Incorporation of HYSPLIT Atmospheric Transport and Dispersion (ATD) Model into MACCS to Advance ATD Capabilities.
Abstract not provided.
Clayton, Daniel James↗
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Savannah River Site H-Canyon Collaborative Advanced Technology Demonstration (ATD) - 18313
In support of the Department of Energy's Environmental Management Office of Technology Development (DOE-EM TD) Robotics Technology thrust to pull innovative commercial off the shelf (COTS) and near ready technologies to the field to expedite remaining EM mission clean up and enhance worker safety, the required FY19 Savannah River Site (SRS) H-Canyon Air Exhaust (HCAEX) tunnel inspection task will be used to demonstrate and evaluate the benefit of pulling advanced technology solutions to EM facilities. Presently a biannual visual inspection of the SRS HCAEX tunnel is required to evaluate the structural integrity of the tunnel. While the ability to see inside the tunnel in recent years has been highly invaluable, it is desirable to have a better understanding of the tunnel environment to support a more thorough structural integrity analysis and for long term planning purposes. This higher order of understanding can be accomplished through state of the art COTS sensors and those currently in development and near ready. The ATD will identify and develop for deployment advanced technologies to be hosted on the FY19 inspection platform to acquire high value data desired by the stakeholder. This presentation will include an overview of the ATD mission, background on the tunnel and harsh remote environment in which the inspection robot will work and the high priority inspection needs identified by the H-Canyon facility stakeholders. Discussion will include previous and planned robotic platform modifications to facilitate work in the tunnel and a discussion on the advanced technologies identified to be implemented for the inspection. The ATD will be completed over approximately a 2-year period and has already begun in the form of planning, identification of stakeholder needs, specification of a robust platform and identification of the high priority sensor needs to be pursued. This presentation will be a status of the ATD at approximately the 7-month mark. (authors)
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Savannah River Site H-Canyon Collaborative Advanced Technology Demonstration (ATD) Program Review - 19499
The purpose of the Department of Energy-Environmental Management Office of Technology Development's (DOE-EM TD) Science of Safety (SOS) Robotics Initiative is to pull innovative commercial off the shelf (COTS) and near ready technologies to the field to expedite remaining EM mission clean up and enhance worker safety. A goal of this program is to demonstrate to DOE facilities the value of these available new technologies and their potential uses to solve difficult problems. In support of this goal, the Savannah River Site (SRS) H-Canyon Air Exhaust (HCAEX) tunnel biannual inspection task has been selected to demonstrate and evaluate the benefit of pulling advanced technology solutions to EM facilities. This is a highly collaborative task facilitated by SRNL and engaging SRS H-Canyon facility stakeholders, National Laboratory robotic and concrete inspection SMEs and university robotic and sensor researchers. Presently, the SRS HCAEX tunnel inspection consists of a visual examination to evaluate the structural integrity of the tunnel. Personal access is prohibited in the tunnel due to extreme conditions, thus the examination is accomplished remotely by deploying cameras mounted on a robotic crawler deployed into the tunnel. While the ability to see inside the tunnel in recent years has been highly valuable, it is desirable to have a better understanding of the environment to support a more thorough structural analysis and for long term planning purposes. This higher order of understanding can be accomplished through advanced COTS sensors and tools and those currently in development and near ready. The advanced technologies selected for demonstration will be evaluated for hosting on the FY19 HCAEX tunnel inspection crawler platform. The HCAEX ATD task is expected to be performed over a two-year period with year one now concluding. At WM2018, we presented the H-Canyon stakeholder's high priority inspection and remote handling needs, the collaboration team and the planned process of developing an integrated solution. This presentation will review the initial scope and inspection needs, then discuss the past year's progress to address these needs. The discussion includes the results of the Concrete Integrated Product Team (CIPT) formed to evaluate promising concrete NDE inspection technologies and a Lidar based tunnel mapping sensor suite solution. Highlighted in the discussion will be the engagement and pulling of university developed research and development to include student engagement through the formation and hosting of the SRNL Robotics and Sensors Intern team and collaboration with MSIPP funded Robotic Arm Concrete NDT Inspection University researchers. Lastly, the path forward to complete the demonstration will be presented. (authors)
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
SAVANNAH RIVER SITE H-CANYON COLLABORATIVE ADVANCED TECHNOLOGY DEMONSTRATION (ATD) PROGRAM REVIEW
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Plummer, J.↗
Conformational rearrangement of the NMDA receptor amino-terminal domain during activation and allosteric modulation
N-Methyl-D-aspartate receptors (NMDARs) are ionotropic glutamate receptors essential for synaptic plasticity and memory. Receptor activation involves glycine- and glutamate-stabilized closure of the GluN1 and GluN2 subunit ligand binding domains that is allosterically regulated by the amino-terminal domain (ATD). Using single molecule fluorescence resonance energy transfer (smFRET) to monitor subunit rearrangements in real-time, we observe a stable ATD inter-dimer distance in the Apo state and test the effects of agonists and antagonists. We find that GluN1 and GluN2 have distinct gating functions. Glutamate binding to GluN2 subunits elicits two identical, sequential steps of ATD dimer separation. Glycine binding to GluN1 has no detectable effect, but unlocks the receptor for activation so that glycine and glutamate together drive an altered activation trajectory that is consistent with ATD dimer separation and rotation. We find that protons exert allosteric inhibition by suppressing the glutamate-driven ATD separation steps, and that greater ATD separation translates into greater rotation and higher open probability.
