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At least 793 records · Page 44

Development of a multi-layer canopy model for E3SM Land Model with support for heterogeneous computing

The vertical structure of vegetation canopies creates micro-climates. However, the land components of most Earth System Models, including the Energy Exascale Earth System Model (E3SM), typically neglect vertical canopy structure by using a single layer big-leaf representation to simulate water, CO 2 , and energy exchanges between the land and the atmosphere. In this study, we developed a Multi-Layer Canopy Model for the E3SM Land Model to resolve the micro-climate created by vegetation canopies. The model developed in this study re-implements the CLM-ml_v1 to support heterogeneous computing architectures consisting of CPUs and GPUs and includes three additional optimization-based stomatal conductance models. The use of Portable, Extensible Toolkit for Scientific Computation provides a speedup of 25–50 times on a GPU relative to a CPU. The numerical implementation of the model was verified against CLM-ml_v1 for a month-long simulation using data from the Ameriflux US-University of Michigan Biological Station site. Model structural uncertainty was explored by performing control simulations for five stomatal conductance models that exclude and include the control of plant hydrodynamics (PHD) on photosynthesis. The bias in simulated sensible and latent heat fluxes was lower when PHD was accounted for in the model. Additionally, six idealized simulations were performed to study the impact of three environmental variables (i.e. air temperature, atmospheric CO 2 , and soil moisture) on canopy processes (i.e. net CO 2 assimilation, leaf temperature, and leaf water potential). Increasing air temperature reduced net CO 2 assimilation and increased air temperature. Net CO 2 assimilation increased at higher atmospheric CO 2 , while decreasing soil moisture resulted in lower leaf water potential.

54 ENVIRONMENTAL SCIENCES↗

Traffic safety analysis and model updating for freeways using Bayesian method

Freeway crash prediction models are the basic of traffic safety research, yet crash occurrence and the influencing factors change over time. In order to make sure the implemented safety models fit the current traffic environment, this study conducts a comparative analysis of 2017 and 2020 datasets collected from freeways in Suzhou, China. Herein, considering the spatial correlation among analysis units and the hierarchical data structure, a Bayesian conditional autoregressive negative binomial (CAR-NB) model and a Bayesian hierarchical CAR-NB (HCAR-NB) model were used to explore the safety influencing factors, and a traditional NB model was developed for further comparison. To update the HCAR-NB model from 2017 to 2020, Bayesian inference with informative priors was used to improve its goodness of fit and efficiency. Preliminary results showed that 1) the HCAR-NB model outperformed the NB model and CAR-NB model in prediction accuracy, and 2) the number of crashes was significantly correlated with average speed, speed variance, road segment length, number of lanes, and presence of ramps. The potential for safety improvement (PSI) method was applied to the modeling results to identify hotspots for the two years. The results confirmed that the hotspots spatiotemporally shifted among the freeways. The proposed crash prediction model and updating method are expected to assist implementation of informed countermeasures for freeway safety improvement.

97 MATHEMATICS AND COMPUTING↗

Bridging the gap between experiments and simulations using machine learning

The physics of inertial confinement fusion is rich and complex. Simulation codes that are used to design experiments are computationally expensive and lack the predictive capability required for extensive parameter exploration in search of a high-performing design for laser direct drive. In this work we use deep learning to build a fast emulator of experiments. To facilitate the development of the deep-learning model, an autoencoder is used to reduce the dimensionality of the input space. Two deep learning models are developed. One model is trained on a vast array of simulation data and is subsequently calibrated to expensive and limited experimental data using a technique known as “transfer learning.” The other model is trained on a statistical model and is subsequently calibrated using experimental data. A comparative study of the two predictive models is carried out. The models potentially reproduce key experimental observables with high accuracy and unprecedented inference times relative to those achieved with simulation codes. These models facilitate rapid exploration of a high dimensional input parameter space.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Accuracy optimized neural networks do not effectively model optic flow tuning in brain area MSTd

