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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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DOE OSTI2023

Workflow for High-throughput Screening of Enzyme Mutant Libraries Using Matrix-assisted Laser Desorption/Ionization Mass Spectrometry Analysis of Escherichia coli Colonies

High-throughput molecular screening of microbial colonies and DNA libraries are critical procedures that enable applications such as directed evolution, functional genomics, microbial identification, and creation of engineered microbial strains to produce high-value molecules. A promising chemical screening approach is the measurement of products directly from microbial colonies via optically guided matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS). Measuring the compounds from microbial colonies bypasses liquid culture with a screen that takes approximately 5 s per sample. We describe a protocol combining a dedicated informatics pipeline and sample preparation method that can prepare up to 3,000 colonies in under 3 h. The screening protocol starts from colonies grown on Petri dishes and then transferred onto MALDI plates via imprinting. The target plate with the colonies is imaged by a flatbed scanner and the colonies are located via custom software. The target plate is coated with MALDI matrix, MALDI-MS analyzes the colony locations, and data analysis enables the determination of colonies with the desired biochemical properties. This workflow screens thousands of colonies per day without requiring additional automation. The wide chemical coverage and the high sensitivity of MALDI-MS enable diverse screening projects such as modifying enzymes and functional genomics surveys of gene activation/inhibition libraries.

Choe, Kisurb↗

DOE OSTI2015

An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H₂O) m , m=2-6, 8, 11, 16 and 17

We report MP2 and CCSD(T) binding energies with basis sets up to pentuple zeta quality for the m = 2-6, 8 clusters. Or best CCSD(T)/CBS estimates are -4.99 kcal/mol (dimer), -15.77 kcal/mol (trimer), -27.39 kcal/mol (tetramer), -35.9 ± 0.3 kcal/mol (pentamer), -46.2 ± 0.3 kcal/mol (prism hexamer), -45.9 ± 0.3 kcal/mol (cage hexamer), -45.4 ± 0.3 kcal/mol (book hexamer), -44.3 ± 0.3 kcal/mol (ring hexamer), -73.0 ± 0.5 kcal/mol (D 2d octamer) and -72.9 ± 0.5 kcal/mol (S4 octamer). We have found that the percentage of both the uncorrected (dimer) and BSSE-corrected (dimer CP e ) binding energies recovered with respect to the CBS limit falls into a narrow range for each basis set for all clusters and in addition this range was found to decrease upon increasing the basis set. Relatively accurate estimates (within < 0.5%) of the CBS limits can be obtained when using the “ 2/3, 1/3” (for the AVDZ set) or the “½ , ½” (for the AVTZ, AVQZ and AV5Z sets) mixing ratio between dimer e and dimer CP e . Based on those findings we propose an accurate and efficient computational protocol that can be used to estimate accurate binding energies of clusters at the MP2 (for up to 100 molecules) and CCSD(T) (for up to 30 molecules) levels of theory. This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is a multi program national laboratory operated for DOE by Battelle. This research also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. AC02-05CH11231.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2011

