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At least 811 records · Page 45

How Do Climate Change Experiments Alter Plot-Scale Climate?

To understand and forecast biological responses to climate change, scientists frequently use field experiments that alter temperature and precipitation. Climate manipulations can manifest in complex ways, however, challenging interpretations of biological responses. We reviewed publications to compile a database of daily plot-scale climate data from 15 active-warming experiments. We find that the common practices of analysing treatments as mean or categorical changes (e.g. warmed vs.unwarmed) masks important variation in treatment effects over space and time. Our synthesis showed that measured mean warming, in plots with the same target warming within a study, differed by up to 1.6° Celsius degrees (63% of target), on average, across six studies with blocked designs. Variation was high across sites and designs: for example, plots differed by 1.1°Celsius degrees (47% of target) on average, for infrared studies with feedback control (n = 3) vs. by 2.2° Celsius degrees (80% of target) on average for infrared with constant wattage designs (n = 2). Warming treatments produce non-temperature effects as well, such as soil drying. The combination of these direct and indirect effects is complex and can have important biological consequences. With a case study of plant phenology across five experiments in our database, we show how accounting for drier soils with warming tripled the estimated sensitivity of budburst to temperature. We provide recommendations for future analyses, experimental design,and data sharing to improve our mechanistic understanding from climate change experiments, and thus their utility to accurately forecast species' responses.

warming experiment↗

Further Refinement of the LEWICE SLD Model

A research project is underway at NASA Glenn Research Center to produce computer software that can accurately predict ice growth for any meteorological conditions for any aircraft surface. This report will present results from version 3.2 of this software, which is called LEWICE. This version differs from previous releases in that it incorporates additional thermal analysis capabilities, a pneumatic boot model, interfaces to external computational fluid dynamics (CFD) flow solvers and has an empirical model for the supercooled large droplet (SLD) regime. An extensive comparison against the database of ice shapes and collection efficiencies that have been generated in the NASA Glenn Icing Research Tunnel (IRT) has also been performed. The complete set of data used for this comparison will eventually be available in a contractor report. This paper will show the differences in collection efficiency and ice shape between LEWICE 3.2 and experimental data. This report will first describe the LEWICE 3.2 SLD model. A semi-empirical approach was used to incorporate first order physical effects of large droplet phenomena into icing software. Comparisons are then made to every two-dimensional case in the water collection database and the ice shape database. Each collection efficiency condition was run using the following four assumptions: 1) potential flow, no splashing; 2) potential flow, with splashing; 3) Navior-Stokes, no splashing; 4) Navi r-Stokes, with splashing. All cases were run with 21 bin drop size distributions and a lift correction (angle of attack adjustment). Quantitative comparisons are shown for impingement limit, maximum water catch, and total collection efficiency. Due to the large number of ice shape cases, comprehensive comparisons were limited to potential flow cases with and without splashing. Quantitative comparisons are shown for horn height, horn angle, icing limit, area, and leading edge thickness. The results show that the predicted results for both ice shape and water collection are within the accuracy limits of the experimental data for the majority of cases.

Wright, William B.↗

Spectroscopic camera analysis of the roles of molecularly assisted reaction chains during detachment in JET L-mode plasmas

The roles of the molecularly assisted ionization (MAI), recombination (MAR) and dissociation (MAD) reaction chains with respect to the purely atomic ionization and recombination processes were studied experimentally during detachment in low-confinement mode (L-mode) plasmas in JET with the help of experimentally inferred divertor plasma and neutral conditions, extracted previously from filtered camera observations of deuterium Balmer emission, and the reaction coefficients provided by the ADAS, AMJUEL and H2VIBR atomic and molecular databases. The direct contribution of MAI and MAR in the outer divertor particle balance was found to be inferior to the electron–atom ionization (EAI) and electron–ion recombination (EIR). Near the outer strike point, a strong atom source due to the D$^+_2$ -driven MAD was, however, observed to correlate with the onset of detachment at outer strike point temperatures of T e,osp = 0.9 –2.0 eV via increased plasma-neutral interactions before the increasing dominance of EIR at T e,osp < 0.9 eV, followed by increasing degree of detachment. The analysis was supported by predictions from EDGE2D-EIRENE simulations which were in qualitative agreement with the experimental observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Nuclear excitation functions for medical isotope production: Targeted radionuclide therapy via nat IR$(d, x)$ 193m Pt