Accuracy-optimized convolutional neural networks (CNNs) have emerged as highly effective models at predicting neural responses in brain areas along the primate ventral stream, but it is largely unknown whether they effectively model neurons in the complementary primate dorsal stream. We explored how well CNNs model the optic flow tuning properties of neurons in dorsal area MSTd and we compared our results with the Non-Negative Matrix Factorization (NNMF) model, which successfully models many tuning properties of MSTd neurons. To better understand the role of computational properties in the NNMF model that give rise to optic flow tuning that resembles that of MSTd neurons, we created additional CNN model variants that implement key NNMF constraints – non-negative weights and sparse coding of optic flow. While the CNNs and NNMF models both accurately estimate the observer's self-motion from purely translational or rotational optic flow, NNMF and the CNNs with nonnegative weights yield substantially less accurate estimates than the other CNNs when tested on more complex optic flow that combines observer translation and rotation. Despite its poor accuracy, NNMF gives rise to tuning properties that align more closely with those observed in primate MSTd than any of the accuracy-optimized CNNs. This work offers a step toward a deeper understanding of the computational properties and constraints that describe the optic flow tuning of primate area MSTd.

60 APPLIED LIFE SCIENCES↗

Gas side heat transfer: 2-D flow

Significant progress was made in advancing the idea of establishing a unified approach for predicting airfoil heat transfer for a wide range of operating conditions and geometries. Preliminary results are encouraging and further mixing length (ml) turbulence modeling ideas will be explored, concentrating on transition behavior. The capability of available modeling techniques to predict airfoil surface heat transfer distributions in a two-dimensional flow field was assessed, experimental data as required for model verification were acquired, and improvements in the analytic models was made and verified.

York, R.↗

Technology Developments Integrating a Space Network Communications Testbed

As future manned and robotic space explorations missions involve more complex systems, it is essential to verify, validate, and optimize such systems through simulation and emulation in a low cost testbed environment. The goal of such a testbed is to perform detailed testing of advanced space and ground communications networks, technologies, and client applications that are essential for future space exploration missions. We describe the development of new technologies enhancing our Multi-mission Advanced Communications Hybrid Environment for Test and Evaluation (MACHETE) that enable its integration in a distributed space communications testbed. MACHETE combines orbital modeling, link analysis, and protocol and service modeling to quantify system performance based on comprehensive considerations of different aspects of space missions. It can simulate entire networks and can interface with external (testbed) systems. The key technology developments enabling the integration of MACHETE into a distributed testbed are the Monitor and Control module and the QualNet IP Network Emulator module. Specifically, the Monitor and Control module establishes a standard interface mechanism to centralize the management of each testbed component. The QualNet IP Network Emulator module allows externally generated network traffic to be passed through MACHETE to experience simulated network behaviors such as propagation delay, data loss, orbital effects and other communications characteristics, including entire network behaviors. We report a successful integration of MACHETE with a space communication testbed modeling a lunar exploration scenario. This document is the viewgraph slides of the presentation.

hybrid simulation↗

Decode the Workload: Training Deep Learning Models for Efficient Compute Cluster Representation

Monitoring the status of a high throughput computing cluster running computationally intensive production jobs is a crucial yet challenging system administration task due to the complexity of such systems. To this end, we train autoencoders using the Linux kernel CPU metrics of the cluster. Additionally, we explore assisting these models with graph neural networks to share information across threads within a compute node. The models are compared in terms of their ability to: 1) Produce a compressed latent representation that captures the salient features of the input, 2) Detect anomalous activity, and 3) Make distinction between different kinds of jobs run at Jefferson Lab. The goal is to have a robust encoder whose compressed embeddings are used for several downstream tasks. We extend this study further by deploying these models in a human-in-the-loop production-based setting for the anomaly detection task and discuss the associated implementation aspects such as continual learning and the criterion to generate alarms. This study represents a first step in the endeavor towards building self-supervised large-scale foundation models for computing centers.

