Results for “additional protocol” — Page 50

DOE OSTI2015

Wireless Sensor Node Power Profiling Based on IEEE 802.11 and IEEE 802.15.4 Communication Protocols. Modeling and Simulation

Most wireless sensor network (comprising of thousands of WSNs) applications require operation over extended periods of time beginning with their deployment. Network lifetime is extremely critical for most applications and is one of the limiting factors for energy-constrained networks. Based on applications, there are wide ranges of different energy sources suitable for powering WSNs. A battery is traditionally used to power WSNs. The deployed WSN is required to last for long time. Due to finite amount of energy present in batteries, it is not feasible to replace batteries. Recently there has been a new surge in the area of energy harvesting were ambient energy in the environment can be utilized to prolong the lifetime of WSNs. Some of the sources of ambient energies are solar power, thermal gradient, human motion and body heat, vibrations, and ambient RF energy. The design and development of TEGs to power WSNs that would remain active for a long period of time requires comprehensive understanding of WSN operational. This motivates the research in modeling the lifetime, i.e., power consumption, of a WSN by taking into consideration various node and network level activities. A WSN must perform three essential tasks: sense events, perform quick local information processing of sensed events, and wirelessly exchange locally processed data with the base station or with other WSNs in the network. Each task has a power cost per unit tine and an additional cost when switching between tasks. There are number of other considerations that must also be taken into account when computing the power consumption associated with each task. The considerations includes: number of events occurring in a fixed active time period and the duration of each event, event-information processing time, total communication time, number of retransmission, etc. Additionally, at the network level the communication of information data packets between WSNs involves collisions, latency, and retransmission, which result in unanticipated power losses. This report focuses rigorous stochastic modeling of power demand for a schedule-driven WSN utilizing Institute of Electrical and Electronics Engineers 802.11 and 802.15.4 communication protocols. The model captures the generic operation of a schedule-driven WSN when an external event occurs, i.e., sensing, following by processing, and followed by communication. The report will present development of an expression to compute the expected energy consumption per operational cycle of a schedule-driven WSN by taking into consideration the node level activities, i.e., sensing and processing, and the network level activities, i.e., channel access, packet collision, retransmission attempts, and transmission of a data packet.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2013

Synthesis and Evaluation of Cu-SAPO-34 Catalysts for Ammonia Selective Catalytic Reduction. 1. Aqueous Solution Ion Exchange

SAPO-34 molecular sieves are synthesized using various structure directing agents (SDAs). Cu-SAPO-34 catalysts are prepared via aqueous solution ion exchange. Catalysts are characterized with surface area/pore volume measurements, temperature programmed reduction (TPR), electron paramagnetic resonance (EPR) and nuclear magnetic resonance (NMR) spectroscopies. Catalytic properties are examined using standard ammonia selective catalytic reduction (NH3-SCR) and ammonia oxidation reactions. During solution ion exchange, different SAPO-34 samples undergo different extent of structural damage via irreversible hydrolysis. Si content within the samples (i.e., Al-O-Si bond density) and framework stress are key factors that affect irreversible hydrolysis. Even using very dilute Cu acetate solutions, it is not possible to generate Cu-SAPO-34 samples with only isolated Cu2+ ions. Small amounts of CuOx species always coexist with isolated Cu2+ ions. Highly active and selective Cu-SAPO-34 catalysts for NH3-SCR are readily generated using this synthesis protocol, even for SAPO-34 samples that degrade substantially during solution ion exchange. High-temperature aging is found to improve the catalytic performance. This is likely due to reduction of intracrystalline mass-transfer limitations via formation of additional porosity in the highly defective SAPO-34 particles formed after ion exchange. The authors gratefully acknowledge the US Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy, Office of Vehicle Technologies for the support of this work. The research described in this paper was performed at the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is operated for the US DOE by Battelle Memorial Institute under contract number DE-AC05-76RL01830.

chabazite↗

DOE OSTI2025

Parallel-in-time quantum simulation via Page and Wootters quantum time

In the past few decades, researchers have created a veritable zoo of quantum algorithms by drawing inspiration from classical computing, information theory, and even from physical phenomena. Here, we present quantum algorithms for parallel-in-time simulations that are inspired by the Page and Wootters formalism. In this framework, and thus in our algorithms, the classical time variable of quantum mechanics is promoted to the quantum realm by introducing a Hilbert space of “clock” qubits that are then entangled with the “system” qubits. We show that our algorithms can compute temporal properties over 𝑁 different times of many-body systems by only using log⁡(𝑁) clock qubits. As such, we achieve an exponential trade-off between time and spatial complexities. In addition, we rigorously prove that the entanglement created between the system qubits and the clock qubits has operational meaning, as it encodes valuable information about the system’s dynamics. We also provide a circuit depth estimation of all the protocols, showing a running time advantage in computation times over traditional sequential-in-time algorithms. In particular, for the case when the dynamics are determined by the Aubry-Andre model, we present a hybrid method for which our algorithms have a depth that only scales as 𝒪⁡(log⁡(𝑁)⁢𝑛). As a by-product, we can relate the previous schemes to the problem of equilibration of an isolated quantum system, thus indicating that our framework enables a new dimension for studying dynamical properties of many-body systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