59 BASIC BIOLOGICAL SCIENCES↗
Molecular Basis for Subtype Specificity and High-Affinity Zinc Inhibition in the GluN1-GluN2A NMDA Receptor Amino-Terminal Domain
Zinc is vastly present in the mammalian brain and controls functions of various cell surface receptors to regulate neurotransmission. A distinctive characteristic of N-methyl-D-aspartate (NMDA) receptors containing a GluN2A subunit is that their ion channel activity is allosterically inhibited by a nano-molar concentration of zinc that binds to an extracellular domain called an amino-terminal domain (ATD). Despite physiological importance, the molecular mechanism underlying the high-affinity zinc inhibition has been incomplete because of the lack of a GluN2A ATD structure. Here we show the first crystal structures of the heterodimeric GluN1-GluN2A ATD, which provide the complete map of the high-affinity zinc-binding site and reveal distinctive features from the ATD of the GluN1-GluN2B subtype. Perturbation of hydrogen bond networks at the hinge of the GluN2A bi-lobe structure affects both zinc inhibition and open probability, supporting the general model in which the bi-lobe motion in ATD regulates the channel activity in NMDA receptors.
59 BASIC BIOLOGICAL SCIENCES↗
Structural Basis for ( S )-3,4-Dicarboxyphenylglycine (DCPG) As a Potent and Subtype Selective Agonist of the mGlu 8 Receptor
(S)-3,4-Dicarboxyphenylglycine (DCPG) was first reported in 2001 as a potent orthosteric agonist with high subtype selectivity for the mGlu8 receptor, but the structural basis for its high selectivity is not well understood. Herein, we have solved a cocrystal structure of recombinant human mGlu8 amino terminal domain (ATD) protein bound to (S)-DCPG, which possesses the largest lobe opening angle observed to date among known agonist-bound mGlu ATD crystal structures. The binding conformation of (S)-DCPG observed in the crystal structure is significantly different from that in the homology model built from an L-glutamate-bound rat mGlu1 ATD crystal structure, which has a smaller lobe opening angle. This highlights the importance of considering various lobe opening angles when modeling mGlu ATD–ligand complex. New homology models of other mGlu receptors based on the (S)-DCPG-bound mGlu8 ATD crystal structure were explored to rationalize (S)-DCPG’s high mGlu8 receptor subtype selectivity.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Activation of NMDA receptors and the mechanism of inhibition by ifenprodil
The physiology of N-methyl-d-aspartate (NMDA) receptors is fundamental to brain development and function. NMDA receptors are ionotropic glutamate receptors that function as heterotetramers composed mainly of GluN1 and GluN2 subunits. Activation of NMDA receptors requires binding of neurotransmitter agonists to a ligand-binding domain (LBD) and structural rearrangement of an amino-terminal domain (ATD). Recent crystal structures of GluN1–GluN2B NMDA receptors bound to agonists and an allosteric inhibitor, ifenprodil, represent the allosterically inhibited state. However, how the ATD and LBD move to activate the NMDA receptor ion channel remains unclear. Here we applied X-ray crystallography, single-particle electron cryomicroscopy and electrophysiology to rat NMDA receptors to show that, in the absence of ifenprodil, the bi-lobed structure of GluN2 ATD adopts an open conformation accompanied by rearrangement of the GluN1–GluN2 ATD heterodimeric interface, altering subunit orientation in the ATD and LBD and forming an active receptor conformation that gates the ion channel.