Mohammed, Ahmed↗

Validation of Reactive Flow Capabilities in PAGOSA

Several reactive flow modeling capabilities are studied and applied to physics problems of interest in the PAGOSA hydrocode with an emphasis on validation. The Davis equation of state and the Arrhenius shock temperature dependent WSD (AWSD) reactive flow model have been implemented by the author in PAGOSA over the last year. These high-explosive modeling options along with the previously existing HE-JWL equation of state and the SURF/SURFplus reactive flow models are discussed, exercised and compared. Validation of the models analyze numerical results against experimental data from cylinder tests, two-stage gas gun experiments and proton radiography (pRad) experiments. Applications of the modeling options are explored involving both HMX based PBX 9501 and TATB based PBX 9502. The effect of mesh size is considered for prediction of phenomena such as corner turning and dead zones, and the relative code performance of the modeling options is discussed.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Decadal Prediction Efforts in GMAO (Global Modeling and Assimilation Office)

The Global Modeling and Assimilation Office (GMAO) plans to use our GEOS-5 atmosphere-ocean general circulation model (AOGCM) to explore issues associated with predictability on decadal time scales and to contribute to the decadal prediction project that is part ofCMIP5. The GEOS-5 AOGCM is comprised of the GEOS-5 AGCM with the Catchment Land Surface Model, coupled to GFDL's MOM, version 4. We have assimilation systems for both the atmosphere and ocean. For our climate prediction efforts, the atmosphere will be initialized from the GEOS-5 Modem Era Retrospective-analysis for Research and Applications (MERRA), available from 1979 to present at 112 resolution, and from 1948 to present at 2 resolution. The ocean assimilation is conducted within the coupled model framework, using the MERRA as a constraint for both the atmosphere and the ocean. The decadal prediction experiments will be conducted with a 1 atmosphere and a 112 ocean. Some initial results will be presented, focusing on initialization aspects of the GEOS-5 system.

Rienecker, Michele M.↗

Degradation and deforestation increase the sensitivity of the Amazon Forest to climate extremes

About 40% of the Brazilian Amazon has been deforested or suffered changes in forest structure through degradation (selective logging, fires, and fragmentation). The impact of forest degradation on the forest’s sensitivity to climate extremes has not been fully explored because of a lack of data and the complex interplay of forest structure and climate drivers. Here, we combined forest structure data from 545 airborne lidar transects (375 ha each) across the Brazilian Amazon with the Ecosystem Demography Model (ED2). We explore the forest’s functional response to near-present (1981–2019) climate extremes under observed forest structure from lidar ( Control ) and two forest structure change scenarios: (1) forest recovery by excluding all future deforestation and degradation ( Recovery ) and (2) expansion of selective logging and deforestation ( Degradation ). Using the Control simulation, we found a close and positive association between local forest aboveground biomass and the predicted gross primary productivity (GPP) and evapotranspiration (ET). Moreover, both GPP and ET respond negatively to extremes in vapor pressure deficit and downwelling shortwave irradiance in degraded forests in Eastern and Southern Amazon, indicating high sensitivity to droughts. Locally high-biomass forest patches showed little or no negative response of GPP and ET to extreme drought conditions whereas low-biomass forest patches in the same locations—typically degraded forest canopies—responded negatively to higher moisture stress. The results from the Recovery scenario showed similar results to simulations with observed structure; however, under the Degradation scenario, low-biomass forest patches became more abundant, resulting in more regions where GPP and ET are negatively impacted by hot drought conditions according to the ED2 model. Our results suggest that local forest structure is a critical determinant of an ecosystem’s response to climate variability, and that the loss of canopy trees in the Amazon through forest degradation could increase and expand forest vulnerability to droughts.

54 ENVIRONMENTAL SCIENCES↗

A Test of Sensitivity to Convective Transport in a Global Atmospheric CO2 Simulation

Two approximations to convective transport have been implemented in an offline chemistry transport model (CTM) to explore the impact on calculated atmospheric CO2 distributions. GlobalCO2 in the year 2000 is simulated using theCTM driven by assimilated meteorological fields from the NASA s Goddard Earth Observation System Data Assimilation System, Version 4 (GEOS-4). The model simulates atmospheric CO2 by adopting the same CO2 emission inventory and dynamical modules as described in Kawa et al. (convective transport scheme denoted as Conv1). Conv1 approximates the convective transport by using the bulk convective mass fluxes to redistribute trace gases. The alternate approximation, Conv2, partitions fluxes into updraft and downdraft, as well as into entrainment and detrainment, and has potential to yield a more realistic simulation of vertical redistribution through deep convection. Replacing Conv1 by Conv2 results in an overestimate of CO2 over biospheric sink regions. The largest discrepancies result in a CO2 difference of about 7.8 ppm in the July NH boreal forest, which is about 30% of the CO2 seasonality for that area. These differences are compared to those produced by emission scenario variations constrained by the framework of Intergovernmental Panel on Climate Change (IPCC) to account for possible land use change and residual terrestrial CO2 sink. It is shown that the overestimated CO2 driven by Conv2 can be offset by introducing these supplemental emissions.

