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At least 253 records · Page 14

Graph-Based Representations and Applications to Process Simulation

Rapid and robust convergence of a process flowsheet is critical to enable large-scale simulations that address core scientific questions related to process design, optimization, and sustainability. However, due to the highly coupled and nonlinear nature of chemical processes, efficiently solving a flowsheet remains a challenge. In this work, we show that graph representations of the underlying physical phenomena in unit operations may help identify potential avenues to systematically reformulate the network of equations and enable more robust topology-based convergence of flowsheets. To this end, we developed graph abstractions of the governing equations of vapor-liquid and liquid-liquid equilibrium separation equipment. These graph abstractions consist of a mesh of interconnected variable nodes and equation nodes that are systematically generated through PhenomeNode, a new open-source library in Python developed in this study. We show that partitioning the graph into separate mass, energy, and equilibrium subgraphs can help decouple nonlinearities and guide decomposition algorithms. By employing the graph abstraction on an industrial separation process for separating glacial acetic acid from water, we implemented a new block decomposition scheme in BioSTEAM and demonstrated that this can accelerate convergence over a traditional sequential modular approach.

Distillation↗

'Electrically-Hot' Convection and Tropical Cyclone Development in the Eastern Atlantic

The depth and intensity of convective-scale "hot" towers in intensifying tropical disturbances has been hypothesized to play a role in tropical cyclogenesis via dynamic and thermodynamic feedbacks on the larger meso-to-synoptic scale circulation. In this investigation we investigate the role that widespread and/or intense lightning-producing convection (i.e., "electrically-hot towers") resident in African Easterly Waves (AEW) may play in tropical cyclogenesis over the eastern Atlantic Ocean. NCEP reanalysis data for the months of July to November for the years 2004, 2006, and 2007 are analyzed for the domain of 5 N - 15 N and 500W - 300 E. Specifically, NCEP data for individual AEWs are partitioned into northerly, southerly, trough, and ridge phases using the 700 hPa meridional winds. Subsequently, information from National Hurricane Center storm reports were divided up into developing and non-developing waves (i.e. tropical cyclogenesis). Finally, composites were created of developing and non-developing waves using the NCEP variables, but with the inclusion of lightning flash count and infrared brightness temperature information. The Zeus and World Wide Lightning Location Network lightning data were used for the lightning information, and the IR brightness temperature data was extracted from the NASA global-merged infrared brightness temperature dataset.

Leppert, Kenneth, II↗

Multitask graph neural networks for elastoplastic response prediction in dual-phase polycrystals

Microstructure-sensitive prediction of elastoplastic response remains a recurring bottleneck in multiscale damage and fatigue modeling, where large ensembles of statistically distinct polycrystals are required to quantify variability and extreme-value behavior. In this work, we develop a multitask graph neural network (GNN) surrogate that maps dual-phase ferrite–martensite polycrystal microstructures to Statistical Volume Element (SVE)-level elastoplastic Quantities of Interest (QoIs). Each SVE is represented as a grain-adjacency graph, with node features encoding phase, geometry, and crystallographic orientation, and edge features encoding relative misorientation. A message-passing graph convolution generates node embeddings, which are pooled into a graph representation and passed to a multitask regression head that jointly predicts 10 scalar QoIs and vector-valued stress–strain responses in orthogonal loading directions across multiple martensite volume fractions and SVE sizes. Results show high accuracy for scalar QoIs and strong agreement for full stress–strain trajectories, with population envelopes reproducing both median behavior and finite-SVE variability across compositions and partition scales. A unified model trained on pooled volume-fraction data preserves most within-regime accuracy relative to regime-specific models while also capturing the broader cross-regime variation reflected in the pooled test set. Distributional comparisons further demonstrate that the surrogate preserves heterogeneity under SVE partitioning, enabling statistically consistent block-wise random-field construction for mesoscale analyses. Overall, the proposed grain-graph surrogate provides a practical pathway to accelerate ensemble-based studies of SVE-level constitutive variability in dual-phase polycrystals.