WE-G-BRC-00: Experiences with TG100 in Clinical Use

Failure Mode and Effects Analysis (FMEA) originated as an industrial engineering technique used for risk management and safety improvement of complex processes. In the context of radiotherapy, the AAPM Task Group 100 advocates FMEA as the framework of choice for establishing clinical quality management protocols. However, there is concern that widespread adoption of FMEA in radiation oncology will be hampered by the perception that implementation of the tool will have a steep learning curve, be extremely time consuming and labor intensive, and require additional resources. To overcome these preconceptions and facilitate the introduction of the tool into clinical practice, the medical physics community must be educated in the use of this tool and the ease in which it can be implemented. Organizations with experience in FMEA should share their knowledge with others in order to increase the implementation, effectiveness and productivity of the tool. This session will include a brief, general introduction to FMEA followed by a focus on practical aspects of implementing FMEA for specific clinical procedures including HDR brachytherapy, physics plan review and radiosurgery. A description of common equipment and devices used in these procedures and how to characterize new devices for safe use in patient treatments will be presented. This will be followed by a discussion of how to customize FMEA techniques and templates to one’s own clinic. Finally, cases of common failure modes for specific procedures (described previously) will be shown and recommended intervention methodologies and outcomes reviewed. Learning Objectives: Understand the general concept of failure mode and effect analysis Learn how to characterize new equipment for safety Be able to identify potential failure modes for specific procedures and learn mitigation techniques Be able to customize FMEA examples and templates for use in any clinic.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

WE-G-BRC-01: Risk Assessment for Radiosurgery

Failure Mode and Effects Analysis (FMEA) originated as an industrial engineering technique used for risk management and safety improvement of complex processes. In the context of radiotherapy, the AAPM Task Group 100 advocates FMEA as the framework of choice for establishing clinical quality management protocols. However, there is concern that widespread adoption of FMEA in radiation oncology will be hampered by the perception that implementation of the tool will have a steep learning curve, be extremely time consuming and labor intensive, and require additional resources. To overcome these preconceptions and facilitate the introduction of the tool into clinical practice, the medical physics community must be educated in the use of this tool and the ease in which it can be implemented. Organizations with experience in FMEA should share their knowledge with others in order to increase the implementation, effectiveness and productivity of the tool. This session will include a brief, general introduction to FMEA followed by a focus on practical aspects of implementing FMEA for specific clinical procedures including HDR brachytherapy, physics plan review and radiosurgery. A description of common equipment and devices used in these procedures and how to characterize new devices for safe use in patient treatments will be presented. This will be followed by a discussion of how to customize FMEA techniques and templates to one’s own clinic. Finally, cases of common failure modes for specific procedures (described previously) will be shown and recommended intervention methodologies and outcomes reviewed. Learning Objectives: Understand the general concept of failure mode and effect analysis Learn how to characterize new equipment for safety Be able to identify potential failure modes for specific procedures and learn mitigation techniques Be able to customize FMEA examples and templates for use in any clinic.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

WE-G-BRC-02: Risk Assessment for HDR Brachytherapy

Failure Mode and Effects Analysis (FMEA) originated as an industrial engineering technique used for risk management and safety improvement of complex processes. In the context of radiotherapy, the AAPM Task Group 100 advocates FMEA as the framework of choice for establishing clinical quality management protocols. However, there is concern that widespread adoption of FMEA in radiation oncology will be hampered by the perception that implementation of the tool will have a steep learning curve, be extremely time consuming and labor intensive, and require additional resources. To overcome these preconceptions and facilitate the introduction of the tool into clinical practice, the medical physics community must be educated in the use of this tool and the ease in which it can be implemented. Organizations with experience in FMEA should share their knowledge with others in order to increase the implementation, effectiveness and productivity of the tool. This session will include a brief, general introduction to FMEA followed by a focus on practical aspects of implementing FMEA for specific clinical procedures including HDR brachytherapy, physics plan review and radiosurgery. A description of common equipment and devices used in these procedures and how to characterize new devices for safe use in patient treatments will be presented. This will be followed by a discussion of how to customize FMEA techniques and templates to one’s own clinic. Finally, cases of common failure modes for specific procedures (described previously) will be shown and recommended intervention methodologies and outcomes reviewed. Learning Objectives: Understand the general concept of failure mode and effect analysis Learn how to characterize new equipment for safety Be able to identify potential failure modes for specific procedures and learn mitigation techniques Be able to customize FMEA examples and templates for use in any clinic.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

