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DOE OSTI2014

Development of a Risk-Based Comparison Methodology of Carbon Capture Technologies

Given the varying degrees of maturity among existing carbon capture (CC) technology alternatives, an understanding of the inherent technical and financial risk and uncertainty associated with these competing technologies is requisite to the success of carbon capture as a viable solution to the greenhouse gas emission challenge. The availability of tools and capabilities to conduct rigorous, risk–based technology comparisons is thus highly desirable for directing valuable resources toward the technology option(s) with a high return on investment, superior carbon capture performance, and minimum risk. To address this research need, we introduce a novel risk-based technology comparison method supported by an integrated multi-domain risk model set to estimate risks related to technological maturity, technical performance, and profitability. Through a comparison between solid sorbent and liquid solvent systems, we illustrate the feasibility of estimating risk and quantifying uncertainty in a single domain (modular analytical capability) as well as across multiple risk dimensions (coupled analytical capability) for comparison. This method brings technological maturity and performance to bear on profitability projections, and carries risk and uncertainty modeling across domains via inter-model sharing of parameters, distributions, and input/output. The integration of the models facilitates multidimensional technology comparisons within a common probabilistic risk analysis framework. This approach and model set can equip potential technology adopters with the necessary computational capabilities to make risk-informed decisions about CC technology investment. The method and modeling effort can also be extended to other industries where robust tools and analytical capabilities are currently lacking for evaluating nascent technologies.

carbon capture↗

DOE OSTI2022

Release of Contaminants from Burning Liquids and Solids

This report details model development, theory, and a literature review focusing on the emission of contaminants on solid substrates in fires. This is the final report from a 2-year Nuclear Safety Research and Development (NSRD) project. The work represents progress towards a goal of having modeling and simulation capabilities that are sufficiently mature and accurate that they can be utilized in place of physical tests for determining safe handling practices. At present, the guidelines for safety are largely empirically based, derived from a survey of existing datasets. This particular report details the development, verification and calibration of a number of code improvements that have been implemented in the SIERRA suite of codes, and the application of those codes to three different experimental scenarios that have been subject of prior tests. The first scenario involves a contaminated PMMA slab, which is exposed to heat. The modeling involved a novel method for simulating the viscous diffusion of the particles in the slab. The second scenario involved a small pool fire of contaminated combustible liquid mimicking historical tests and finds that the release of contaminants has a high functionality with the height of the liquid in the container. The third scenario involves the burning of a contaminated tray of shredded cellulose. A novel release mechanism was formulated based on predicted progress of the decomposition of the cellulose, and while the model was found to result in release that can be tuned to match the experiments, some modifications to the model are desirable to achieve quantitative accuracy.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Forecasting distributed energy resources adoption for power systems

Failing to incorporate accurate distributed energy resource penetration forecasts into long-term resource and transmission planning can lead to cost inefficiencies at best and system failures at worst. We have developed an open-source tool that employs an advanced Bass specification to calibrate and forecast technology adoption. The advanced specification includes geographic clustering, exogenously estimated market size, and dynamic time steps. Training on historical adoption of rooftop photovoltaics at the U.S. county-level and using detailed techno-economic estimates, our model achieves a two-year average mean-absolute-percentage-error of 19% in predicting system counts at the county-level, weighted by population. Model error was negatively correlated with market maturity - the error was 12% for counties in states with at least 28 W-per-capita of installed capacity. The advanced specification significantly reduces unweighted forecasting percent error compared to a conventional Bass specification: from 196% to 25% for capacity and from 226% to 22% for system count.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2013

Transportation Energy Futures Series: Projected Biomass Utilization for Fuels and Power in a Mature Market

The viability of biomass as transportation fuel depends upon the allocation of limited resources for fuel, power, and products. By focusing on mature markets, this report identifies how biomass is projected to be most economically used in the long term and the implications for greenhouse gas (GHG) emissions and petroleum use. In order to better understand competition for biomass between these markets and the potential for biofuel as a market-scale alternative to petroleum-based fuels, this report presents results of a micro-economic analysis conducted using the Biomass Allocation and Supply Equilibrium (BASE) modeling tool. The findings indicate that biofuels can outcompete biopower for feedstocks in mature markets if research and development targets are met. The BASE tool was developed for this project to analyze the impact of multiple biomass demand areas on mature energy markets. The model includes domestic supply curves for lignocellulosic biomass resources, corn for ethanol and butanol production, soybeans for biodiesel, and algae for diesel. This is one of a series of reports produced as a result of the Transportation Energy Futures (TEF) project, a Department of Energy-sponsored multi-agency project initiated to pinpoint underexplored strategies for abating GHGs and reducing petroleum dependence related to transportation.