Crystal plasticity↗

The Urban Fabric of the City as Its Affects Thermal Energy Responses Derived from Remote Sensing Data

The physical geography of the city affects numerous aspects of its interlinked biophysical, social, and land-atmosphere characteristics - those attributes that come together to form the total urban environment. One approach to studying the multitude of interactions that occur as a result of urbanization is to view the city from a systems ecology perspective, where energy and material cycle into and out of the urban milieu. Thus, the urban ecosystem is synergistic in linking land, air, water, and living organisms in a vast network of interrelated physical, human, and biological process. Given the number and the shear complexity of the exchanges and, ultimately, their effects, that occur within the urban environment, we are focusing our research on looking at how the morphology or urban fabric of the city, drives thermal energy exchanges across the urban landscape. The study of thermal energy attributes for different cities provides insight into how thermal fluxes and characteristics are partitioned across the city landscape in response to each city's morphology. We are using thermal infrared remote sensing data obtained at a high spatial resolution from aircraft, along with satellite data, to identify and quantify thermal energy characteristics for 4 U.S. cities: Atlanta, GA, Baton Rouge, LA, Salt Lake City, UT, and Sacramento, CA. Analysis of how thermal energy is spatially distributed across the urban landscapes for these cities provides a unique perspective for understanding how the differing morphology of cities forces land-atmosphere exchanges, such as the urban heat island effect, as well as related meteorological and air quality interactions. Keyword: urban ecosystems, remote sensing, urban heat island

Quattrochi, Dale A.↗

[PVFS 2000: An operational parallel file system for Beowulf]

The approach has been to develop Parallel Virtual File System version 2 (PVFS2) , retaining the basic philosophy of the original file system but completely rewriting the code. It shows the architecture of the server and client components. BMI - BMI is the network abstraction layer. It is designed with a common driver and modules for each protocol supported. The interface is non-blocking, and provides mechanisms for optimizations including pinning user buffers. Currently TCP/IP and GM(Myrinet) modules have been implemented. Trove -Trove is the storage abstraction layer. It provides for storing both data spaces and name/value pairs. Trove can also be implemented using different underlying storage mechanisms including native files, raw disk partitions, SQL and other databases. The current implementation uses native files for data spaces and Berkeley db for name/value pairs.

Ligon, Walt↗

Galileo mission planning for Low Gain Antenna based operations

The Galileo mission operations concept is undergoing substantial redesign, necessitated by the deployment failure of the High Gain Antenna, while the spacecraft is on its way to Jupiter. The new design applies state-of-the-art technology and processes to increase the telemetry rate available through the Low Gain Antenna and to increase the information density of the telemetry. This paper describes the mission planning process being developed as part of this redesign. Principal topics include a brief description of the new mission concept and anticipated science return (these have been covered more extensively in earlier papers), identification of key drivers on the mission planning process, a description of the process and its implementation schedule, a discussion of the application of automated mission planning tool to the process, and a status report on mission planning work to date. Galileo enhancements include extensive reprogramming of on-board computers and substantial hard ware and software upgrades for the Deep Space Network (DSN). The principal mode of operation will be onboard recording of science data followed by extended playback periods. A variety of techniques will be used to compress and edit the data both before recording and during playback. A highly-compressed real-time science data stream will also be important. The telemetry rate will be increased using advanced coding techniques and advanced receivers. Galileo mission planning for orbital operations now involves partitioning of several scarce resources. Particularly difficult are division of the telemetry among the many users (eleven instruments, radio science, engineering monitoring, and navigation) and allocation of space on the tape recorder at each of the ten satellite encounters. The planning process is complicated by uncertainty in forecast performance of the DSN modifications and the non-deterministic nature of the new data compression schemes. Key mission planning steps include quantifying resource or capabilities to be allocated, prioritizing science observations and estimating resource needs for each, working inter-and intra-orbit trades of these resources among the Project elements, and planning real-time science activity. The first major mission planning activity, a high level, orbit-by-orbit allocation of resources among science objectives, has already been completed; and results are illustrated in the paper. To make efficient use of limited resources, Galileo mission planning will rely on automated mission planning tools capable of dealing with interactions among time-varying downlink capability, real-time science and engineering data transmission, and playback of recorded data. A new generic mission planning tool is being adapted for this purpose.