WE-G-BRC-03: Risk Assessment for Physics Plan Review

Failure Mode and Effects Analysis (FMEA) originated as an industrial engineering technique used for risk management and safety improvement of complex processes. In the context of radiotherapy, the AAPM Task Group 100 advocates FMEA as the framework of choice for establishing clinical quality management protocols. However, there is concern that widespread adoption of FMEA in radiation oncology will be hampered by the perception that implementation of the tool will have a steep learning curve, be extremely time consuming and labor intensive, and require additional resources. To overcome these preconceptions and facilitate the introduction of the tool into clinical practice, the medical physics community must be educated in the use of this tool and the ease in which it can be implemented. Organizations with experience in FMEA should share their knowledge with others in order to increase the implementation, effectiveness and productivity of the tool. This session will include a brief, general introduction to FMEA followed by a focus on practical aspects of implementing FMEA for specific clinical procedures including HDR brachytherapy, physics plan review and radiosurgery. A description of common equipment and devices used in these procedures and how to characterize new devices for safe use in patient treatments will be presented. This will be followed by a discussion of how to customize FMEA techniques and templates to one’s own clinic. Finally, cases of common failure modes for specific procedures (described previously) will be shown and recommended intervention methodologies and outcomes reviewed. Learning Objectives: Understand the general concept of failure mode and effect analysis Learn how to characterize new equipment for safety Be able to identify potential failure modes for specific procedures and learn mitigation techniques Be able to customize FMEA examples and templates for use in any clinic.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2010

Power and Frequency Control as it Relates to Wind-Powered Generation

This report is a part of an investigation of the ability of the U.S. power system to accommodate large scale additions of wind generation. The objectives of this report are to describe principles by which large multi-area power systems are controlled and to anticipate how the introduction of large amounts of wind power production might require control protocols to be changed. The operation of a power system is described in terms of primary and secondary control actions. Primary control is fast, autonomous, and provides the first-line corrective action in disturbances; secondary control takes place on a follow-up time scale and manages the deployment of resources to ensure reliable and economic operation. This report anticipates that the present fundamental primary and secondary control protocols will be satisfactory as wind power provides an increasing fraction of the total production, provided that appropriate attention is paid to the timing of primary control response, to short term wind forecasting, and to management of reserves for control action.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2013

A Distributed Intelligent Automated Demand Response Building Management System

The goal of the 2.5 year Distributed Intelligent Automated Demand Response (DIADR) project was to reduce peak electricity load of Sutardja Dai Hall at UC Berkeley by 30% while maintaining a healthy, comfortable, and productive environment for the occupants. We sought to bring together both central and distributed control to provide “deep” demand response1 at the appliance level of the building as well as typical lighting and HVAC applications. This project brought together Siemens Corporate Research and Siemens Building Technology (the building has a Siemens Apogee Building Automation System (BAS)), Lawrence Berkeley National Laboratory (leveraging their Open Automated Demand Response (openADR), Auto-Demand Response, and building modeling expertise), and UC Berkeley (related demand response research including distributed wireless control, and grid-to-building gateway development). Sutardja Dai Hall houses the Center for Information Technology Research in the Interest of Society (CITRIS), which fosters collaboration among industry and faculty and students of four UC campuses (Berkeley, Davis, Merced, and Santa Cruz). The 141,000 square foot building, occupied in 2009, includes typical office spaces and a nanofabrication laboratory. Heating is provided by a district heating system (steam from campus as a byproduct of the campus cogeneration plant); cooling is provided by one of two chillers: a more typical electric centrifugal compressor chiller designed for the cool months (Nov- March) and a steam absorption chiller for use in the warm months (April-October). Lighting in the open office areas is provided by direct-indirect luminaries with Building Management System-based scheduling for open areas, and occupancy sensors for private office areas. For the purposes of this project, we focused on the office portion of the building. Annual energy consumption is approximately 8053 MWh; the office portion is estimated as 1924 MWh. The maximum peak load during the study period was 1175 kW. Several new tools facilitated this work, such as the Smart Energy Box, the distributed load controller or Energy Information Gateway, the web-based DR controller (dubbed the Central Load-Shed Coordinator or CLSC), and the Demand Response Capacity Assessment & Operation Assistance Tool (DRCAOT). In addition, an innovative data aggregator called sMAP (simple Measurement and Actuation Profile) allowed data from different sources collected in a compact form and facilitated detailed analysis of the building systems operation. A smart phone application (RAP or Rapid Audit Protocol) facilitated an inventory of the building’s plug loads. Carbon dioxide sensors located in conference rooms and classrooms allowed demand controlled ventilation. The extensive submetering and nimble access to this data provided great insight into the details of the building operation as well as quick diagnostics and analyses of tests. For example, students discovered a short-cycling chiller, a stuck damper, and a leaking cooling coil in the first field tests. For our final field tests, we were able to see how each zone was affected by the DR strategies (e.g., the offices on the 7th floor grew very warm quickly) and fine-tune the strategies accordingly.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2015