Bian, H.↗

Triangular lattice Hubbard model physics at intermediate temperatures

Moiré systems offer an exciting playground to study the many-body effects of strongly correlated electrons in regimes that are not easily accessible in conventional material settings. Motivated by a recent experiment on WSe 2 /WS 2 moiré bilayers [Y. Tang et al., Nature (London) 579, 353 (2020)], which realized a triangular superlattice with a small hopping (of approximately 10 Kelvin), with tunable density of holes, we explore the Hubbard model on the triangular lattice for intermediate temperatures t ≲ T < U. Employing finite-temperature Lanczos calculations and closely following the fitting protocols used in the experiment, we recover the observed trends in the reported Curie-Weiss temperature Θ with filling, using the reported interaction strength U/t=20. Here, we focus on the large increase of |Θ| on decreasing the density below half filling and the sign change of Θ at higher fillings, which signals the onset of ferromagnetism. The increase in |Θ| is also seen in the t–J model (the low-energy limit of the Hubbard model) in the intermediate temperature range, which we clarify is opposite to the trend in its high temperature limit. Differences between the low, intermediate, and high temperature regimes are discussed. Our numerical calculations also capture the crossover between short-range antiferromagnetic to ferromagnetic order in the intermediate temperature regime, a result broadly consistent with the experimental findings. We find that this behavior is a finite-temperature remnant of the underlying zero-temperature phase transition, which we explore with ground-state density matrix renormalization group calculations. We provide evidence of ferromagnetism characterized by weak (but robust) correlations that explain the small Θ seen in the experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Modeling Growth Kinetics, Interspecies Cell Fusion, and Metabolism of a Clostridium acetobutylicum / Clostridium ljungdahlii Syntrophic Coculture

ABSTRACT Clostridium acetobutylicum and Clostridium ljungdahlii grown in a syntrophic culture were recently shown to fuse membranes and exchange cytosolic contents, yielding hybrid cells with significant shifts in gene expression and growth phenotypes. Here, we introduce a dynamic genome-scale metabolic modeling framework to explore how cell fusion alters the growth phenotype and panel of metabolites produced by this binary community. Computational results indicate C. ljungdahlii persists in the coculture through proteome exchange during fusing events, which endow C. ljungdahlii cells with expanded substrate utilization, and access to additional reducing equivalents from C. acetobutylicum -evolved H 2 and through acquisition of C. acetobutylicum -native cofactor-reducing enzymes. Simulations predict maximum theoretical ethanol and isopropanol yields that are increased by 0.64 mmol and 0.39 mmol per mmol hexose sugar consumed, respectively, during exponential growth when cell fusion is active. This modeling effort provides a mechanistic explanation for the metabolic outcome of cellular fusion and altered homeostasis achieved in this syntrophic clostridial community. IMPORTANCE Widespread cell fusion and protein exchange between microbial organisms as observed in synthetic C. acetobutylicum / C. ljungdahlii culture is a novel observation that has not been explored in silico . The mechanisms responsible for the observed cell fusion events in this culture are still unknown. In this work, we develop a modeling framework that captures the observed culture composition and metabolic phenotype, use it to offer a mechanistic explanation for how the culture achieves homeostasis, and identify C. ljungdahlii as primary beneficiary of fusion events. The implications for the events described in this study are far reaching, with potential to reshape our understanding of microbial community behavior synthetically and in nature.