Gershman, R.↗

On k-ary n-cubes: Theory and applications

Many parallel processing networks can be viewed as graphs called k-ary n-cubes, whose special cases include rings, hypercubes and toruses. In this paper, combinatorial properties of k-ary n-cubes are explored. In particular, the problem of characterizing the subgraph of a given number of nodes with the maximum edge count is studied. These theoretical results are then used to compute a lower bounding function in branch-and-bound partitioning algorithms and to establish the optimality of some irregular partitions.

Mao, Weizhen↗

A Latency-Tolerant Partitioner for Distributed Computing on the Information Power Grid

NASA's Information Power Grid (IPG) is an infrastructure designed to harness the power of graphically distributed computers, databases, and human expertise, in order to solve large-scale realistic computational problems. This type of a meta-computing environment is necessary to present a unified virtual machine to application developers that hides the intricacies of a highly heterogeneous environment and yet maintains adequate security. In this paper, we present a novel partitioning scheme. called MinEX, that dynamically balances processor workloads while minimizing data movement and runtime communication, for applications that are executed in a parallel distributed fashion on the IPG. We also analyze the conditions that are required for the IPG to be an effective tool for such distributed computations. Our results show that MinEX is a viable load balancer provided the nodes of the IPG are connected by a high-speed asynchronous interconnection network.

Das, Sajal K.↗

Multi-invariants and bulk replica symmetry

In this paper, we analyze the question of replica symmetry in the bulk for multi-partite entanglement measures in the vacuum state of two dimensional holographic CFTs. We first define a class of multi-partite local unitary invariants, multi-invariants , with a given replica symmetry that acts freely and transitively on the replicas. We look for a subclass of measures such that the dual bulk geometry also preserves replica symmetry. We obtain the most general solution to this problem if we require the bulk to preserve replica symmetry for general configurations of the regions. Orbifolding the bulk solution with the replica symmetry gives us a bulk geometry with a network of conical singularities. Our approach makes it clear that there are infinitely many infinitely large families of multi-invariants such that each family evaluates identically on the holographic state. Geometrically, these are equalities involving volumes of handlebodies, possibly of different genus, at particular points in the moduli space. In certain cases, we check our bulk computation with an explicit calculation in CFT. Finally we comment on the generalization to higher dimension.

AdS-CFT Correspondence↗

The Colorado East River Community Observatory Data Collection

Abstract The U.S. Department of Energy's (DOE) Colorado East River Community Observatory (ER) in the Upper Colorado River Basin was established in 2015 as a representative mountainous, snow‐dominated watershed to study hydrobiogeochemical responses to hydrological perturbations in headwater systems. The ER is characterized by steep elevation, geologic, hydrologic and vegetation gradients along floodplain, montane, subalpine, and alpine life zones, which makes it an ideal location for researchers to understand how different mountain subsystems contribute to overall watershed behaviour. The ER has both long‐term and spatially‐extensive observations and experimental campaigns carried out by the Watershed Function Scientific Focus Area (SFA), led by Lawrence Berkeley National Laboratory, and researchers from over 30 organizations who conduct cross‐disciplinary process‐based investigations and modelling of watershed behaviour. The heterogeneous data generated at the ER include hydrological, genomic, biogeochemical, climate, vegetation, geological, and remote sensing data, which combined with model inputs and outputs comprise a collection of datasets and value‐added products within a mountainous watershed that span multiple spatiotemporal scales, compartments, and life zones. Within 5 years of collection, these datasets have revealed insights into numerous aspects of watershed function such as factors influencing snow accumulation and melt timing, water balance partitioning, and impacts of floodplain biogeochemistry and hillslope ecohydrology on riverine geochemical exports. Data generated by the SFA are managed and curated through its Data Management Framework. The SFA has an open data policy, and over 70 ER datasets are publicly available through relevant data repositories. A public interactive map of data collection sites run by the SFA is available to inform the broader community about SFA field activities. Here, we describe the ER and the SFA measurement network, present the public data collection generated by the SFA and partner institutions, and highlight the value of collecting multidisciplinary multiscale measurements in representative catchment observatories.