In-situ 3D characterization of He bubble and displacement damage in dense and nanoporous thin films.

This initial work attempted to determine the feasibility of using advanced in-situ, electron tomography, and precession electron diffraction techniques to determine the structural evolution that occurs during advanced aging of Pd films with nanometer resolution. To date, significant progress has been made in studying the cavity structures in sputtered, evaporated, and pulsed-laser deposited Pd films that result from both the deposition parameters, as well as from He ion implantation. In addition, preliminary work has been done to determine the feasibility of performing precession electron diffraction (PED) and electron tomography in these type of systems. Significant future work is needed to determine the proper conditions such that relevant advanced aging protocols can be developed.

Hattar, Khalid Mikhiel↗

NASA NTRS2019

Ozonesonde Quality Assurance: JOSIE-SHADOZ (2017) and SHALLOTS (2018)

Ozonesonde data constitute a mainstay of satellite calibration and are used for climatologies and analysis of trends, especially in the lower stratosphere where satellites are most uncertain. The electrochemical-concentration cell (ECC) ozonesonde has been deployed at ~100 stations worldwide since the 1960s, with changes over time in manufacture and procedures, including details of the cell chemical solution and data processing. As a consequence, there are biases among different stations and discontinuities in profile timeseries from individual site records. Since 1996 the Jülich [Germany] Ozone Sonde Intercomparison Experiment (JOSIE) has periodically tested ozonesondes in a simulation chamber designated the World Calibration Centre for Ozonesondes by WMO. In October- November 2017 a JOSIE campaign evaluated the sondes and procedures used in SHADOZ (Southern Hemisphere Additional Ozonesondes), a 14-station tropical and subtropical network. A distinctive feature of the 2017 JOSIE was that the tests were conducted by operators from eight SHADOZ stations; Nairobi, Natal, Irene, Costa Rica, Paramaribo, Reunion, Hanoi, Kuala Lumpur. Experimental protocols and preliminary results for the SHADOZ sonde configurations, which represent most of those in use today, are described. SHADOZ stations that follow WMO-recommended protocols record total ozone within 3% of the JOSIE reference instrument. Instrument biases noted in prior JOSIE and field tests like BESOS (2004) were noted in JOSIE-2017, with maximum effect in the stratosphere. In June 2018 we organized a series of dual launches during the OWLETS II campaign in the Maryland and Chesapeake Bay area (SHALLOTS = SHADOZ-OWLETS ParaLLel Ozonesonde Test Study). Instrument and solution types were varied as in JOSIE-2017 and three radiosonde-ozonesonde variants were tested. An example of a parallel sampling in SHALLOTS, from a Greenbelt EnSCI-iMet sonde combination flown with the Wallops SPCLMS package, is illustrated in the Figure. The result was a range of biases but in general the instrument combination (EnSCI-iMet) deployed at 11 SHADOZ stations recorded ~5-10% less ozone in the stratosphere than the SPC ECC sonde flown with a Vaisala or LMS system. These 2017 and 2018 results and prior JOSIEs demonstrate that regular testing is essential to maintain best practices in ozonesonde operations and to ensure high-quality data for the ozone assessment communities.