59 BASIC BIOLOGICAL SCIENCES↗

Data-driven Stellar Models

We developed a data-driven model to map stellar parameters ( T eff , log g , and [Fe/H]) accurately and precisely to broadband stellar photometry. This model must, and does, simultaneously constrain the passband-specific dust reddening vector in the Milky Way, R. The model uses a neural network to learn the (de-reddened) absolute magnitude in one band and colors across many bands, given stellar parameters from spectroscopic surveys and parallax constraints from Gaia. To demonstrate the effectiveness of this approach, we train our model on a data set with spectroscopic parameters from LAMOST, APOGEE, and GALAH, Gaia parallaxes, and optical and near-infrared photometry from Gaia, Pan-STARRS 1, Two Micron All Sky Survey and Wide-field Infrared Survey Explorer. Testing the model on these data sets leads to an excellent fit and a precise—and by construction—accurate prediction of the color–magnitude diagrams in many bands. This flexible approach rigorously links spectroscopic and photometric surveys, and also results in an improved, T eff -dependent R. As such, it provides a simple and accurate method for predicting photometry in stellar evolutionary models. Our model will form a basis to infer stellar properties, distances, and dust extinction from photometric data, which should be of great use in 3D mapping of the Milky Way. Our trained model can be obtained at doi:10.5281/zenodo.3902382.

79 ASTRONOMY AND ASTROPHYSICS↗

ParFlow Sand Tank: A tool for groundwater exploration

The ParFlow Sand Tank model is an open source application designed to allow users to interactively simulate and visualize groundwater movement through the subsurface. The app is designed for both research and education; teaching hydrogeology concepts and making it easy explore and run sophisticated groundwater simulations. Our goal is to support increased accessibility and usability of research grade hydrology tools for research and teaching. The Sand Tank application simulates groundwater and surface water fluxes as well as contaminant transport in real time using the integrated physical hydrology model ParFlow (Kollet & Maxwell, 2006; Maxwell & Miller, 2005; Osei-Kuffuor et al., 2014) and the particle tracking code EcoSlim (Maxwell et al., 2019). ParFlow is a numerical hydrology model that simulates spatially distributed groundwater and surface water flow. It is a well established research tool with more than 90 publications documenting its development use to advance our understanding of groundwater dynamics and groundwater surface water interactions from the hillslope to the continental scale e.g. (Condon et al., 2020; Condon & Maxwell, 2019; Maxwell & Condon, 2016). It is designed for efficient parallel computation and has been run on many platforms spanning from laptops to supercomputers. However, one of the challenges of ParFlow is that it requires significant training and hydrologic expertise to develop simulations. The Sand Tank application makes this model accessible to anyone for education and exploration. Our application uses ParFlow for its simulation backend and ParaView for the data loading and processing. The communication infrastructure relies on the ParaViewWeb framework. We use model templates deployed in Docker images to setup the Sand Tank framework. Users can build the application locally or interact with it through our web deployment. When interacting with a template users can interactively change model parameters like subsurface processes or pump/inject water into the subsurface and watch the system respond to their changes in real time as the simulation runs. Additionally, our template setup will allow more advanced users to build custom templates of increasing complexity for both research and educational purposes.

54 ENVIRONMENTAL SCIENCES↗

Robust Combined Heat and Hybrid Power (CHHP) for High Electrical Efficiency Cogeneration