54 ENVIRONMENTAL SCIENCES↗

On-line upgrade of program modules using AdaPT

One purpose of our research is the investigation of the effectiveness and expressiveness of AdaPT, a set of language extensions to Ada 83, for distributed systems. As a part of that effort, we are now investigating the subject of replacing, e.g. upgrading, software modules while the software system remains in operation. The AdaPT language extensions provide a good basis for this investigation for several reasons: they include the concept of specific, self-contained program modules which can be manipulated; support for program configuration is included in the language; and although the discussion will be in terms of the AdaPT language, the AdaPT to Ada 83 conversion methodology being developed as another part of this project will provide a basis for the application of our findings to Ada 83 and Ada 9X systems. The purpose of this investigation is to explore the basic mechanisms of the replacement process. With this purpose in mind, we will avoid including issues whose presence would obscure these basic mechanisms by introducing additional, unrelated concerns. Thus, while replacement in the presence of real-time deadlines, heterogeneous systems, and unreliable networks is certainly a topic of interest, we will first gain an understanding of the basic processes in the absence of such concerns. The extension of the replacement process to more complex situations can be made later. A previous report established an overview of the module replacement problem, a taxonomy of the various aspects of the replacement process, and a solution to one case in the replacement taxonomy. This report provides solutions to additional cases in the replacement process taxonomy: replacement of partitions with state and replacement of nodes. The solutions presented here establish the basic principles for module replacement. Extension of these solutions to other more complicated cases in the replacement taxonomy is direct, though requiring substantial work beyond the available funding.

Waldrop, Raymond S.↗

Leveraging Natural Language Processing and Generative Models in Molecular Chemistry: Property Prediction and Novel Compound Generation

The accurate prediction of molecular properties is important for the rational design and the advancement of green chemistry and sustainable materials research. However, the predictive power of traditional computational chemistry methods is limited due to computational restrictions. Here, in this study, we examine an alternative approach to the accurate prediction of properties of organic compounds: natural language processing (NLP)-based molecular embedding. Using viscosity, partition coefficient (log P), and enthalpy of vaporization as test properties through a survey of comprehensive datasets comprising 5695 data points for viscosity, 25 870 data points for log P, and 2296 data points for enthalpy of vaporization. These are important properties for the design of greener, safer, and sustainable chemical processes. Models were trained using NLP methods such as Mol2vec and fine-tuned ChemBERTa, and results were compared with traditional input featurization techniques such as Morgan fingerprints and quantum chemistry derived sigma profiles and DFT features. Among the various machine learning models, Mol2vec demonstrated superior predictive capabilities, achieving the highest correlation coefficient (R 2 = 0.945) and lowest RMSE (0.106 mPa s) for viscosity, as well as high accuracy for log P and enthalpy of vaporization predictions. These findings establish the Mol2vec featurization technique, graph-convolutional neural networks (GCNN), and fine-tuned ChemBERTa model as powerful tools for predictive modeling of organic compounds properties, offering a significant improvement over previously used featurization techniques and opening up strategies for very-high-throughput computational screening. Finally, we integrated ML models with hybrid language-model-based generative adversarial networks (LM-GAN) to generate novel molecular sequences with desirable properties for different research applications. The ability to computationally design solvents with lower viscosity, lower log P, and lower enthalpy of vaporization offers a data-driven route to accelerating the discovery of sustainable alternatives to traditionally toxic solvents.

ChemBERTa↗

Machine learning method for enforcing variable independence in background estimation with LHC data: ABCDisCoTEC

A novel solution is presented for the problem of estimating the backgrounds of a signal search using observed data while simultaneously maximizing the sensitivity of the search to the signal. The 'ABCD method' provides a reliable framework for background estimation by partitioning events into one signal-enhanced region (A) and three background-enhanced control regions (B, C, and D) via two smoothly varying, statistically independent variables. In practice, even slight correlations between the two variables can significantly undermine the method's performance. Thus, choosing appropriate variables by hand can present a formidable challenge, especially when background and signal differ only subtly. To address this issue, the ABCD with distance correlation (ABCDisCo) method was developed to construct two learned variables via a neural network trained to provide strong signal-background discrimination with small values of the distance correlation (DisCo) measure between the two learned variables. However, relying solely on minimizing the DisCo can result in learned variables that may not have distributions of background events that are smoothly varying and localized at extreme values, as necessary for the validity of the background estimation. The ABCDisCo training enhanced with closure (ABCDisCoTEC) method is introduced to solve this issue by directly minimizing the nonclosure, expressed as a dedicated differentiable loss term. This extended method is applied to a data set of proton-proton collisions at a center-of-mass energy of 13 TeV recorded by the CMS detector at the CERN Large Hadron Collider. Additionally, given the complexity of the minimization problem with constraints on multiple loss terms, the modified differential method of multipliers is applied and shown to greatly improve the stability and robustness of the ABCDisCoTEC method, compared to grid search hyperparameter optimization procedures.

