleware infrastructure to improve end-to-end performance in high speed, dynamic networks. The Phoebus system essentially serves as an adaptation point for networks with disparate capabilities or provisioning. This adaptation can take a variety of forms including acting as a provisioning agent across multiple signaling domains, providing transport protocol adaptation points, and mapping between distributed resource reservation paradigms and the optical network control plane. We have successfully developed the system and demonstrated benefits. The Phoebus system was deployed in Internet2 and in ESnet, as well as in GEANT2, RNP in Brazil and over international links to Korea and Japan. Phoebus is a system that implements a new protocol and associated forwarding infrastructure for improving throughput in high-speed dynamic networks. It was developed to serve the needs of large DOE applications on high-performance networks. The idea underlying the Phoebus model is to embed Phoebus Gateways (PGs) in the network as on-ramps to dynamic circuit networks. The gateways act as protocol translators that allow legacy applications to use dedicated paths with high performance.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2013

ON THE ORIGIN OF > 10 GeV PHOTONS IN GAMMA-RAY BURST AFTERGLOWS

Fermi/LAT has detected long-lasting high-energy photons (>100 MeV) from gamma-ray bursts (GRBs), with the highest energy photons reaching about 100 GeV. One proposed scenario is that they are produced by high-energy electrons accelerated in GRB forward shocks via synchrotron radiation. We study the maximum synchrotron photon energy in this scenario, considering the properties of the microturbulence magnetic fields behind the shock, as revealed by recent particle-in-cell simulations and theoretical analyses of relativistic collisionless shocks. Due to the small-scale nature of the microturbulent magnetic field, the Bohm acceleration approximation, in which the scattering mean free path is equal to the particle Larmor radius, breaks down at such high energies. This effect leads to a typical maximum synchrotron photon of a few GeV at 100 s after the burst and this maximum synchrotron photon energy decreases quickly with time. We show that the fast decrease of the maximum synchrotron photon energy leads to a fast decay of the synchrotron flux. The 10-100 GeV photons detected after the prompt phase cannot be produced by the synchrotron mechanism. They could originate from the synchrotron self-Compton emission of the early afterglow if the circumburst density is sufficiently large, or from the external inverse Compton process in the presence of central X-ray emission, such as X-ray flares and prompt high-latitude X-ray emission.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Influence of phonon reservoir on photon blockade in a driven quantum dot-cavity system

We theoretically investigate the influence of the phonon bath on photon blockade in a simultaneously driven dot-cavity system. An optimal condition for avoiding two-photon excitation of a cavity field is put forward which can be achieved by modulating the phase difference and the strengths of the driving fields. The second-order correlation function and the mean photon number of the cavity field are discussed. In the absence of phonon effect, the strong photon blockade in a moderate quantum dot (QD)-cavity coupling regime occurs, which can be attributed to the destructive quantum interference arisen from different transition paths induced by simultaneously driving the dressed QD-cavity system. The participation of acoustic-phonon reservoir produces new transition channels for the QD-cavity system, which leads to the damage of destructive interference. As a result, the photon blockade effect is hindered when taking the electron-phonon interaction into account. It is also found that the temperature of the phonon reservoir is disadvantageous for the generation of photon blockade.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Panel Session 11: Featured Country Canada - Remediation of Contaminated Sites

Canada has several unique sites requiring environmental remediation of radiological contaminants. This panel was designed to outline the remediation of contaminated sites across Canada from several perspectives. Remote legacy uranium mining operations, small scale residential locations, and large impacted soil sites all pose different challenges, however there are some common solutions and keys to success. This panel addressed several of those challenges and provided lessons learned on how to successfully plan and execute large scale environmental remediation in both remote and residential locations. This panel focused on the cleaning up several contaminated sites in Canada and monitoring the long-term performance of sites that have already been remediated. Panelists addressed the technical and social challenges associated with various cleanup initiatives North of the 49. Parallel and the solutions that have been adopted to enable these projects to move forward. The panel offered the perspectives of owners, contractors and regulators on current projects and how they are leveraging past experience and learning from others to ensure future undertakings are successful. Presentations proposed include: 1 - Regulating Environmental Remediation in Canada (Michael Rinker, Canadian Nuclear Safety Commission (Canada)); 2 - Integration of Local Knowledge and Engagement/Capacity Building Legacy Uranium Mine Sites (Joe Muldoon, Saskatchewan Research Council (Canada)); 3 - The Path to Institutional Control - Safe, Secure and Stable (R. Liam Mooney, Cameco Corporation (Canada)); 4 - Port Hope Area Initiative: Project Challenges (Scott Parnell, Canadian Nuclear Laboratories (Canada))

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Universal dwell time optimization for deterministic optics fabrication