59 BASIC BIOLOGICAL SCIENCES↗
Effects of atmospheric parameters on radon measurements using alpha-track detectors
The calibration factors of alpha-track radon detectors (ATDs) are essential for accurate determination of indoor radon concentrations. In this paper, the effects of atmospheric parameters on the calibration factors were theoretically studied and partially testified. Based on the atmospheric thermodynamics theory and detection characteristics of the allyl diglycol carbonate (CR-39), the calibration factors for 5 types of ATDs were calculated through Monte Carlo simulations under different atmospheric conditions. Simulation results showed that the calibration factor increased by up to 31% for the ATDs with a decrease of air pressure by 35.5 kPa (equivalent to an altitude increase of 3500 m), and it also increased by up to 12% with a temperature increase from 5 °C to 35 °C, but it was hardly affected by the relative humidity unless the water-vapor condensation occurs inside the detectors. Furthermore, it was also found that the effects on calibration factors also depended on the dimensions of ATDs. It indicated that variations of the calibration factor with air pressure and temperature should be considered for an accurate radon measurement with a large dimensional ATD, and water-vapor condensation inside the detector should be avoided in field measurements.
61 RADIATION PROTECTION AND DOSIMETRY↗
A Semi-Empirical Framework for Interpreting Traveling Wave Ion Mobility Arrival Time Distributions
The inherent structural heterogeneity of biomolecules is an important biophysical property that is essential to their function, but is challenging to characterize experimentally. We present a workflow that rapidly and quantitatively assesses the conformational heterogeneity of peptides and proteins in the gas phase using traveling wave ion mobility (TWIM) arrival time distributions (ATDs). We have established a set of semi-empirical equations that model the TWIM ATD peak width and resolution across a wide range of wave amplitudes (V) and wave velocities (v). In addition, a conformational broadening parameter, δ, can be extracted from this analysis that reports on the contribution of conformational heterogeneity to the broadening of TWIM ATD peak width during ion mobility separation. We use this δ value to evaluate the conformational heterogeneity of a set of helical peptides, and our analysis correlates well with previous peak width observations reported for these ions. Furthermore, we use molecular dynamics simulations to independently investigate the general flexibility of these peptides in the gas phase, and generate similar trends found in experimental TWIM data. Finally, we extended our analysis to Avidin, a 64-kDa homotetramer, and quantify the structural heterogeneity of this intact complex using TWIM ATD data as a function of cross-linking. We observe an initial reduction in δ values as a function of cross-linker concentration, demonstrating the sensitivity of our δ value analysis to changes in flexibility of the assembly. .
74 ATOMIC AND MOLECULAR PHYSICS↗
Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory
Here, we describe a diabatic-at-construction (DAC) strategy for defining diabatic states to determine the adiabatic ground and excited electronic states and their potential energy surfaces using the multistate density functional theory (MSDFT). The DAC approach differs in two fundamental ways from the adiabatic-to-diabatic (ATD) procedures that transform a set of preselected adiabatic electronic states to a new representation. (1) The DAC states are defined in the first computation step to form an active space, whose configuration interaction produces the adiabatic ground and excited states in the second step of MSDFT. Thus, they do not result from a similarity transformation of the adiabatic states as in the ATD procedure; they are the basis for producing the adiabatic states. The appropriateness and completeness of the DAC active space can be validated by comparison with experimental observables of the ground and excited states. (2) The DAC diabatic states are defined using the valence bond characters of the asymptotic dissociation limits of the adiabatic states of interest, and they are strictly maintained at all molecular geometries. Consequently, DAC diabatic states have specific and well-defined physical and chemical meanings that can be used for understanding the nature of the adiabatic states and their energetic components. Here we present results for the four lowest singlet states of LiH and compare them to a well-tested ATD diabatization method, namely the 3-fold way; the comparison reveals both similarities and differences between the ATD diabatic states and the orthogonalized DAC diabatic states. Furthermore, MSDFT can provide a quantitative description of the ground and excited states for LiH with multiple strongly and weakly avoided curve crossings spanning over 10 Å of interatomic separation.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Influence of Ti and REE on Primary Crystallization and Wear Resistance of Chromium Cast Iron
The article presents the results of primary crystallization, wear resistance and SEM studies of chromium cast iron inoculated with ferrotitanium and rare earth elements as a mischmetal inoculating mixture. Thermal-derivative analysis method was used to conduct studies of primary crystallization in two types of testers, namely ATD-C and ATD-Is, reflecting two different cooling speeds. Wear resistance tests were performed with the use of modified pin-on-disk method on Tribotester 3-POD device, where the samples were moving in circular motion in metal-mineral friction system. Silicon carbide was used as a counter sample. The studies allowed to determine the influence of selected inoculants on the microstructure and wear resistance of the studied samples. All characteristic crystallization temperatures of samples casted into ATD-Is testers increased, as well as wear resistance of each inoculated samples compared to the non-inoculated sample. It was proven that TiC and REE compounds are effective inoculants for chromium carbides and that REE compounds can work as underlay for TiC crystallization.
