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DOE OSTI2014

Substrate and environmental controls on microbial assimilation of soil organic carbon: a framework for Earth System Models

Microbial assimilation of soil organic carbon is one of the fundamental processes of global carbon cycling and it determines the magnitude of microbial biomass in soils. Mechanistic understanding of microbial assimilation of soil organic carbon and its controls is important for to improve Earth system models ability to simulate carbon-climate feedbacks. Although microbial assimilation of soil organic carbon is broadly considered to be an important parameter, it really comprises two separate physiological processes: one-time assimilation efficiency and time-dependent microbial maintenance energy. Representing of these two mechanisms is crucial to more accurately simulate carbon cycling in soils. In this study, a simple modeling framework was developed to evaluate the substrate and environmental controls on microbial assimilation of soil organic carbon using a new term: microbial annual active period (the length of microbes remaining active in one year). Substrate quality has a positive effect on microbial assimilation of soil organic carbon: higher substrate quality (lower C:N ratio) leads to higher ratio of microbial carbon to soil organic carbon and vice versa. Increases in microbial annual active period from zero stimulate microbial assimilation of soil organic carbon; however, when microbial annual active period is longer than an optimal threshold, increasing this period decreases microbial biomass. The simulated ratios of soil microbial biomass to soil organic carbon are reasonably consistent with a recently compiled global dataset at the biome-level. The modeling framework of microbial assimilation of soil organic carbon and its controls developed in this study offers an applicable ways to incorporate microbial contributions to the carbon cycling into Earth system models for simulating carbon-climate feedbacks and to explain global patterns of microbial biomass.

Xu, Xiaofeng↗

DOE OSTI2025

A GPU‐Based Ocean Dynamical Core for Routine Mesoscale‐Resolving Climate Simulations

Abstract We describe an ocean hydrostatic dynamical core implemented in Oceananigans optimized for Graphical Processing Unit (GPU) architectures. On 64 A100 GPUs, equivalent to 16 computational nodes in current state‐of‐the‐art supercomputers, our dynamical core can simulate a decade of near‐global ocean dynamics per wall‐clock day at an 8‐km horizontal resolution; a resolution adequate to resolve the ocean's mesoscale eddy field. Such efficiency, achieved with relatively modest hardware resources, suggests that climate simulations on GPUs can incorporate fully eddy‐resolving ocean models. This removes a major source of systematic bias in current IPCC coupled model projections, the parameterization of ocean eddies, and represents a major advance in climate modeling. We discuss the computational strategies, focusing on GPU‐specific optimization and numerical implementation details that enable such high performance.

Silvestri, Simone [Massachusetts Institute of Tech↗

DOE OSTI2013

On the use of genetic algorithm to optimize industrial assets lifecycle management under safety and budget constraints

The purpose of this paper is to describe the method and tool dedicated to optimize investments planning for industrial assets. These investments may either be preventive maintenance tasks, asset enhancements or logistic investments such as spare parts purchases. The two methodological points to investigate in such an issue are: 1. The measure of the profitability of a portfolio of investments 2. The selection and planning of an optimal set of investments 3. The measure of the risk of a portfolio of investments The measure of the profitability of a set of investments in the IPOP tool is synthesised in the Net Present Value indicator. The NPV is the sum of the differences of discounted cash flows (direct costs, forced outages...) between the situations with and without a given investment. These cash flows are calculated through a pseudo-Markov reliability model representing independently the components of the industrial asset and the spare parts inventories. The component model has been widely discussed over the years but the spare part model is a new one based on some approximations that will be discussed. This model, referred as the NPV function, takes for input an investments portfolio and gives its NPV. The second issue is to optimize the NPV. If all investments were independent, this optimization would be an easy calculation, unfortunately there are two sources of dependency. The first one is introduced by the spare part model, as if components are indeed independent in their reliability model, the fact that several components use the same inventory induces a dependency. The second dependency comes from economic, technical or logistic constraints, such as a global maintenance budget limit or a safety requirement limiting the residual risk of failure of a component or group of component, making the aggregation of individual optimum not necessary feasible. The algorithm used to solve such a difficult optimization problem is a genetic algorithm. After a description of the features of the software a test case is presented showing the influence of the optimization algorithm parameters on its efficiency to find an optimal investments planning. (authors)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Modular Design of Advanced Catalytic Materials Using Hybrid Organic-Inorganic Raspberry Particles