Quality assurance↗

NASA NTRSDate not supplied

The Doppler Wind Temperature Sensor (DWTS) Flight Evaluation and Experiments (TES-16,17)

The Doppler Wind Temperature Sensor instrument (DWTS), developed by Global Atmospheric Technologies and Sciences (GATS), is a powerful yet simple tool with the potential of becoming a new window to upper atmosphere dynamics. Based around a defense-grade infrared camera peering through a static gas cell used as a scanning spectral filter, the DWTS is designed to measure the fingerprints of wind and thermal waves as they propagate to the mesosphere and lower thermosphere. DWTS achieves this scanning by measuring the induced change in the doppler shift of the emission as it passes through the DWTS field of view. DWTS holds promise to aid in more accurate weather determination (Gordley, et al), and the core technology can be easily adapted to study other atmospheres of interest. In partnership with GATS, NOAA, and other collaborators, NASA Ames and the Nano Orbital Workshop group have been working to evaluate the DWTS instrument on orbit and optimize it as a flexible cube satellite payload. The first mission selected for DWTS evaluation is preparing for flight in early 2024, followed by a more capable science mission in 2025, with both missions part of the TES-n/NOW flight series. The first flight, TES-16/DWTS-A, will incorporate a single DWTS instrument in an approximately 2U payload volume with the imaging aperture perpendicular to the flight velocity vector. With an estimated power consumption of 20 watts, supplied via a custom NOW-designed GaN converter, the instrument will maintain the imaging sensor plane at 80K using an integrated pulse-tube cryocooler during instrument evaluation periods. Data from DWTS will be captured via a NOW-designed custom data processor before being transmitted via S-band radio back to select ground stations, with instrument command and control operated via L-band global-coverage radio. After the TES-16/DWTS-A initial demonstration mission, the subsequent TES-17/DWTS-B mission will be a dedicated science mission equipped with three DWTS instruments, each hosting a different gas cell to obtain full altitude coverage from 20 to 200 km both day and night from a single cube satellite. The intention of the flight series, and one of NASA’s interests in the instrument, is to advance a Martian atmospheric instrument (Colaprete, Gordley, et al) which, if successful, would greatly further understanding of Martian atmospheric behavior. The proposed paper will review the flight series in detail, including challenges from the TES-16 flight tests and the projected challenges and application to Mars study. Additional detail regarding the possible applications of a Cognitive Communication technique in current flight development by NOW collaborators at the NASA Glenn Research Center will also be discussed, including the implications of using an automated User Initiated Service (UIS) protocol to maximize the data collected per orbit.

Doppler Wind Temperature Sensor↗

NASA NTRSDate not supplied

The Doppler Wind Temperature Sensor (DWTS) Flight Evaluation and Experiments (TES-16, 17)

The Doppler Wind and Temperature Sounder instrument (DWTS), developed by Global Atmospheric Technologies and Sciences (GATS), is a simple but powerful tool that has the potential to become a new window through which to study the dynamics of the upper atmosphere. Based around a defense-grade infrared camera peering through a static gas cell used as a scanning spectral filter, the DWTS instrument infers wind velocities and kinetic temperatures through the stratosphere and lower thermosphere. The DWTS achieves this scanning by measuring the induced Doppler shift and Doppler broadening of emissions as they pass through the DWTS field of view (Gordley, et al., 2011). The DWTS holds promise in improving accuracy in weather determination , and the core technology can be adapted to study other planetary atmospheres. In partnership with GATS, NOAA, and other collaborators, NASA Ames and the Nano Orbital Workshop group have been working to evaluate the DWTS instrument on orbit and optimize it as a flexible nanosatellite payload. The first mission selected for DWTS evaluation is preparing for flight in early 2024, which will be followed by a more capable science mission in 2025, with both missions being part of the TES-n/NOW heritage flight series. The first rapid technology demonstration flight, TES-16/DWTS-A, will demonstrate a single DWTS instrument in an approximately 2U payload volume with the imaging aperture perpendicular to the flight velocity vector. With an estimated power consumption of 50 watts, supplied via a custom NOW-designed DC-DC converter, the instrument will maintain the imaging sensor plane at 80K during instrument evaluation periods using an integrated pulse-tube cryocooler. Data from DWTS will be captured and processed via a NOW-designed custom data interface unit before being transmitted via S-band radio back to select ground stations, with instrument command and control operated via L-band global-coverage radio. The subsequent TES-17/DWTS-B mission will be a dedicated science mission to obtain full altitude coverage from 20 to 200 km during both day and night, all from a single small-satellite equipped with three DWTS instruments, each hosting a different gas cell chemistry. The intention of this flight series, and one of NASA’s interests in this instrument, is to advance a Martian atmospheric instrument (Colaprete, Gordley, et al) which, if successful, would greatly further understanding of Martian atmospheric behavior. The proposed paper will review the flight series in detail, including challenges facing the TES-16 flight tests and the projected challenges and application to Mars study. Additional detail regarding the possible applications of a Cognitive Communication technique in current flight development by NOW collaborators at the NASA Glenn Research Center will also be discussed, including the implications of using an automated User Initiated Service (UIS) protocol to maximize the data collected per orbit.

nanosatellite↗

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↗