36 MATERIALS SCIENCE↗
Micro-environmental control for efficient local cooling
Micro-environment is hereby defined as the air space and environment around a person that directly impacts his/her thermal sensation. Most existing HVAC systems condition the air of the entire room including the unoccupied space, which leaves a big potential to save energy. This study aims at evaluating the performance of three existing air terminal devices (ATDs) to locally remove enough heat from the micro-environment to manage the thermal balance so as not to sacrifice thermal comfort when the ambient unoccupied space temperature is increased by 2.2 °C from 23.9 °C to 26.1 °C in the summer to reduce the external cooling load. A computational fluid dynamics (CFD) model was developed, validated by full-scale chamber tests and applied to evaluate different configurations of the ATDs for local cooling. Results show that the predicted performance agreed well with the measurements, and the selected ATD, with only 50 W cooling power, was always able to remove a sufficient amount of heat from the microenvironment in a room of raised temperature, when the manikin was moved inside a semicircle movement range. The cooling performance of the jet was increased more by increasing the supply air flow rate than reducing the supply temperature and was highly dependent on the shooting angle. Finally, the heat flux from the manikin surface is very sensitive to the surface temperature and furniture placement, and proper specification of the surface temperature is crucial for the CFD simulation to match the measured results.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
HYSPLIT/MACCS Atmospheric Dispersion Model Technical Documentation and Benchmark Analysis
The nuclear accident consequence analysis code MACCS has traditionally modeled dispersion during downwind transport using a Gaussian plume segment model. MACCS is designed to estimate consequence measures such as air concentrations and ground depositions, radiological doses, and health and economic impacts on a statistical basis over the course of a year to produce annualaveraged output measures. The objective of this work is to supplement the Gaussian atmospheric transport and diffusion (ATD) model currently in MACCS with a new option using the HYSPLIT model. HYSPLIT/MACCS coupling has been implemented, with HYSPLIT as an alternative ATD option. The subsequent calculations in MACCS use the HYSPLIT-generated air concentration, and ground deposition values to calculate the same range of output quantities (dose, health effects, risks, etc.) that can be generated when using the MACCS Gaussian ATD model. Based on the results from the verification test cases, the implementation of the HYSPLIT/MACCS coupling is confirmed. This report contains technical details of the HYSPLIT/MACCS coupling and presents a benchmark analysis using the HYSPLIT/MACCS coupling system. The benchmark analysis, which involves running specific scenarios and sensitivity studies designed to examine how the results generated by the traditional MACCS Gaussian plume segment model compare to the new, higher fidelity HYSPLIT/MACCS modeling option, demonstrates the modeling results that can be obtained by using this new option. The comparisons provided herein can also help decision-makers evaluate the potential benefit of using results based on higher fidelity modeling with the additional computational burden needed to perform the calculations. Three sensitivity studies to investigate the potential impact of alternative modeling options, regarding 1) input meteorological data set, 2) method to estimate stability class, and 3) plume dispersion model for larger distances, on consequence results were also performed. The results of these analyses are provided and discussed in this report.