Catalysis is one of the most sophisticated areas of materials research that encompasses a diverse set of materials and phenomena occurring on multiple length and time scales. Designing catalysts that can be broadly applied toward global energy and environmental challenges requires the development of universal frameworks for complex catalytic systems through rational and independent (or quasi-independent) optimization of multiple structural and compositional features. Toward addressing this goal, a modular platform is presented in which sacrificial organic colloids bearing catalytic nanoparticles on their surfaces self-assemble with matrix precursors, simultaneously structuring the resulting porous networks and fine-tuning the locations of catalyst particles. This strategy allows combinatorial variations of the material building blocks and their organization, in turn providing numerous degrees of freedom for optimizing the material's functional properties, from the nanoscale to the macroscale. The platform enables systematic studies and rational design of efficient and robust systems for a wide range of catalytic and photocatalytic reactions, as well as their integration into industrial and other real-life environments.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Modeling plasticity-mediated void growth at the single crystal scale: A physics-informed machine learning approach

Modeling the evolution of voids during plastic flow as well as their effects on plastic dissipation is critical for both component manufacturing and lifetime estimation purposes. To this end, we propose a rate-dependent constitutive model to homogenize the effects of semi-randomly distributed voids on single crystal plasticity whilst capturing void interaction and plastic anisotropy. Here, this present work focuses on the case of face centered cubic crystals to introduce an anisotropic gauge function applicable within the crystal plasticity formalism. The approach combines analytical methods to describe the micromechanics of the system in combination with symbolic regression to capture analytically intractable mechanisms from data. The hybrid framework uses a physics-informed genetic programming-based symbolic regression algorithm to solve a multiform optimization problem simultaneously producing a new gauge function and a new strain rate equation. This is also a multi-objective optimization problem with many competing objectives. A new search and selection step is introduced to the genetic algorithm that promotes convergence toward a global solution that better satisfies all the objectives. Overall, the symbolic equations produced leverage data-driven methods to achieve greater accuracy than comparable alternatives on an analytically intractable problem while maintaining model transparency.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Chapter 8: A 'Global' View on Bifacial Gain: Dependence on Geographic Location and Environmental Conditions

The simulation results presented in this chapter demonstrate how bifacial PV systems can bring a performance gain all around the globe, resolving a certain misbelief that they may only form a niche market restricted to specific locations or installations. Global predictions, based on irradiance, indicate bifacial gains in the order of 50% of the natural albedo for equator-facing systems with optimized tilt angle. In locations with low clearness index, the bifacial gain can even be higher. At system level the bifacial gain will be reduced by 20% to 50% relative to a free-standing panel, due to increased self-shading and to limitation of the diffuse irradiance on the rear by adjacent sheds. Even though the rear side irradiance of a bifacial module is inherently inhomogeneous, due to self-shading and external mounting structures, our simulations have shown that the RSD of the total irradiance does not exceed 5%, even at very high albedo, and will usually be much smaller. The simulation methods applied in this chapter and their ongoing integration into commercially available software tools, like PVsyst, will give system designers and installers more visibility on the configuration layout of a bifacial PV plant at their specific location, the associated bifacial gain and the effect on their return on investment.

14 SOLAR ENERGY↗

DOE OSTI2014

D{sub 3h} [A-CE{sub 3}-A]{sup −} (E = Al and Ga, A = Si, Ge, Sn, and Pb): A new class of hexatomic mono-anionic species with trigonal bipyramidal carbon

The non-classical trigonal bipyramidal carbon (TBPC) arrangement generally exists as transition states (TSs) in nucleophilic bimolecular substitution (S{sub N}2) reactions. Nevertheless, chemists have been curious about whether such a carbon bonding could be stable in equilibrium structures for decades. As the TBPC arrangement was normally realized as cationic species theoretically and experimentally, only one anionic example ([At-C(CN){sub 3}-At]{sup −}) was computationally devised. Herein, we report the design of a new class of anionic TBPC species by using the strategy similar to that for stabilizing the non-classical planar hypercoordinate carbon. When electron deficient Al and Ga were used as the equatorial ligands, eight D{sub 3h} [A-CE{sub 3}-A]{sup −} (E = Al and Ga, A = Si, Ge, Sn, and Pb) TBPC structures were found to be the energy minima rather than TSs at both the B3LYP and MP2 levels. Remarkably, the energetic results at the CCSD(T) optimization level further identify [Ge-CAl{sub 3}-Ge]{sup −} and [Sn-CGa{sub 3}-Sn]{sup −} even to be the global minima and [Si-CAl{sub 3}-Si]{sup −} and [Ge-CGa{sub 3}-Ge]{sup −} to be the local minima, only slightly higher than their global minima. The electronic structure analyses reveal that the substantial ionic C–E bonding, the peripheral E–A covalent bonding, and the axial mc-2e (multi center-two electrons) bonding play roles in stabilizing these TBPC structures. The structural simplicity and the high thermodynamic stability suggest that some of these species may be generated and captured in the gas phase. Furthermore, as mono-anionic species, their first vertical detachment energies are differentiable from those of their nearest isomers, which would facilitate their characterization via experiments such as the negative ion photoelectron spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Sub-quantum Fisher information