Hayrapetyan, Aram [Yerevan Phys. Inst.]↗

Global Methane Budget 2000–2020

Abstract. Understanding and quantifying the global methane (CH4) budget is important for assessing realistic pathways to mitigate climate change. CH4 is the second most important human-influenced greenhouse gas in terms of climate forcing after carbon dioxide (CO2), and both emissions and atmospheric concentrations of CH4 have continued to increase since 2007 after a temporary pause. The relative importance of CH4 emissions compared to those of CO2 for temperature change is related to its shorter atmospheric lifetime, stronger radiative effect, and acceleration in atmospheric growth rate over the past decade, the causes of which are still debated. Two major challenges in quantifying the factors responsible for the observed atmospheric growth rate arise from diverse, geographically overlapping CH4 sources and from the uncertain magnitude and temporal change in the destruction of CH4 by short-lived and highly variable hydroxyl radicals (OH). To address these challenges, we have established a consortium of multidisciplinary scientists under the umbrella of the Global Carbon Project to improve, synthesise, and update the global CH4 budget regularly and to stimulate new research on the methane cycle. Following Saunois et al. (2016, 2020), we present here the third version of the living review paper dedicated to the decadal CH4 budget, integrating results of top-down CH4 emission estimates (based on in situ and Greenhouse Gases Observing SATellite (GOSAT) atmospheric observations and an ensemble of atmospheric inverse-model results) and bottom-up estimates (based on process-based models for estimating land surface emissions and atmospheric chemistry, inventories of anthropogenic emissions, and data-driven extrapolations). We present a budget for the most recent 2010–2019 calendar decade (the latest period for which full data sets are available), for the previous decade of 2000–2009 and for the year 2020. The revision of the bottom-up budget in this 2025 edition benefits from important progress in estimating inland freshwater emissions, with better counting of emissions from lakes and ponds, reservoirs, and streams and rivers. This budget also reduces double counting across freshwater and wetland emissions and, for the first time, includes an estimate of the potential double counting that may exist (average of 23 Tg CH4 yr−1). Bottom-up approaches show that the combined wetland and inland freshwater emissions average 248 [159–369] Tg CH4 yr−1 for the 2010–2019 decade. Natural fluxes are perturbed by human activities through climate, eutrophication, and land use. In this budget, we also estimate, for the first time, this anthropogenic component contributing to wetland and inland freshwater emissions. Newly available gridded products also allowed us to derive an almost complete latitudinal and regional budget based on bottom-up approaches. For the 2010–2019 decade, global CH4 emissions are estimated by atmospheric inversions (top-down) to be 575 Tg CH4 yr−1 (range 553–586, corresponding to the minimum and maximum estimates of the model ensemble). Of this amount, 369 Tg CH4 yr−1 or ∼ 65 % is attributed to direct anthropogenic sources in the fossil, agriculture, and waste and anthropogenic biomass burning (range 350–391 Tg CH4 yr−1 or 63 %–68 %). For the 2000–2009 period, the atmospheric inversions give a slightly lower total emission than for 2010–2019, by 32 Tg CH4 yr−1 (range 9–40). The 2020 emission rate is the highest of the period and reaches 608 Tg CH4 yr−1 (range 581–627), which is 12 % higher than the average emissions in the 2000s. Since 2012, global direct anthropogenic CH4 emission trends have been tracking scenarios that assume no or minimal climate mitigation policies proposed by the Intergovernmental Panel on Climate Change (shared socio-economic pathways SSP5 and SSP3). Bottom-up methods suggest 16 % (94 Tg CH4 yr−1) larger global emissions (669 Tg CH4 yr−1, range 512–849) than top-down inversion methods for the 2010–2019 period. The discrepancy between the bottom-up and the top-down budgets has been greatly reduced compared to the previous differences (167 and 156 Tg CH4 yr−1 in Saunois et al. (2016, 2020) respectively), and for the first time uncertainties in bottom-up and top-down budgets overlap. Although differences have been reduced between inversions and bottom-up, the most important source of uncertainty in the global CH4 budget is still attributable to natural emissions, especially those from wetlands and inland freshwaters. The tropospheric loss of methane, as the main contributor to methane lifetime, has been estimated at 563 [510–663] Tg CH4 yr−1 based on chemistry–climate models. These values are slightly larger than for 2000–2009 due to the impact of the rise in atmospheric methane and remaining large uncertainty (∼ 25 %). The total sink of CH4 is estimated at 633 [507–796] Tg CH4 yr−1 by the bottom-up approaches and at 554 [550–567] Tg CH4 yr−1 by top-down approaches. However, most of the top-down models use the same OH distribution, which introduces less uncertainty to the global budget than is likely justified. For 2010–2019, agriculture and waste contributed an estimated 228 [213–242] Tg CH4 yr−1 in the top-down budget and 211 [195–231] Tg CH4 yr−1 in the bottom-up budget. Fossil fuel emissions contributed 115 [100–124] Tg CH4 yr−1 in the top-down budget and 120 [117–125] Tg CH4 yr−1 in the bottom-up budget. Biomass and biofuel burning contributed 27 [26–27] Tg CH4 yr−1 in the top-down budget and 28 [21–39] Tg CH4 yr−1 in the bottom-up budget. We identify five major priorities for improving the CH4 budget: (i) producing a global, high-resolution map of water-saturated soils and inundated areas emitting CH4 based on a robust classification of different types of emitting ecosystems; (ii) further development of process-based models for inland-water emissions; (iii) intensification of CH4 observations at local (e.g. FLUXNET-CH4 measurements, urban-scale monitoring, satellite imagery with pointing capabilities) to regional scales (surface networks and global remote sensing measurements from satellites) to constrain both bottom-up models and atmospheric inversions; (iv) improvements of transport models and the representation of photochemical sinks in top-down inversions; and (v) integration of 3D variational inversion systems using isotopic and/or co-emitted species such as ethane as well as information in the bottom-up inventories on anthropogenic super-emitters detected by remote sensing (mainly oil and gas sector but also coal, agriculture, and landfills) to improve source partitioning. The data presented here can be downloaded from https://doi.org/10.18160/GKQ9-2RHT (Martinez et al., 2024).