97 MATHEMATICS AND COMPUTING↗
Printed Strain Gauges for Anthropomorphic Test Dummies for Vehicle Crash Testing
In Phase 1 of the technical collaboration between Oak Ridge National Laboratory (ORNL) and Humanetics, additive manufacturing was studied as a method to produce high strain – strain gauges that are embedded in an additively manufactured (AM) anthropomorphic crash test dummy (ATD) to provide high fidelity data to significantly improve vehicle safety. In this study commercially available conductive filament was acquired and the mechanical properties were tested for use in this application. The design space of embedded printed strain gauges was explored with multiple configurations printed and tested for performance. The testing resulted in finding that commercially available filament materials were unable to meet the performance requirements. Finally, an extensive literature survey was performed on advanced manufacturing techniques and novel high strain conductive materials to manufacture strain gauges that can be embedded in to the AM ATD. Humanetics have taken the literature survey and have reached out to material suppliers such as Techmer to provide custom blends of materials for testing. Humanetics will continue to build off of the research that was performed and test custom materials for use in AM ATDs.
36 MATERIALS SCIENCE↗
Experimental Evaluation of the Micro-Environmental Control System in Maintaining Thermal Comfort
The micro-environment in this study refers to the air space and environment around a person that directly impacts his/her thermal sensation. Most existing HVAC systems condition the air of the entire room including the unoccupied space, which leaves a big potential to save energy. This study aims at evaluating the performance of three existing air terminal devices (ATDs) and two heating delivering devices (HDDs) to manage the thermal balance so as not to sacrifice thermal comfort when the ambient unoccupied space temperature is expanded from 21.1-23.9 °C to 18.9-26.1 °C to reduce HVAC load. A 20-segment thermal manikin was put in a full-scale stainless-steel chamber to test with selected ATDs and HDDs. Results show that all the three ATDs with only 50 W cooling power and the heating mat with a reflective box using 60 W heating power were able to recover the thermal comfort in a room of expanded temperature set-point. The cooling performance of the jet was increased more by increasing the supply airflow rate than reducing the supply air temperature, and 8.0 L/s flow rate could remove more than 15.6 W from the manikin. A heating mat that heated the feet by conduction was more efficient than the heating bulb, and with 60 W heating power, it could reduce the heat loss from the manikin by more than 12.2 W.
Kong, Meng↗
Ice Nucleation of Bare and Sulfuric Acid-coated Mineral Dust Particles and Implication for Cloud Properties
Ice nucleation properties of different dust species coated with soluble material are not well understood. We determined the ice nucleation ability of bare and sulfuric acid coated mineral dust particles as a function of temperature (-25 to -35 deg C) and relative humidity with respect to water (RHw). Five different mineral dust species: Arizona test dust (ATD), illite, montmorillonite, quartz and kaolinite were dry dispersed and size-selected at 150 nm and exposed to sulfuric acid vapors in the coating apparatus. The condensed sulfuric acid soluble mass fraction per particle was estimated from the cloud condensation nuclei activated fraction measurements. The fraction of dust particles nucleating ice at various temperatures and RHw was determined using a compact ice chamber. In water-subsaturated conditions, compared to bare dust particles, we found that only coated ATD particles showed suppression of ice nucleation ability while other four dust species did not showed the effect of coating on the fraction of particles nucleating ice. The results suggest that interactions between the dust surface and sulfuric acid vapor are important, such that interactions may or may not modify the surface via chemical reactions with sulfuric acid. At water-supersaturated conditions we did not observed the effect of coating, i.e. the bare and coated dust particles had similar ice nucleation behavior.
Kulkarni, Gourihar R.↗
Determination of L-AP4-bound human mGlu8 receptor amino terminal domain structure and the molecular basis for L-AP4’s group III mGlu receptor functional potency and selectivity
Here, L-2-Amino-4-phosphonobutyric acid (L-AP4) is a known potent and selective agonist for the Group III mGlu receptors. However, it does not show any selectivity among the individual group III mGlu subtypes. In order to understand the molecular basis for this group selectivity, we solved the first human mGlu8 amino terminal domain (ATD) crystal structures in complex with L-glu and L-AP4. In comparison with other published L-glu-bound mGlu ATD structures, we have observed L-glu binds in a significantly different manner in mGlu1. Furthermore, these new structures provided evidence that both the electronic and steric nature of the distal phosphate of L-AP4 contribute to its exquisite Group III functional agonist potency and selectivity.
Schkeryantz, Jeffery M.↗