We report the quantum Fisher information (QFI) plays a crucial role in quantum information theory and in many practical applications such as quantum metrology. However, computing the QFI is generally a computationally demanding task. In this work we analyze a lower bound on the QFI which we call the sub-quantum Fisher information (sub-QFI). The bound can be efficiently estimated on a quantum computer for an n-qubit state using 2n qubits. The sub-QFI is based on the super-fidelity, an upper bound on Uhlmann's fidelity. We analyze the sub-QFI in the context of unitary families, where we derive several crucial properties including its geometrical interpretation. In particular, we prove that the QFI and the sub-QFI are maximized for the same optimal state, which implies that the sub-QFI is faithful to the QFI in the sense that both quantities share the same global extrema. Based on this faithfulness, the sub-QFI acts as an efficiently computable surrogate for the QFI for quantum sensing and quantum metrology applications. Finally, we provide additional meaning to the sub-QFI as a measure of coherence, asymmetry, and purity loss.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Unraveling the Origin of Glassy Thermal Transport in Medium-Entropy Semiconductors: From Nanoscale Phase Segregation to Atomic-Scale Lattice Distortion

Thermoelectric (TE) materials can directly and reversibly convert heat into electricity, offering a promising pathway for reshaping the global energy landscape. The performance of thermoelectric materials is evaluated using the figure of merit, zT = S 2 σT/κ, which can be optimized by improving Seebeck coefficient (S) and electrical conductivity (σ) while suppressing the thermal conductivity (κ) at the operating temperature (T). Here, we introduce a medium-entropy metal chalcogenide that exhibits phonon-glass electron-crystal behavior. The conventional perspective hypothesizes that the suppression of thermal transport arises solely from disordered atomic occupation, which enhances alloy scattering mechanisms for phonon transport. However, emerging evidence suggests the presence of structural and chemical inhomogeneity at multiple length scales in entropy-engineered materials, a phenomenon that has rarely been investigated in detail.

Liu, Yukun [Northwestern Univ]↗

DOE OSTI2019

Surrogate Optimization of Computationally Expensive Black-Box Problems with Hidden Constraints (SHEBO) v1.0

SHEBO (surrogate optimization of problems with hidden constraints and expensive black-box objectives) is an efficient optimization algorithm that employs surrogate models to solve computationally expensive black-box simulation optimization problems that have hidden constraints. Hidden constraints are encountered when the objective function evaluation does not return a value for a parameter vector. These constraints are often encountered in optimization problems in which the objective function is computed by a black-box simulation code. SHEBO uses a combination of local and global search strategies together with an evaluability prediction function and a dynamically adjusted evaluability threshold to iteratively select new sample points.

Mueller, Juliane↗

DOE OSTI2023

Exploring numerical blow-up phenomena for the Keller–Segel–Navier–Stokes equations

The Keller–Segel–Navier–Stokes system governs chemotaxis in liquid environments. This system is to be solved for the organism and chemoattractant densities and for the fluid velocity and pressure. It is known that if the total initial organism density mass is below 2π there exist globally defined generalised solutions, but what is less understood is whether there are blow-up solutions beyond such a threshold and its optimality. Motivated by this issue, a numerical blow-up scenario is investigated. Approximate solutions computed via a stabilised finite element method founded on a shock capturing technique are such that they satisfy a priori bounds as well as lower and L 1 (Ω) bounds for the organism and chemoattractant densities. In particular, these latter properties are essential in detecting numerical blow-up configurations, since the non-satisfaction of these two requirements might trigger numerical oscillations leading to non-realistic finite-time collapses into persistent Dirac-type measures. Our findings show that the existence threshold value 2π encountered for the organism density mass may not be optimal and hence it is conjectured that the critical threshold value 4π may be inherited from the fluid-free Keller–Segel equations. Additionally it is observed that the formation of singular points can be neglected if the fluid flow is intensified.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Development and Comparison of Purgeable Mercury Values in SRR Samples Measured by SRNL and Eurofins FGS