Final Report - Membranes and MEA's for Dry, Hot Operating Conditions

The focus of this program was to develop a new Proton Exchange Membrane (PEM) which can operate under hotter, dryer conditions than the state of the art membranes today and integrate it into a Membrane Electrode Assembly (MEA). These MEA's should meet the performance and durability requirements outlined in the solicitation, operating under low humidification conditions and at temperatures ranging from -20ºC to 120ºC, to meet 2010 DOE technical targets for membranes. This membrane should operate under low humidification conditions and at temperatures ranging from -20ºC to 120ºC in order to meet DOE HFCIT 2010 commercialization targets for automotive fuel cells. Membranes developed in this program may also have improved durability and performance characteristics making them useful in stationary fuel cell applications. The new membranes, and the MEA's comprising them, should be manufacturable at high volumes and at costs which can meet industry and DOE targets. This work included: A) Studies to better understand factors controlling proton transport within the electrolyte membrane, mechanisms of polymer degradation (in situ and ex situ) and membrane durability in an MEA; B) Development of new polymers with increased proton conductivity over the range of temperatures from -20ºC to 120ºC and at lower levels of humidification and with improved chemical and mechanical stability; C) Development of new membrane additives for increased durability and conductivity under these dry conditions; D) Integration of these new materials into membranes and membranes into MEA's, including catalyst and gas diffusion layer selection and integration; E) Verification that these materials can be made using processes which are scalable to commercial volumes using cost effective methods; F) MEA testing in single cells using realistic automotive testing protocols. This project addresses technical barriers A (Durability) and C (Performance) from the Fuel Cells section of the 2005 Hydrogen, Fuel Cells and Infrastructure Technologies Program Multi-Year R&D Plan. In the course of this four-year program we developed a new PEM with improved proton conductivity, chemical stability and mechanical stability. We incorporated this new membrane into MEAs and evaluated performance and durability.

08 HYDROGEN↗

DOE OSTI2010

Comparison of NMR and crystal structures for the proteins TM1112 and TM1367

The NMR structures of the TM1112 and TM1367 proteins from Thermotoga maritima in solution at 298 K were determined following a new protocol which uses the software package UNIO for extensive automation. The results obtained with this novel procedure were evaluated by comparison with the crystal structures solved by the JCSG at 100 K to 1.83 and 1.90 Å resolution, respectively. In addition, the TM1112 solution structure was compared with an NMR structure solved by the NESG using a conventional largely interactive methodology. For both proteins, the newly determined NMR structure could be superimposed with the crystal structure with r.m.s.d. values of <1.0 Å for the backbone heavy atoms, which provided a starting platform to investigate local structure variations, which may arise from either the methods used or from the different chemical environments in solution and in the crystal. Thereby, these comparative studies were further explored with the use of reference NMR and crystal structures, which were computed using the NMR software with input of upper-limit distance constraints derived from the molecular models that represent the results of structure determination by NMR and by X-ray diffraction, respectively. The results thus obtained show that NMR structure calculations with the new automated UNIO software used by the JCSG compare favorably with those from a more labor-intensive and time-intensive interactive procedure. An intriguing observation is that the ‘bundles’ of two TM1112 or three TM1367 molecules in the asymmetric unit of the crystal structures mimic the behavior of the bundles of 20 conformers used to represent the NMR solution structures when comparing global r.m.s.d. values calculated either for the polypeptide backbone, the core residues with solvent accessibility below 15% or all heavy atoms.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

Effect of retransmission and retrodiction on estimation and fusion in long-haul sensor networks

In a long-haul sensor network, sensors are remotely deployed over a large geographical area to perform certain tasks, such as target tracking. In this work, we study the scenario where sensors take measurements of one or more dynamic targets and send state estimates of the targets to a fusion center via satellite links. The severe loss and delay inherent over the satellite channels reduce the number of estimates successfully arriving at the fusion center, thereby limiting the potential fusion gain and resulting in suboptimal accuracy performance of the fused estimates. In addition, the errors in target-sensor data association can also degrade the estimation performance. To mitigate the effect of imperfect communications on state estimation and fusion, we consider retransmission and retrodiction. The system adopts certain retransmission-based transport protocols so that lost messages can be recovered over time. Besides, retrodiction/smoothing techniques are applied so that the chances of incurring excess delay due to retransmission are greatly reduced. We analyze the extent to which retransmission and retrodiction can improve the performance of delay-sensitive target tracking tasks under variable communication loss and delay conditions. Lastly, simulation results of a ballistic target tracking application are shown in the end to demonstrate the validity of our analysis.