54 ENVIRONMENTAL SCIENCES↗

Using SpF to Achieve Petascale for Legacy Pseudospectral Applications

Pseudospectral (PS) methods possess a number of characteristics (e.g., efficiency, accuracy, natural boundary conditions) that are extremely desirable for dynamo models. Unfortunately, dynamo models based upon PS methods face a number of daunting challenges, which include exposing additional parallelism, leveraging hardware accelerators, exploiting hybrid parallelism, and improving the scalability of global memory transposes. Although these issues are a concern for most models, solutions for PS methods tend to require far more pervasive changes to underlying data and control structures. Further, improvements in performance in one model are difficult to transfer to other models, resulting in significant duplication of effort across the research community. We have developed an extensible software framework for pseudospectral methods called SpF that is intended to enable extreme scalability and optimal performance. Highlevel abstractions provided by SpF unburden applications of the responsibility of managing domain decomposition and load balance while reducing the changes in code required to adapt to new computing architectures. The key design concept in SpF is that each phase of the numerical calculation is partitioned into disjoint numerical kernels that can be performed entirely inprocessor. The granularity of domain decomposition provided by SpF is only constrained by the datalocality requirements of these kernels. SpF builds on top of optimized vendor libraries for common numerical operations such as transforms, matrix solvers, etc., but can also be configured to use open source alternatives for portability. SpF includes several alternative schemes for global data redistribution and is expected to serve as an ideal testbed for further research into optimal approaches for different network architectures. In this presentation, we will describe our experience in porting legacy pseudospectral models, MoSST and DYNAMO, to use SpF as well as present preliminary performance results provided by the improved scalability.