Savannah River Remediation (SRR) requested the development of mercury speciation capabilities at the Savannah River National Laboratory (SRNL) to support the Liquid Waste Operations at SRS. As part of that method development, SRR requested that SRNL Analytical Development (AD) compare their results with those obtained from their outside contract laboratory, Eurofins Frontier Global Sciences (FGS). This document reports on this method development work as well as the comparative analyses conducted between the two laboratories. Development, optimization, and validation were undertaken at SRNL to produce a method for the species-specific analysis of dissolved gaseous mercury (DGM) in samples from SRR. It was determined that DGM present in SRR samples represented a combination of various soluble and volatile mercury species- and is thus referred to in this document as purgeable mercury. A method has been developed and analytically validated for the analysis of purgeable mercury in caustic nuclear waste. Using multivariate optimization method, purge flow rate was determined to be highly correlated with increased response (p=0.023). Total recovery of spiked purgeable mercury from deionized water was 99.4 ±10.6% and 91.6 ±14.9% from spiked high-activity tank waste samples. Calibration, by external calibration and standard addition calibration, maintained a mean accuracy of 101 ±5% and 99.9 ±1.7%, respectively. This method represents a decrease in sample handling and processing over currently standard methods and represents a more amenable method for purgeable mercury analysis in liquid nuclear waste.1 An interlaboratory comparison was performed between SRNL and Eurofins FGS in the co-analysis of three quarterly Tank 50 samples. Two samples demonstrated no statistically significant difference (p=0.271, p=0.0811), with one sample biased 30% low to a statistically significant degree (p=0.0432). Large mean uncertainty was present in the results reported by both laboratories (±15% and 40% from SRNL and Eurofins), with no significant difference observed in uncertainty (p=0.934). Across all co-analyzed samples, no significantly difference was observed in precision (p=0.205) or reported values (p=0.352) between SRNL and Eurofins. These results indicate that SRNL-AD may provide data to the customer of statistically similar quality.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1982

CELSS System Control Overview

A CELSS presents unique control problems at all levels. The question of how much control is necessary (as opposed to just useful) is addressed. On the largest scale, that of overall system control, this reduces to the question, ""Is a CELSS that has been designed for steady-state balance in all its flows, with the addition of reasonable amounts of buffering, stable in the face of perturbations from that operating point?'' That is, if some inadvertent perturbation occurs (temporary shutdown of some component, for example), will the system return to its original operating point without the imposition of a global control scheme? If the system is stable in that sense, any kind of large-scale control scheme will be useful for optimizing the system, but will not be necessary.

Auslander, D. M.↗

NASA NTRS1989

An empirical study of the performance of APMOVPE AM0 InP homojunction solar cells as a function of emitter thickness and doping, and base doping

Their excellent radiation resistance and conversion efficiencies greater than 20 percent, measured under global conditions, make InP shallow-homojunction solar cells very attractive for space or terrestrial application. In addition, modeling studies show that, for optimized design, efficiencies of these devices should exceed 20 percent even under AM0 conditions. However, a systematic experimental investigation of the influence of the various cell design parameters on cell performance has not as yet been made. For the n+/p/p+ structures investigated in the previous modeling study, the design parameters include the impurity concentrations and thicknesses of the emitter and base layers. In the work reported here, researchers discuss an experimental investigation of the effects on cell performance of varying the impurity concentrations of the emitter and base and thickness of the emitter.

Wanlass, M. W.↗

NASA NTRS2001

NAPS as an Alertness Management Strategy

Today, 24-hour operations are necessary to meet the demands of our society and the requirements of our industrialized global economy. These around-the-clock demands pose unique physiological challenges for the humans who remain central to safe and productive operations. Optimal alertness and performance are critical factors that are increasingly challenged by unusual, extended, or changing work/rest schedules. Technological advancements and automated systems can exacerbate the challenges faced by the human factor in these environments. Shift work, transportation demands, and continuous operations engender sleep loss and circadian disruption. Both of these physiological factors can lead to increased sleepiness, decreased performance, and a reduced margin of safety. These factors can increase vulnerability to incidents and accidents in operational settings. The consequences can have both societal effects (e.g., major destructive accidents such as Three Mile Island, Exxon Valdez, Bhopal) and personal effects (e.g., an accident driving home after a night shift).