47 OTHER INSTRUMENTATION↗

DOE OSTI2016

Spherical nanoindentation stress-strain curves of commercially pure titanium and Ti-6Al-4V

Spherical nanoindentation combined with electron back-scattered diffraction was employed to characterize the grain-scale elastic and plastic anisotropy of single crystal alpha-Ti for commercially pure (CP-Ti) and alloyed (Ti-64) titanium. In addition, alpha-beta Ti (single colony) grains were characterized. The data set includes the nanoindentation force, displacement, and contact stiffness, the nanoindentation stress-strain analysis, and the alpha-Ti crystal orientations. Details of the samples and experimental protocols can be found in Weaver et al. (2016) Acta Materialia doi:10.1016/j.actamat.2016.06.053.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Development of a Repeatable Protocol to Uniformly Coat Internal Complex Geometries of Fine Featured 3D Printed Objects with Ceramic Material, including Determination of Viscosity Limits to Properly Coat Certain Pore Sizes

HEPA filters are commonly used in air filtration systems ranging in application from simple home systems to the more advanced networks used in research and development. Currently, these filters are most often composed of glass fibers with diameter on the order of one micron with polymer binders. These fibers, as well as the polymers used, are known to be fragile and can degrade or become extremely brittle with heat, severely limiting their use in high temperature applications. Ceramics are one promising alternative and can enhance the filtration capabilities compared to the current technology. Because ceramic materials are more thermally resistant and chemically stable, there is great interest in developing a repeatable protocol to uniformly coat fine featured polymer objects with ceramic material for use as a filter. The purpose of this experiment is to determine viscosity limits that are able to properly coat certain pore sizes in 3D printed objects, and additionally to characterize the coatings themselves. Latex paint was used as a surrogate because it is specifically designed to produce uniform coatings.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Identification and Testing of Electric Vehicle Fast Charger Cybersecurity Mitigations

Fast-charging infrastructure for electric vehicles (EVs) is needed to enable and achieve the national goals of transitioning the vehicle fleet toward more electrification. Idaho National Laboratory, Oak Ridge National Laboratory, and the National Renewable Energy Laboratory (NREL) have jointly worked to identify, evaluate, and mitigate potential cyber-related consequences associated with fast charger systems. NREL contributed by considering cyberattack scenarios and consequences associated with integrating distributed energy resources (DERs) at fast-charging stations. The dynamic nature of fast-charger load profiles would encourage site operators to incorporate solar for energy cost reduction and energy storage for peak demand cost management at future charging facilities with multiple fast chargers at a site. These energy resources would be monitored and coordinated via a site energy management controller with data exchange between devices and local power metering infrastructure; thus, networking between devices and the design of the system becomes important in the overall cybersecurity posture. In addition, component vendors and system operators might have remote interfaces to any of these systems. It is therefore important to understand the breadth of the cyberattack surface and potential strategies to mitigate impacts. This project has focused on components and protocols expected to be found within a local charging site that includes multiple chargers and DER resources. Our methods and results are summarized in this final report.

42 ENGINEERING↗

DOE OSTI2014

Production and Targeting of Monovalent Quantum Dots

The multivalent nature of commercial quantum dots (QDs) and the difficulties associated with producing monovalent dots have limited their applications in biology, where clustering and the spatial organization of biomolecules is often the object of study. We describe here a protocol to produce monovalent quantum dots (mQDs) that can be accomplished in most biological research laboratories via a simple mixing of CdSe/ZnS core/shell QDs with phosphorothioate DNA (ptDNA) of defined length. After a single ptDNA strand has wrapped the QD, additional strands are excluded from the surface. Production of mQDs in this manner can be accomplished at small and large scale, with commercial reagents, and in minimal steps. These mQDs can be specifically directed to biological targets by hybridization to a complementary single stranded targeting DNA. We demonstrate the use of these mQDs as imaging probes by labeling SNAP-tagged Notch receptors on live mammalian cells, targeted by mQDs bearing a benzylguanine moiety.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2017