193m Pt is an Auger emitting radionuclide which may have therapeutic potential, particularly when labeled to the chemotherapeutic drug cisplatin. One challenge to broader explorations of its clinical potential is the need for production routes with high specific activity. As part of a larger campaign to address gaps in reaction data for emerging medical radionuclides, this work seeks to characterize the nat Ir(d,x) reactions as a potential production pathway for 193m Pt. A stacked target irradiation, consisting of natural iridium, iron, nickel, and copper foils, was performed using a 33 MeV deuteron beam at the Lawrence Berkeley National Laboratory 88-Inch Cyclotron. This measurement, along with previous experimental data, suggests an energy window between 11 to 18 MeV to maximize the production and radiopurity of 193m Pt. This experiment has yielded cross sections for 43 channels of deuteron-induced reactions from threshold to 30 MeV, including the first experimental results of nat Ir(d,x) 188m1+g,190m1+g Ir (cumulative), nat Ni(d,x) 56,57,58 m,58g Co (independent), nat Cu(d,x) 61 Co (cumulative) and nat Fe(d,x) 53 Fe, 48 V (cumulative). The results were compared with literature data, the TENDL-2023 database, and default theoretical calculations from the TALYS-2.04, CoH-3.6.0, EMPIRE 3.2.3, and ALICE-2020 reaction modeling codes. Here, this work presents another example of the lack of predictive capabilities for this set of modern nuclear-reaction modeling codes, and highlights the unsatisfactory modeling of experimental cross sections. Experimental data are important to improve the codes in general, and new experimental results can be used to improve the models. Finally, this measurement has revealed the need for an updated evaluation of the nat Cu(d,x) 63 Zn deuteron monitor reaction.

193mPt↗

High-throughput virtual laboratory for drug discovery using massive datasets

Time-to-solution for structure-based screening of massive chemical databases for COVID-19 drug discovery has been decreased by an order of magnitude, and a virtual laboratory has been deployed at scale on up to 27,612 GPUs on the Summit supercomputer, allowing an average molecular docking of 19,028 compounds per second. Over one billion compounds were docked to two SARS-CoV-2 protein structures with full optimization of ligand position and 20 poses per docking, each in under 24 hours. GPU acceleration and high-throughput optimizations of the docking program produced 350× mean speedup over the CPU version (50× speedup per node). GPU acceleration of both feature calculation for machine-learning based scoring and distributed database queries reduced processing of the 2.4 TB output by orders of magnitude. The resulting 50× speedup for the full pipeline reduces an initial 43 day runtime to 21 hours per protein for providing high-scoring compounds to experimental collaborators for validation assays.

97 MATHEMATICS AND COMPUTING↗

Screening two-dimensional materials with topological flat bands

The topological flat band (TFB) has been proposed theoretically in various lattice models, to exhibit a rich spectrum of intriguing physical behaviors. However, the experimental demonstration of flat band (FB) properties has been severely hindered by the lack of materials realization. In this study, by screening materials from a first-principles materials database, we identify a group of two-dimensional materials with TFBs near the Fermi level, covering some simple line-graph and generalized line-graph FB lattice models. These include the kagome sublattice of O in Ti O 2 yielding a spin-unpolarized TFB, and that of V in ferromagnetic V 3 F 8 yielding a spin-polarized TFB. The monolayer Nb 3 Te Cl 7 and its counterparts from element substitution are found to be breathing-kagome-lattice crystals. The family of monolayer II I 2 V I 3 compounds exhibit a TFB representing the coloring-triangle lattice model. Re F 3 , Mn F 3 , and Mn Br 3 are all predicted to be diatomic-kagome-lattice crystals, with TFB transitions induced by atomic substitution. Finally, Hg F 2 , Cd F 2 , and Zn F 2 are discovered to host dual TFBs in the diamond-octagon lattice. Our findings pave the way to further experimental exploration of eluding FB materials and properties.