Rosekind, Mark R.↗

NASA NTRS2004

Co-axial Joint Technology Applied to Antenna Backup Structures

The increasing demand to improve focusing accuracy and to accommodate higher frequencies in space communications and radio astronomy has created significant challenges for improving the capability of the constituent systems in radio antennas and telescopes. One important system is the radio antenna/telescope backup structure connections. The backup structure is a key element in providing a stable, precise and rigid support for the reflective surface. The ideal connection for these types of structures is rigid and concentric resulting in minimal deformation with stress/strain curves that are linear, repeatable and exhibiting no hysteresis over the entire service load range. Conceivably such a connection could be designed so that the stress/strain curve mimics the stress/strain characteristics of the connecting member in both tension and compression. When this is achieved then such joints can be said to be 'invisible' in the global behavior of the backup structure. At that point, overall reflector deflection becomes more linear and highly predictable. In conjunction with this advantage, optimized backup structure geometries, adaptive reflectors and compensating algorithms can best be applied in producing an instrument of unparalleled performance. This paper introduces Co-Axial Joint (CAJ) technology as the practical and economical means to produce an invisible connection.

trusses↗

NASA NTRS2014

Experimental Aeroheating Study of Mid-L/D Entry Vehicle Geometries: NASA LaRC 20-Inch Mach 6 Air Tunnel Test 6966

Aeroheating data on mid lift-to-drag ratio entry vehicle configurations has been obtained through hypersonic wind tunnel testing. Vehicles of this class have been proposed for high-mass Mars missions, such as sample return and crewed exploration, for which the conventional sphere-cone entry vehicle geometries of previous Mars missions are insufficient. Several configurations were investigated, including elliptically-blunted cylinders with both circular and elliptical cross sections, biconic geometries based on launch vehicle dual-use shrouds, and parametrically-optimized analytic geometries. Testing was conducted at Mach 6 over a range of Reynolds numbers sufficient to generate laminar, transitional, and turbulent flow. Global aeroheating data were obtained using phosphor thermography. Both stream-wise and cross-flow transition occured on different configurations. Comparisons were made with laminar and turbulent computational predictions generated with an algebraic turbulence model. Predictions were generally in good agreement in regions of laminar or fully-turbulent flow; however for transitional cases, the lack of a transition onset prediction capability produced less accurate comparisons. The data obtained in this study are intended to be used for prelimary mission design studies and the development and validation of computational methods.

Hollis, Brian R.↗

NASA NTRS2018

Overview of Solar-Induced Chlorophyll Fluorescence (SIF) from the Orbiting Carbon Observatory-2: Retrieval, Cross-Mission Comparison, and Global Monitoring for GPP

The Orbiting Carbon Observatory-2 (OCO-2), launched in July 2014, is capable of measuring Solar-Induced chlorophyll Fluorescence (SIF), a functional proxy for terrestrial gross primary productivity (GPP). Although its primary mission is to measure the column-averaged mixing ratio of CO2 (Xco(sub 2)) to constrain global carbon source/sink distribution, one of the OCO-2 spectrometers allows for a robust SIF retrieval solely based on solar Fraunhofer lines. Here we present a technical overview of the OCO-2 SIF product, aiming to provide the scientific community guidance on best practices for data analysis, interpretation, and application. This overview consists of the retrieval algorithms, OCO-2 specific bias correction, retrieval uncertainty evaluation, cross-mission comparison with other existing SIF products, and a global-scale examination of the SIF-GPP relationship. With the initial three years of data (September 2014 onward), we compared OCO-2 SIF with retrievals from Greenhouse Gases Observing Satellite (GOSAT) and Global Ozone Monitoring Experiment-2 (GOME-2), and examined its relationship with FLUXCOM and MODIS GPP datasets. Our results show that OCO-2 SIF, along with GOSAT products, closely resemble the mean spatial and temporal patterns of FLUXCOM GPP from regions to the globe. Compared with GOME-2, however, OCO-2 depicts a more realistic spatial contrast between the tropics and extra-tropics. The linear relationship between OCO-2 SIF and existing modeled GPP products diverges somewhat across biomes at the global scale, consistent with previous GOSAT or GOME-2 based findings when modeled GPP products were used, but in contrast to a consistent cross-biome SIF-GPP relationship obtained at flux tower sites with OCO-2 products. This contrast suggests a critical need to reconcile differences in diverse SIF and GPP products and the relationships among them. Overall, the OCO-2 SIF products are robust and valuable for monitoring the global terrestrial carbon cycle and for constraining the carbon source/sink strengths of the Earth system. Finally, insights are offered for future satellite missions optimized for SIF retrievals.

GPP↗