Building Energy Management Open Source Software

This is the repository for Building Energy Management Open Source Software (BEMOSS), which is an open source operating system that is engineered to improve sensing and control of equipment in small- and medium-sized commercial buildings. BEMOSS offers the following key features: (1) Open source, open architecture – BEMOSS is an open source operating system that is built upon VOLTTRON – a distributed agent platform developed by Pacific Northwest National Laboratory (PNNL). BEMOSS was designed to make it easy for hardware manufacturers to seamlessly interface their devices with BEMOSS. Software developers can also contribute to adding additional BEMOSS functionalities and applications. (2) Plug & play – BEMOSS was designed to automatically discover supported load controllers (including smart thermostats, VAV/RTUs, lighting load controllers and plug load controllers) in commercial buildings. (3) Interoperability – BEMOSS was designed to work with load control devices form different manufacturers that operate on different communication technologies and data exchange protocols. (4) Cost effectiveness – Implementation of BEMOSS deemed to be cost-effective as it was built upon a robust open source platform that can operate on a low-cost single-board computer, such as Odroid. This feature could contribute to its rapid deployment in small- or medium-sized commercial buildings. (5) Scalability and ease of deployment – With its multi-node architecture, BEMOSS provides a distributed architecture where load controllers in a multi-floor and high occupancy building could be monitored and controlled by multiple single-board computers hosting BEMOSS. This makes it possible for a building engineer to deploy BEMOSS in one zone of a building, be comfortable with its operation, and later on expand the deployment to the entire building to make it more energy efficient. (6) Ability to provide local and remote monitoring – BEMOSS provides both local and remote monitoring ability with role-based access control. (7) Security – In addition to built-in security features provided by VOLTTRON, BEMOSS provides enhanced security features, including BEMOSS discovery approval process, encrypted core-to-node communication, thermostat anti-tampering feature and many more. (8) Support from the Advisory Committee – BEMOSS was developed in consultation with an advisory committee from the beginning of the project. BEMOSS advisory committee comprises representatives from 22 organizations from government and industry.

Source record↗

DOE OSTI2017

Building Energy Management Open Source Software

Source record↗

DOE OSTI2022

Field-Dependent Magnetic Domain Behavior in van der Waals Fe 3 GeTe 2

Two-dimensional magnetic van der Waals (vdW) materials can show a variety of topological nontrivial spin textures, such as Bloch- or Néel-type stripe, skyrmion, or bubble domains under certain external stimuli. It is critical to understand the magnetic domain behavior in vdW materials in order to control their size and density in response to external stimuli, such as electric and magnetic fields. In this study, we examine the magnetic field dependence of topologically non-trivial magnetization spin textures in vdW Fe 3 GeTe 2 . Néel-type stripe domains and skyrmions are formed depending on the magnetic field-cooling protocol used during in situ Lorentz transmission electron microscopy (LTEM) experiments. Use of quantitative reconstruction of magnetic induction maps and micromagnetic simulations allow for the understanding of the LTEM results of Néel-type stripe domains as well as skyrmions. In addition, the deformation of skyrmion contrast is observed as a result of the introduction of an in-plane magnetic field. We demonstrate the stability of the stripe domains and skyrmions in response to an externally applied magnetic field due to an energy barrier for domain wall annihilation. Our results establish an understanding of the energy landscape that governs the behavior of the topologically non-trivial spin textures in vdW materials which can be harnessed for spintronic applications.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Molecular modeling and simulation of Raney Nickel: From alloy precursor to the final porous catalyst

Raney Nickel is a nanostructured catalyst which is used in a variety of industrial processes. It has a characteristic porous, amorphous structure. Since the structure of both the precursor alloy and the active form of Raney Nickel is determining the catalytic activity and performance, it is crucial to use realistic porous structures for simulating the catalytic reaction. The simulation protocol for the formation of porous Raney Nickel is shown in this study. The structures are then characterized in-silico by means of typical characteristics such as the pore size, pore size distribution, density, free volume and free surface. In addition to this, the influence of the Aluminum content in the final form of the catalyst after pore formation is investigated. Furthermore, the cell size of the unit cell was doubled in x, y, and z directions to elucidate the influence of the impact of the cell size on the pore size.