36 MATERIALS SCIENCE↗

Experimental Stage Separation Tool Development in NASA Langley's Aerothermodynamics Laboratory

As part of the research effort at NASA in support of the stage separation and ascent aerothermodynamics research program, proximity testing of a generic bimese wing-body configuration was conducted in NASA Langley's Aerothermodynamics Laboratory in the 20-Inch Mach 6 Air Tunnel. The objective of this work is the development of experimental tools and testing methodologies to apply to hypersonic stage separation problems for future multi-stage launch vehicle systems. Aerodynamic force and moment proximity data were generated at a nominal Mach number of 6 over a small range of angles of attack. The generic bimese configuration was tested in a belly-to-belly and back-to-belly orientation at 86 relative proximity locations. Over 800 aerodynamic proximity data points were taken to serve as a database for code validation. Longitudinal aerodynamic data generated in this test program show very good agreement with viscous computational predictions. Thus a framework has been established to study separation problems in the hypersonic regime using coordinated experimental and computational tools.

Murphy, Kelly J.↗

Report detailing comparative analysis of results from high flux isotope reactor and national institute of standards technology small-angle neutron scattering experiments

The major issues regarding irradiation effects are discussed in [1-3] and have also been discussed in previous progress and milestone reports. As noted previously, of the many significant issues discussed, the issue considered to have the most impact on the current regulatory process is that associated with effects of neutron irradiation on RPV steels at high fluence, for long irradiation times, and as affected by neutron flux. It is clear that embrittlement of RPV steels is a critical issue that may limit LWR plant life extension. The primary objective of the LWRSP RPV task is to develop robust predictions of transition temperature shifts (TTS) at high fluence ( t) to at least 1020 n/cm 2 (>1 MeV) pertinent to plant operation of some pressurized water reactors (PWR) for 80 full power years. Correlations between the high flux test reactor results and low flux surveillance specimens must be established for proper RPV embrittlement predictions of the current nuclear power fleet. Additionally, a complete understanding of defect evolution for high nickel RPV steels is needed to characterize the embrittlement potential of Mn-Ni-enriched precipitates (MNPs), particularly for the high fluence regime. While understanding of copper-enriched precipitates (CRPs) have been fully developed, the recent discovery and experimental verification [4] of late blooming MNPs with little to no copper for nucleation has stimulated research efforts to understand the evolution of these phases. New and existing databases will be combined to support developing physically based models of TTS for high fluence-low flux ( < 10 11n/cm 2 -s) conditions, beyond the existing surveillance database, to neutron fluences of at least 1 1020 n/cm2 (>1 MeV). Moreover, large number of various RPV materials have been irradiated in ATR-2 experiment and will be jointly studied by University of California Santa Barbara (UCSB) and ORNL to address majority of microstructural characteristics discussed above, see Ref. [5] and [6] for details. UCSB has performed a large number of SANS experiments in the past at the National Institute of Standards and Technology (NIST) Center for Neutron Research (NCNR). These data are taken from RPV steels irradiated in a wide range of flux-fluence space and will be very useful in comparing to the upcoming UCSB ATR-2 irradiation characterization since most of the SANS experiments with ATR-2 materials will be performed at ORNL High Flux Isotope Reactor (HFIR). However in the previous report [7], some discrepancies were observed between HFIR and NCNR generated data. One of the hypotheses was that there was some kind of extra scattering occurring off the sample holders that results in the HFIR curves falling above the NCNR curves. To test this hypothesis, UCSB provided thermally aged samples that have been previously run at NCNR to ORNL for testing at HFIR while ORNL performed some improvements to experimental set up at HFIR. This report provides the status for the Level 3 Milestone (M3LW-15OR0402013), Complete report detailing comparative analysis of results from High Flux Isotope Reactor and National Institute of Standards and Technology small-angle neutron scattering experiments. This milestone is associated with small-angle neutron scattering characterization at the High Flux Isotope Reactor of various model alloys that had been previously characterized at NCNR by UCSB.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Myna