Computer-Controlled Optical Surfacing (CCOS) has been greatly developed and widely used for precision optical fabrication in the past three decades. It relies on robust dwell time solutions to determine how long the polishing tools must dwell at certain points over the surfaces to achieve the expected forms. However, as dwell time calculations are modeled as ill-posed deconvolution, it is always non-trivial to reach a reliable solution that 1) is non-negative, since CCOS systems are not capable of adding materials, 2) minimizes the residual in the clear aperture 3) minimizes the total dwell time to guarantee the stability and efficiency of CCOS processes, 4) can be flexibly adapted to different tool paths, 5) the parameter tuning of the algorithm is simple, and 6) the computational cost is reasonable. In this study, we propose a novel Universal Dwell time Optimization (UDO) model that universally satisfies these criteria. First, the matrix-based discretization of the convolutional polishing model is employed so that dwell time can be flexibly calculated for arbitrary dwell points. Second, UDO simplifies the inverse deconvolution as a forward scalar optimization for the first time, which drastically increases the solution stability and the computational efficiency. Finally, the dwell time solution is improved by a robust iterative refinement and a total dwell time reduction scheme. The superiority and general applicability of the proposed algorithm are verified on the simulations of different CCOS processes. A real application of UDO in improving a synchrotron X-ray mirror using Ion Beam Figuring (IBF) is then demonstrated. The simulation indicates that the estimated residual in the 92.3 mm × 15.7 mm CA can be reduced from 6.32 nm Root Mean Square (RMS) to 0.20 nm RMS in 3.37 min. After one IBF process, the measured residual in the CA converges to 0.19 nm RMS, which coincides with the simulation.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Using a 1D Radially Symmetric Coda Envelope Model for Robust Moment Magnitude ( M w ) Estimation in Iraq’s Tectonically Diverse Zones

Robust estimation of moment magnitude (M w ) can be challenging for Iraq due to the strong lateral heterogeneity across diverse tectonic zones. We aim to improve moment magnitude estimation by investigating the reliability of using a 1D coda envelope model in diverse tectonic zones of different lateral effects and offer a way forward for reliable estimates of M w for small events that are difficult to waveform model. Iraq comprises two main tectonic zones: (1) the Outer platform, consisting of the northwestern Zagros fold-thrust belt and the Mesopotamian foredeep, and (2) the Inner Arabian platform which is overlain by the Iraqi desert. A simple 1D coda envelope model was used because coda waves have a low sensitivity to the source and path heterogeneity. Three separate coda calibrations were conducted to investigate the robustness of a single 1D calibration to fit the country: Whole-region calibration, Zagros calibration, and Mesopotamia calibration. In the whole-region calibration, we used stations from both the Zagros and Mesopotamia zones. In the two other calibration models, we used only stations that were in those particular zones. Ground-truth reference spectra derived from the coda spectral ratio method were used to constrain high-frequency site terms. There was no drastic difference when comparing the moment magnitudes calculated from the waveform modeling and the three calibration models. The results show that the 1D coda envelope model is a reliable method even for a region with diverse tectonic zones. Therefore, we recommend using the whole-region calibration model for moment magnitude estimation that provides more complete path coverage and avoids biases introduced by path correction failures. The proposed calibration is a fundamental step in updating the comprehensive earthquake catalog and probabilistic seismic hazard assessments for Iraq.

58 GEOSCIENCES↗

DOE OSTI2019

Transient and Steady-State Inverse Problems in Sierra/Aria

Inverse problems arise in a wide range of applications, whenever unknown model parameters cannot be measured directly. Instead, the unknown parameters are estimated using experimental data and forward simulations. Thermal inverse problems, such as material characterization problems, are often large-scale and transient. Therefore, they require intrusive adjoint-based gradient implementations in order to be solved efficiently. The capability to solve large-scale transient thermal inverse problems using an adjoint-based approach was recently implemented in SNL Sierra Mechanics, a massively parallel capable multiphysics code suite. This report outlines the theory, optimization formulation, and path taken to implement thermal inverse capabilities in Sierra within a unit test framework. The capability utilizes Sierra/Aria and Sierra/Fuego data structures, the Rapid Optimization Library, and an interface to the Sierra/InverseOpt library. The existing Sierra/Aria time integrator is leveraged to implement a time-dependent adjoint solver.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Cloud Optical Properties from the Multifilter Shadowband Radiometer (MFRSRCLDOD). An ARM Value-Added Product

The microphysical properties of clouds play an important role in studies of global climate change. Observations from satellites and surface-based systems have been used to infer cloud optical depth and effective radius. Min and Harrison (1996) developed an inversion method to infer the optical depth of liquid water clouds from narrow band spectral Multifilter Rotating Shadowband Radiometer (MFRSR) measurements (Harrison et al. 1994). Their retrieval also uses the total liquid water path (LWP) measured by a microwave radiometer (MWR) to obtain the effective radius of the warm cloud droplets. Their results were compared with Geostationary Operational Environmental Satellite (GOES) retrieved values at the Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) site (Min and Harrison 1996). Min et al. (2003) also validated the retrieved cloud optical properties against in situ observations, showing that the retrieved cloud effective radius agreed well with the in situ forward scattering spectrometer probe observations. The retrieved cloud optical properties from Min et al. (2003) were used also as inputs to an atmospheric shortwave model, and the computed fluxes were compared with surface pyranometer observations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Additive manufacturing power map to mitigate defects

A laser powder bed fusion additive manufacturing system for producing a part by creating a power map that is an intelligent feed forward model to control the laser powder bed fusion additive manufacturing for producing the part and using the power map to control the laser powder bed fusion additive manufacturing for producing the part. This includes an apparatus for producing a part including a powder bed, a laser that produces a laser beam, a proportional integral derivative controller that creates a power map that describes laser power requirements as the laser moves along a path, wherein the laser power requirements prevent defects in the part.

Khairallah, Saad A.↗

DOE OSTI2022

Additive manufacturing power map to mitigate overhang structure

Khairallah, Saad A.↗