alloy↗

DOE OSTI2015

Cervix Motion in 50 Cervical Cancer Patients Assessed by Daily Cone Beam Computed Tomographic Imaging of a New Type of Marker

Purpose: To evaluate a new type of marker and a new method of marker implantation and to assess interfraction cervix motion for a large population of patients with locally advanced cervical cancer by daily cone beam computed tomographic (CBCT) imaging. Methods and Materials: We investigated the position of markers in 50 patients treated in prone position during at least 23 fractions. To reduce streaking artifacts in the planning CT scan, a new type of polymeric marker was used and compared with conventional gold markers. In addition, a new method of implantation was used in an attempt to reduce marker loss. In each fraction, a CT scan was acquired before dose delivery and aligned to the bony anatomy of the planning CT scan, simulating the clinical setup protocol. First, sufficient visibility of the markers was verified. Then, systematic and random displacement of the marker centroids was recorded and analyzed in 3 directions with regard to the planning CT and the first CBCT (to evaluate the presence of a vaginal catheter in the planning CT). Streaking artifacts were quantified with the standard deviation of the mean squared intensity difference in a radius around the marker. Results: Marker loss was minimal during treatment: in only 3 of the 50 patients 1 marker was lost. Streaking artifacts for the new markers were reduced compared with conventional gold markers. For the planning CT, M/Σ/σ were 0.4/3.4/2.2 mm, 1.0/5.5/4.5 mm, and −3.9/5.1/3.6 mm for the left-right, anterior-posterior, and cranial-caudal directions, respectively. With regard to the first CBCT scan, M/Σ/σ were 0.8/2.8/2.1, 0.6/4.4/4.4, and −1.3/4.5/3.6 mm. Conclusions: A new type of marker and implantation method was shown to have significantly reduced marker loss and streaking artifacts compared with gold fiducial markers. The recorded marker displacement confirms results reported in the existing literature but for a larger dataset.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2020

Devising novel methods for the controlled synthesis with morphology and size control of scintillator materials

Nanoscale scintillators represent an important class of materials underlying the functioning of high resolution, high ‘light yield’ radiation detection equipment, applicable for medicine in addition to security and environmental monitoring. This current study has focused on the controlled synthesis of Cs 2 ZnX 4 (X = Cl, Br) not only due to its very fast and promising radioluminescence decay time but also because no reliable synthesis protocols have been reported for producing nanoscale motifs of this material, to date. Solution-based methods can be used to synthesize products, possessing different, discrete morphologies with the ability to dictate particle size and shape. Specifically, we have demonstrated that a hot injection technique can be used to fabricate nanoscale rods and plates. Using this method, we systematically studied the effect of varying reaction variables, such as (i) reaction temperature, (ii) surfactants, and (iii) reaction time. As synthesized nanorods of Cs 2 ZnCl 4 possessed lengths of 101.3 ± 24.4 nm with widths of 17.3 ± 4.5 nm, whereas Cs 2 ZnBr 4 , created under identical conditions, were characterized by lengths of 206 ± 50 nm and widths of 26.7 ± 12.6 nm. Ligand-assisted re-precipitation (LARP) was used to produce the corresponding micron-sized particles. Under these conditions, we successfully synthesized spindles and spherical particles of Cs 2 ZnCl 4 with sizes of 1.58 ± 0.16 μm and 1.03 ± 0.34 μm, respectively, whereas plates of Cs 2 ZnBr 4 were prepared with average sizes of 0.76 ± 0.21 μm. High resolution synchrotron mapping, using the hard X-ray nanoprobe at NSLS II, was used to confirm the expected spatial distribution of Cs, Zn, and Cl within the as-produced crystals. Nanorods of Cs 2 ZnCl 4 and Cs 2 ZnBr 4 were subsequently tested for scintillation light yield and decay times. Preliminary results showed that Cs 2 ZnCl 4 maintained a light yield of 100–300 photons per MeV with a fast decay component of 2.6 ns. Finally, the Cs 2 ZnBr 4 analogue did not give rise to any perceptible scintillation emission.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Bennett-Brassard 1984 quantum key distribution using conjugate homodyne detection