DYNAMO↗

Global Modeling of Tropospheric Chemistry with Assimilated Meteorology: Model Description and Evaluation

We present a first description and evaluation of GEOS-CHEM, a global three-dimensional (3-D) model of tropospheric chemistry driven by assimilated meteorological observations from the Goddard Earth Observing System (GEOS) of the NASA Data Assimilation Office (DAO). The model is applied to a 1-year simulation of tropospheric ozone-NOx-hydrocarbon chemistry for 1994, and is evaluated with observations both for 1994 and for other years. It reproduces usually to within 10 ppb the concentrations of ozone observed from the worldwide ozonesonde data network. It simulates correctly the seasonal phases and amplitudes of ozone concentrations for different regions and altitudes, but tends to underestimate the seasonal amplitude at northern midlatitudes. Observed concentrations of NO and peroxyacetylnitrate (PAN) observed in aircraft campaigns are generally reproduced to within a factor of 2 and often much better. Concentrations of HNO3 in the remote troposphere are overestimated typically by a factor of 2-3, a common problem in global models that may reflect a combination of insufficient precipitation scavenging and gas-aerosol partitioning not resolved by the model. The model yields an atmospheric lifetime of methylchloroform (proxy for global OH) of 5.1 years, as compared to a best estimate from observations of 5.5 plus or minus 0.8 years, and simulates H2O2 concentrations observed from aircraft with significant regional disagreements but no global bias. The OH concentrations are approximately 20% higher than in our previous global 3-D model which included an UV-absorbing aerosol. Concentrations of CO tend to be underestimated by the model, often by 10-30 ppb, which could reflect a combination of excessive OH (a 20% decrease in model OH could be accommodated by the methylchloroform constraint) and an underestimate of CO sources (particularly biogenic). The model underestimates observed acetone concentrations over the South Pacific in fall by a factor of 3; a missing source from the ocean may be implicated.

Bey, Isabelle↗

GASNet-EX RMA Communication Performance on Recent Supercomputing Systems

Partitioned Global Address Space (PGAS) programming models, typified by systems such as Unified Parallel C (UPC) and Fortran coarrays, expose one-sided Remote Memory Access (RMA) communication as a key building block for High Performance Computing (HPC) applications. Architectural trends in supercomputing make such programming models increasingly attractive, and newer, more sophisticated models such as UPC++, Legion and Chapel that rely upon similar communication paradigms are gaining popularity. GASNet-EX is a portable, open-source, high-performance communication library designed to efficiently support the networking requirements of PGAS runtime systems and other alternative models in emerging exascale machines. The library is an evolution of the popular GASNet communication system, building upon 20 years of lessons learned. We present microbenchmark results which demonstrate the RMA performance of GASNet-EX is competitive with MPI implementations on four recent, high-impact, production HPC systems. These results are an update relative to previously published results on older systems. The networks measured here are representative of hardware currently used in six of the top ten fastest supercomputers in the world, and all of the exascale systems on the U.S. DOE road map.

Hargrove, Paul H↗

Implications of Underground Nuclear Explosion Cavity Evolution for Radioxenon Isotopic Composition

Abstract Isotopic ratios of radioxenons sampled in the atmosphere or subsurface can be used to verify the occurrence of an underground nuclear explosion (UNE). Differences in the half-lives of radioactive xenon precursors and their decay-chain networks produce different time-dependent concentration profiles of xenon isotopes allowing isotopic ratios to be used for tracking UNE histories including estimating the time of detonation. In this study, we explore the potential effects of post-detonation cavity processes: precipitation of iodine precursors, gas seepage, and prompt venting on radioxenon isotopic evolution which influences UNE histories. Simplified analytical models and closed-form solutions yielding a potentially idealized radioactive decay/ingrowth chain in a closed and well-mixed system typically have limited application by not including the partitioning of the radionuclide inventory between a gas phase and rock melt created by the detonation and by ignoring gas transport from the cavity to host rock or ground surface. In reality, either subsurface transport or prompt release that is principally responsible for gas signatures violates the closed-system (or batch-mode) assumption. A closed-form solution representing time-dependent source-term activities is extended by considering the cavity partitioning process, slow seepage, and/or prompt release of gases from the cavity and applied to realistic systems.

Sun, Yunwei (ORCID:0000000194801439)↗