The additive manufacturing (AM) community has been developing digital factory tools over the past decade to better leverage the multi-modal process data coming out of the advanced manufacturing process. As a result, numerous databases of additive manufacturing process data exist in the literature and in the archival storage of disparate research groups. While some efforts have been made to create a standard ontology for storing and sharing AM data, in practice a variety of data structures are used to store AM build data, even within a single institution. This causes many problems for maintainability and extensibility when attempting to integrate computational modeling tools with experimental data to either validate models or to provide further insight into results and trends. Myna is a Python-based framework that aims to decrease the effort needed to connect individual computational models to the variety of AM process data that exist in different research groups and institutions. This type of software is sometimes referred to as "middleware" or “glueware,” in that it connects disparate databases and applications into a single computational ecosystem. Instead of maintaining unique interfaces between each application and each database, developers can create a single interface from each application to Myna and thereby gain access to the implemented database connections. Similarly, developing a database connection in Myna provides access to the developed simulation applications. This framework greatly simplifies the maintainability of model applications that rely on experimental data. Using external simulation tools, users will also be able to run pre-configured workflows using the built-in workflow manager. Several examples of input files are provided with Myna for different workflows, including melt pool geometry predictions and detailed melt pool and solidification microstructure predictions.

Knapp, GerryL. [Oak Ridge National Laboratory (ORN↗

Optical Vibrational Spectroscopic Investigation of Natural and Synthetic Analogs of Uranyl Oxyhydroxyhydrate Minerals

Uranyl oxy-hydroxy-hydrate minerals are common alteration products of uraninite (UO2+x) which is chemically and structurally analogous to uranium dioxide nuclear fuel. Therefore, structural and spectroscopic investigations of these alteration minerals and their analogous anthropogenic counterparts can provide insight into the environmental behavior of nuclear fuel cycle materials. Previously, we compiled available vibrational spectroscopic data for uranyl minerals in the Compendium of Uranium Raman and Infrared Experimental Spectra (CURIES) and found that only 37% of known uranyl oxy-hydroxy-hydrate minerals had spectra readily available in the literature and existing databases for inclusion therein. Furthermore, no available infrared spectra for this mineral group were included in CURIES. To expand our understanding of the spectroscopic features of uranyl oxy-hydroxy-hydrates and the structural origins thereof, we collected, and now include in CURIES, Raman and infrared spectra for an additional 12 uranyl hydroxide phases. To better understand the impact of structural and compositional variations of these phases on their spectroscopic features, we compare Raman spectra of different anion sheet topological groups and of analogous phases hosting different counter cations. We identify spectroscopic variations related to differences in equatorial bonding and structural changes as a result of cation substitution. We also prepare a uranyl hydroxide phase via hydrolysis of uranyl fluoride (UO2F2) as an analog of hydrolysis reactions that occur in nuclear fuel cycle materials; and we find that the alteration product of UO2F2, despite chemical and structural similarities to uranyl oxy-hydroxy-hydrate minerals, is readily distinguishable from related mineral phases using Raman spectroscopy. In this work, we provide new insights into the structural origins of spectroscopic features in uranyl oxy-hydroxy-hydrate minerals, improve the average Raman spectrum for this group of minerals, and thereby improve capabilities for identifying these mineral species and related anthropogenic phases using Raman spectroscopy.

Barth, Brodie [ORNL] (ORCID:0000000256142601)↗

Shock Initiation Measurements of PBX 9404; Lot 10102Y, FY2018

This report details a series of 5 shock initiation experiments on PBX 9404, Lot 10102Y. These experiments cover a pressure range of 2.98-6.66 GPa, and were conducted at the LANL TA-40 Chamber 9 gun facility. 4 experiments (shot numbers 1s-1665-1668) were performed using the single-stage gas gun, and the fifth on the two- stage gun (shot number 2s-1079). A pair of cylindrical PBX 9404 30 degree wedges were assembled into a right cylinder (nominally 43 mmØ and 23 mm tall) with an embedded electromagnetic velocity (EMV) gauge pack- age glued between them. A 'stirrup' EMV gauge was also glued to the impact face of the target. The gauges consist of Al conductors sandwiched between FEP Teflon, and produce a voltage proportional to local particle velocity as they move through a static magnetic field. Gauges are nominally spaced 0.8 mm apart for the first 7.5 mm of the depth of the target. Precise gauge depths for each experiment are given in their respective small scale database entries. All glue bonds were made with Dow Corning 733 Silicone. The configuration of this experiment is shown in Fig. 1. A summary of experimental conditions explored is given in Table I.