Georgia Tech (Prime Recipient), the University of Texas at El Paso (UTEP) and the National Energy Technology Laboratory (NETL) investigated a hybrid fuel cell/ gas turbine system concept as a combined heat and hybrid power (CHHP) system for both robust and high power-to-process heat ratio cogeneration. The novelty of the proposed system entailed the distinct, elevated electrical efficiencies it maintains while simultaneously supporting a broad span of heating needs (e.g., supply temperatures) demanded across variable heat loads. The scope included: 1) leveraging a pioneering national lab facility configured for dynamic system operability development of hybrid fuel cell/gas turbine cycles; 2) enabling technology development to adjust and modulate the quality and quantity of thermal supply to bottoming heat loads via novel extreme temperature gas bypass valves. Hybrid fuel cell/gas turbine systems have primarily been reduced-to-practice in a constrained (e.g., initial proof-of-concept) manner and have still demonstrated considerable electrical efficiencies. However, these pre-pilot systems have focused upon electrical efficiencies and electrical power generation as the exclusive energy demand. Such hybrid systems had not been extensively researched or developed for flexible and variable operation consisting of both power and heat demands; however, these variable combined power and heat demands are characteristic of many types of manufacturers such as animal/poultry processing, bakeries and milk/flour/pastry manufacturing, textile mills, and electrochemical processing. Commercially, developing the system into a working combined heat and power system benefits these types of manufacturers by allowing them to meet their power and heat demands at a lower cost, higher efficiency, and/or through onsite generation. Therefore, the technical scope of this project was largely to study and facilitate these hybrid systems as combined heat and hybrid power (CHHP) systems that include dynamic operability for variable heat and power loads and/or grid dynamics for various types of manufacturers. Simulation results were used to predict the performance of the CHHP system and conceptually develop it to achieve desired dynamic operability. Experimentally, the primary goal was to design, manufacture, and experiment upon a high-temperature bypass valve. Experimental data included air mass flow rates through the valve orifice when the valve was changed to variable extent between fully closed and fully open. The experimental data was then used to create a semi-empirical computational model of the bypass valve. Concluded simulation goals for the research included developing computational heat exchanger models for the hybrid system inclusive of the bottoming heat exchanger and the recuperative heat exchanger, and then combining the computational recuperator model with the computational valve model. Afterwards, the computational models were then integrated to predict the dynamic operation of hybrid fuel cell/gas turbine cycles throughout a design space and reporting such. The scope stated in the preceding paragraph was packaged into five specific goals: 1) enabling the simulation of dynamic combined heat and power through the creation of computational, modular heat exchanger models; 2) simulation and exploration of the CHHP system’s performance by integrating the heat exchanger models with the national lab’s pre-existing hybrid system (computational) simulation, but without the recuperator bypass valve concept in order to initially determine how the (baseline) system behaves and can be controlled in order to meet variable heat and power demands; 3) development and initial deployment of the high-temperature recuperator bypass valve technology in order to confirm and characterize the approach; 4) usage of the experimental data for the valve to create a semi-empirical computational model for the bypass valve which could then be combined with the heat exchanger computational models; 5) repeat of the second task of simulating and exploring the system’s performance, but this time including the bypass valve to resolve its efficacy. Tasks were successfully completed, and the general notion of flexibly operating, high electrical efficiency CHHP was further corroborated. Supportive details are provided in the report.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Growth and Stability of Stratiform Carrollite (CuCo2S4) in the Tenke-Fungurume Ore District, Central African Copperbelt

Abstract Carrollite (CuCo2S4) is the main ore mineral of the critical battery metal cobalt, yet, surprisingly, detailed characterization of its thermodynamic properties and of its trace element contents remain sparse in the scientific literature. To fill these knowledge gaps, we generated the first thermodynamic data set for carrollite using well-characterized samples obtained from the stratiform sulfide mineralization style at Fungurume 88 deposit in the Democratic Republic of Congo. Detailed mineralogical investigation of these same samples suggests that carrollite has limited ability to incorporate other ‘sweetener’ elements (except Cu and Ni) by substitution mechanisms. Modeling using CHNOSZ 2.0.0. software and an integrated Cu-Co-S-O thermodynamic data set provides insights into the stability of carrollite relative to other Co-bearing minerals under physicochemical conditions relevant to the Central African Copperbelt. Further exploration of these models indicates that dropping redox potential in the mineralizing system is insufficient to explain the mineral-scale and deposit-scale zonation patterns commonly observed in Cu-Co deposits of the Central African Copperbelt. Instead, factors such as increasing pH, decreasing T, decreasing sulfur activity, or some combination of changing physicochemical parameters may need to be invoked to explain these zonation trends. At the Fungurume 88 deposit, the absence of linnaeite (Co3S4) suggests that ore precipitation occurred at temperatures cooler than 211 °C. From our pH-logfO2 diagrams, and relative to higher temperatures, such a lower T regime is marked by a greater degree of offset between the modeled Cu and Co solubility contours, thus facilitating a more differentiated and zoned distribution of these two metals at the deposit scale. Our models are offered to the geoscience community as exceptionally useful tools for modeling and visualizing the Cu-Co-S-O systematics and may be applied to a variety of geological and geometallurgical questions in the Central African Copperbelt and other deposits elsewhere.

Mineralogy↗