Optical homodyne detection has been widely used in continuous-variable (CV) quantum information processing for measuring field quadrature. In this paper we explore the possibility of operating a conjugate homodyne detection system in “photon counting” mode to implement discrete-variable (DV) quantum key distribution (QKD). A conjugate homodyne detection system, which consists of a beam splitter followed by two optical homodyne detectors, can simultaneously measure a pair of conjugate quadratures X and P of the incoming quantum state. In classical electrodynamics, X 2 + P 2 is proportional to the energy (the photon number) of the input light. In quantum optics, X and P do not commute and thus the above photon-number measurement is intrinsically noisy. This implies that a blind application of standard security proofs of QKD could result in pessimistic performance. We overcome this obstacle by taking advantage of two special features of the proposed detection scheme. First, the fundamental detection noise associated with vacuum fluctuations cannot be manipulated by an external adversary. Second, the ability to reconstruct the photon number distribution at the receiver's end can place additional constraints on possible attacks from the adversary. As an example, we study the security of the BB84 QKD using conjugate homodyne detection and evaluate its performance through numerical simulations. This study may open the door to a family of QKD protocols, complementary to the well-established DV-QKD based on single-photon detection and CV-QKD based on coherent detection.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Federal Facility Agreement and Consent Order: Nevada National Security Site Use Restriction Management Plan with ROTC 1

This Use Restriction Management Plan (URMP) provides the information needed to create, modify, and manage use restrictions (URs) for sites on the Nevada National Security Site (NNSS), and sites accessed through the NNSS main gate, that were closed using the corrective action alternative (CAA) of closure in place under the Federal Facility Agreement and Consent Order (FFACO) (1996, as amended). (Note: This pertains to those FFACO sites not managed by the U.S. Department of Energy [DOE], Legacy Management.) The closure in place alternative is used for sites closed with residual contamination at levels requiring corrective action as determined using the FFACO process. The URs contain and control all requirements for long-term monitoring. This URMP also serves as the single repository of the URs implemented under the FFACO that identify use restricted areas and contain the current requirements for inspections, maintenance, and monitoring of the UR. The requirements in these URs replace all requirements listed in previous documentation. This consolidates post-closure monitoring requirements into a single source that ensures completeness and consistency of UR requirements and information. Standardized UR forms were developed to clearly document post-closure requirements that are consistent with current protocols and to ensure consistent information is contained in the URs. Standard notification, summary, and site controls statements were developed for all URs with provisions to insert site-specific options in the text. Current protocols for Industrial Sites and Soils URs are defined in this document and in the Soils Risk-Based Corrective Action (RBCA) Evaluation Process (DOE/EMNV, 2018). The standardized UR forms that have been approved to date are listed in Appendix A. Additional UR forms will be added once the review and approval process has been completed.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Comparison of Radon Results in 4- Versus 6-Plex Townhouse Units

In this work, to determine whether there were any significant differences in radon frequency between 4-unit (4-plex) and 6- unit (6-plex) multifamily buildings, an analysis was performed on three different populations of townhouses: one located within an Environmental Protection Agency (EPA) Radon Zone 1 site (Population A) and two others, both located in an EPA Radon Zone 3 site (Populations B and C). Within their respective population grouping, all units were two stories, identical in construction and floor plan, and were constructed by the same contractor over a 1- to 2-year period. In addition, each unit had its own separate, ducted forced-air heat pump. Long-term radon testing was performed using alpha track detectors (ATDs) for a period of 180 days. All detectors were placed in accordance with EPA residential sampling protocols (EPA 402-R-92-003) along the centerline of each unit. Followup testing (short-term, 7-day electret) was performed in all units in which the ATD test results were ≥4 pCi/L, and all elevated results were confirmed.

61 RADIATION PROTECTION AND DOSIMETRY↗