42 ENGINEERING↗

BWR Spent Nuclear Fuel Acquisition and Testing to Support DOE-NE High Burnup Spent Fuel Data Project

The Office of Spent Fuel and Waste Disposition (SFWD) within the US Department of Energy (DOE) Office of Nuclear Energy (NE) established the Spent Fuel and Waste Science and Technology (SFWST) campaign to conduct research and development (R&D) activities related to the storage, transportation, and disposal of spent nuclear fuel (SNF) and high-level radioactive waste. The SFWST program was created within SFWD to address issues of extended or long-term SNF storage and transportation. Some near-term objectives of SFWST are to use a science-based, engineering-driven approach to: Support the enhancement of the technical bases to support the continued safe and secure dry storage of SNF for extended periods; Support the enhancement of the technical bases for retrieving SNF after extended dry storage; Support the enhancement of the technical bases for transporting high burnup (HBU) fuel and transporting low burnup fuel and HBU fuel after dry storage DOE-NE, in partnership with the Electric Power Research Institute, developed the High Burnup Spent Fuel Data Project to perform a large-scale demonstration and laboratory-scale testing of HBU pressurized water reactor (PWR) fuels (exceeding 45 gigawatt-days per metric ton of uranium [GWd/MTU]). Under this project, 25 sister rods—which are rods that have the same design, power histories, and other characteristics—were removed from assemblies at the North Anna Nuclear Power Station and sent to Oak Ridge National Laboratory (ORNL) in January 2016. ORNL performed detailed nondestructive examination (NDE) on all 25 rods. The NDE consisted of visual examinations, gamma and neutron scanning, profilometry and rod length measurements, and eddy current examinations. After completing the NDE, 10 of the sister rods were delivered to Pacific Northwest National Laboratory (PNNL) in a NAC International, Inc. legal-weight truck cask in September 2018 for destructive examination (DE). To date, SFWD work has focused on the PWR fuel that is part of the Sister Rod Test program. No boiling water reactor (BWR) fuel has been tested in the program, and the data needs that were identified for the PWR fuel have not been collected for BWR fuel. The goal to obtain six to nine BWR rods and test them at ORNL will support closing this important data gap. BWR fuel comprises approximately 56% of the total fuel assemblies currently in storage at nuclear power plants in the United States. BWR nuclear fuel and cladding designs and manufacturing are significantly different from PWRs. Differences include the following: BWR fuel pellets are larger than PWR pellets; Variations of Zircaloy-2 (including liners) are used instead of the Zircaloy-4 cladding materials used in PWRs; Clad manufacturing and stress-relief processes are different between PWRs and BWRs; The fuel rod dimensions are different because larger rod diameters and thicker cladding are used in BWRs; BWR fuel typically has lower internal rod pressures and sees vastly different operating conditions than PWR fuel (i.e., two-phase flow); BWR assemblies are “canned,” meaning each assembly is surrounded by a metal fuel channel; BWR cladding is often composed of an inner pure Zr liner that has widely different mechanical properties than the Zircaloy-2 alloy and exhibits a stronger affinity for hydrogen; The BWR SNF generally has more total hydrogen in the cladding/liner than typical PWR fuel; The construction of the PWR and BWR assemblies is vastly different; BWR rods are solidly attached to the assembly nozzles and experience a much different vibration and shock load than PWR rods, which are “floating” within a grid system attached to guide tubes, and the rods sit loosely on the bottom end plates. These numerous differences will affect the way the BWR SNF responds under dry storage preparation processes (e.g., vacuum drying) and during transportation. The results collected in the PWR experimental program must be compared with a subset of similar data collected on BWR SNF to establish a technical basis for whether the larger PWR database is sufficient to bound the BWR SNF end-of-life conditions as is currently assumed for several fuel/clad properties. Changes that occur in both fuel types at HBU could exacerbate any mechanical property differences. As the fuel burnup increases, several changes occur that might affect the performance of the fuel, cladding, and assembly hardware in storage and transportation. These changes include increased cladding corrosion layer thickness, increased cladding hydrogen content, increased cladding creep strains, increased fission gas release, and the formation of the HBU structure at the surface of the fuel pellets. The Nuclear Regulatory Commission (NRC) limits the current maximum rod-averaged burnup to 62 GWd/MTU due to these changes and the lack of data at higher burnups.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

User Manual for the Thermal Hydraulic Code SE2RCT

SE2-ANL is a modified version of SUPERENERGY-2 which interfaces the power distribution in the ANL maintained physics codes for the user. SE2RCT is a special version of SE2-ANL developed for specific use on models of the Experimental Breeder Reactor-II (EBR-II). SE2RCT fulfills a specific role in the calculated results as part of the Fuels Irradiation and Physics Database (FIPD) and is built to connect with the Physics and Analysis DataBase (PADB) for metallic fuel research and development in advanced sodium-cooled fast reactors (SFRs) created for EBR-II. SE2RCT is primarily a thermal analysis code that interfaces with the RCT based pin power details instead of the built-in pin power dehomogenization strategy in SE2-ANL. Beyond the thermal hydraulic calculation, the SE2RCT code provides detailed axial distributions of the RCT calculated results. SE2RCT also calculates the the axial distribution of pin wise DPA for the cladding materials which is part of the FIPD calculated results. This report serves as the user manual for SE2RCT and thus eliminates the QA gap of missing documentation on the SE2RCT software. All of the features and limitations of SE2RCT are documented in this report. The input and output specifications of SE2RCT are discussed in detail, and some unique features of SE2RCT, e.g. accurate pin power and temperature results for problems with non-uniform composition within an assembly, are also demonstrated and tested.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Identification of Promising Alternative Mono-Alcohol Fuel Blend Components for Spark Ignition Engines

Alcohols are attractive fuel blendstocks for spark ignition engines due to their high octane values and potentially positive influence on performance and emission. Although methanol, ethanol, and butanol have been widely studied, other biomass-derived alcohols may have similar or better properties. However, it is not feasible to experimentally investigate the fuel potential of every molecule. The goals of this study were to develop a methodology for rapid screening of a fuel property database for mono-alcohols and to identify alcohols with the potential of blending to produce advantaged motor gasolines. A database was developed with 13 fuel properties of all saturated C1–C10 mono-alcohols. A decision framework was used to evaluate alcohols suitable for blending in gasoline for spark ignition engines in two scenarios: low-range (up to 15 vol%) blends and high-range (greater than 40 vol%) blends. The low-range blend cases resulted in the identification of 48 alcohols. In the case of high-range blending, only six alcohols were found to be suitable. This is the first study to systematically evaluate all C1–C10 saturated alcohols for blending with gasoline using relevant fuel properties. A novel aspect of this study is the evaluation of the influence of errors in predicted property values. These scenario screenings focus attention on a smaller number of promising candidate molecules, and the approach could be modified for other classes of fuel molecules, engine types, and fuel blending goals.

42 ENGINEERING↗

140,142 Ce Neutron Cross Section Resolved Resonance Region Evaluation

A resolved resonance region evaluation of 140,142 Ce was conducted by Oak Ridge National Laboratory. Requested by the US Nuclear Criticality Safety Program, this evaluation is based on recent high-resolution transmission and capture high-resolution measurements of nat Ce and 142 Ce conducted at JRC-Geel at the Geel Linear Accelerator facility. It is also based on recently measured thermal constants available from the EX FOR database. Starting from the resonance parameters from the ENDF/B-VIII.0 library and following a preliminary R-matrix analysis, an updated set of resonance parameters and corresponding covariance in formation was derived by the fit of these experimental datasets using the Reich–Moore approximation of the R-matrix theory, as implemented in the SAMMY code system. The resolved resonance region upper energy limit for 140 Ce was kept at 200 keV, whereas the 142 Ce resonance region was extended from 13 to 26 keV. This new evaluation was found to be in good agreement not only with several integral quantities of interest to the reactor physics community, but also with the stellar Maxwellian-averaged cross section.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

PYK-SubstitutionOME: an integrated database containing allosteric coupling, ligand affinity and mutational, structural, pathological, bioinformatic and computational information about pyruvate kinase isozymes

Interpreting changes in patient genomes, understanding how viruses evolve and engineering novel protein function all depend on accurately predicting the functional outcomes that arise from amino acid substitutions. To that end, the development of first-generation prediction algorithms was guided by historic experimental datasets. However, these datasets were heavily biased toward substitutions at positions that have not changed much throughout evolution (i.e. conserved). Although newer datasets include substitutions at positions that span a range of evolutionary conservation scores, these data are largely derived from assays that agglomerate multiple aspects of function. To facilitate predictions from the foundational chemical properties of proteins, large substitution databases with biochemical characterizations of function are needed. We report here a database derived from mutational, biochemical, bioinformatic, structural, pathological and computational studies of a highly studied protein family—pyruvate kinase (PYK). A centerpiece of this database is the biochemical characterization—including quantitative evaluation of allosteric regulation—of the changes that accompany substitutions at positions that sample the full conservation range observed in the PYK family. We have used these data to facilitate critical advances in the foundational studies of allosteric regulation and protein evolution and as rigorous benchmarks for testing protein predictions. We trust that the collected dataset will be useful for the broader scientific community in the further development of prediction algorithms.

59 BASIC BIOLOGICAL SCIENCES↗

CompNanoTox2015: novel perspectives from a European conference on computational nanotoxicology on predictive nanotoxicology

A first European Conference on Computational Nanotoxicology, CompNanoTox, was held in November 2015 in Benahavís, Spain with the objectives to disseminate and integrate results from the European modeling and database projects (NanoPUZZLES, ModENPTox, PreNanoTox, MembraneNanoPart, MODERN, eNanoMapper and EU COST TD1204 MODENA) as well as to create synergies within the European NanoSafety Cluster. This conference was supported by the COST Action TD1204 MODENA on developing computational methods for toxicological risk assessment of engineered nanoparticles and provided a unique opportunity for crossfertilization among complementary disciplines. The efforts to develop and validate computational models crucially depend on high quality experimental data and relevant assays which will be the basis to identify relevant descriptors. The ambitious overarching goal of this conference was to promote predictive nanotoxicology, which can only be achieved by a close collaboration between the computational scientists (e.g. database experts, modeling experts for structure, (eco) toxicological effects, performance and interaction of nanomaterials) and experimentalists from different areas (in particular toxicologists, biologists, chemists and material scientists, among others). The main outcome and new perspectives of this conference are summarized here.

nanoqsar↗

Database of Inlet and Exhaust Noise Shielding for Wedge-Shaped Airframe

An experiment to measure the noise shielding of the blended wing body design concept was developed using a simplified wedge-shaped airframe. The experimental study was conducted in the Langley Anechoic Noise Research Facility. A wideband, omnidirective sound source in a simulated engine nacelle was held at locations representative of a range of engine locations above the wing. The sound field around the model was measured with the airframe and source in place and with source alone, using an-array of microphones on a rotating hoop that is also translated along an axis parallel to the airframe axis. The insertion loss was determined from the difference between the two resulting contours. Although no attempt was made to simulate the noise characteristics of a particular engine, the broadband noise source radiated sound over a range of scaled frequencies encompassing 1 and 2 times the blade passage frequency representative of a large, high-bypass-ratio turbofan engine. The measured data show that significant shielding of the inlet-radiated noise is obtained in the area beneath and upstream of the model. The data show the sensitivity of insertion loss to engine location.

Gerhold, Carl H.↗