09 BIOMASS FUELS↗

DOE OSTI2013

Transportation Energy Futures Series. Projected Biomass Utilization for Fuels and Power in a Mature Market

09 BIOMASS FUELS↗

DOE OSTI2018

Maturation and fertilization of echinoderm eggs: Role of actin cytoskeleton dynamics

Highlights: • Meiotic maturation of starfish oocytes involves the rearrangement of actin filaments and intracellular Ca{sup 2+} increases. • The actin cytoskeleton plays a role in optimizing the Ca{sup 2+} release mechanisms during oocyte maturation. • F-actin dynamics regulates Ca{sup 2+} signaling and cortical granules exocytosis at fertilization in starfish and sea urchin eggs. • Monospermic fertilization is heavily dependent upon the integrity of the actin cytoskeleton of the egg cortex. Starfish and sea urchin are excellent models to study the mechanisms that regulate oocyte maturation and egg activation. Hormonal stimulation of starfish oocytes and their following interaction with spermatozoa induce rapid changes of F-actin and Ca{sup 2+} increases which are prerequisites for normal fertilization and development. Fully grown oocytes isolated from the gonads of starfish contain a large nucleus (∼60–70 μm) (termed germinal vesicle, GV), which is arrested at the first prophase of meiosis. If inseminated, these immature oocytes are penetrated by additional spermatozoa. However, starfish oocytes naturally shed into the sea have already initiated the (meiotic) maturation and are normally fertilized between GV breakdown and the extrusion of the first polar body. This is considered the optimum period to ensure monospermic instead of polyspermic fertilization. By contrast, sea urchin eggs are fertilized only after being fully matured, i.e., at the end of the two meiotic divisions. Here, we provide a comparative review of the role of the actin cytoskeleton in oocyte maturation and fertilization in starfish and sea urchin. It has become increasingly evident that the exquisite regulation of the cortical F-actin is involved in nearly all aspects of the molecular events taking place during the progression of meiotic maturation and fertilization.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

CALiPER Report 20.3: Robustness of LED PAR38 Lamps

Three samples of 40 of the Series 20 PAR38 lamps underwent multi-stress testing, whereby samples were subjected to increasing levels of simultaneous thermal, humidity, electrical, and vibrational stress. The results do not explicitly predict expected lifetime or reliability, but they can be compared with one another, as well as with benchmark conventional products, to assess the relative robustness of the product designs. On average, the 32 LED lamp models tested were substantially more robust than the conventional benchmark lamps. As with other performance attributes, however, there was great variability in the robustness and design maturity of the LED lamps. Several LED lamp samples failed within the first one or two levels of the ten-level stress plan, while all three samples of some lamp models completed all ten levels. One potential area of improvement is design maturity, given that more than 25% of the lamp models demonstrated a difference in failure level for the three samples that was greater than or equal to the maximum for the benchmarks. At the same time, the fact that nearly 75% of the lamp models exhibited better design maturity than the benchmarks is noteworthy, given the relative stage of development for the technology.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Modular cell-free expression plasmids to accelerate biological design in cells

Industrial biotechnology aims to produce high-value products from renewable resources. This can be challenging because model microorganisms—organisms that are easy to use like Escherichia coli—often lack the machinery required to utilize desired feedstocks like lignocellulosic biomass or syngas. Non-model organisms, such as Clostridium, are industrially proven and have desirable metabolic features but have several hurdles to mainstream use. Namely, these species grow more slowly than conventional laboratory microbes, and genetic tools for engineering them are far less prevalent. To address these hurdles for accelerating cellular design, cell-free synthetic biology has matured as an approach for characterizing non-model organisms and rapidly testing metabolic pathways in vitro. Unfortunately, cell-free systems can require specialized DNA architectures with minimal regulation that are not compatible with cellular expression. In this work, we develop a modular vector system that allows for T7 expression of desired enzymes for cell-free expression and direct Golden Gate assembly into Clostridium expression vectors. Utilizing the Joint Genome Institute’s DNA Synthesis Community Science Program, we designed and synthesized these plasmids and genes required for our projects allowing us to shuttle DNA easily between our in vitro and in vivo experiments. We next validated that these vectors were sufficient for cell-free expression of functional enzymes, performing on par with the previous state-of-the-art. Lastly, we demonstrated automated six-part DNA assemblies for Clostridium autoethanogenum expression with efficiencies ranging from 68% to 90%. We anticipate this system of plasmids will enable a framework for facile testing of biosynthetic pathways in vitro and in vivo by shortening development cycles.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2015

The Los Alamos suite of relativistic atomic physics codes

The Los Alamos SuitE of Relativistic (LASER) atomic physics codes is a robust, mature platform that has been used to model highly charged ions in a variety of ways. The suite includes capabilities for calculating data related to fundamental atomic structure, as well as the processes of photoexcitation, electron-impact excitation and ionization, photoionization and autoionization within a consistent framework. These data can be of a basic nature, such as cross sections and collision strengths, which are useful in making predictions that can be compared with experiments to test fundamental theories of highly charged ions, such as quantum electrodynamics. The suite can also be used to generate detailed models of energy levels and rate coefficients, and to apply them in the collisional-radiative modeling of plasmas over a wide range of conditions. Such modeling is useful, for example, in the interpretation of spectra generated by a variety of plasmas. In this work, we provide a brief overview of the capabilities within the Los Alamos relativistic suite along with some examples of its application to the modeling of highly charged ions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Improved crystallization and diffraction of caffeine-induced death suppressor protein 1 (Cid1)

The use of truncation and RNA-binding mutations of caffeine induced death suppressor protein 1 (Cid1) as a means to enhance crystallogenesis leading to an improvement of X-ray diffraction resolution by 1.5 Å is reported. The post-transcriptional addition of uridines to the 3′-end of RNAs is an important regulatory process that is critical for coding and noncoding RNA stability. In fission yeast and metazoans this untemplated 3′-uridylylation is catalysed by a single family of terminal uridylyltransferases (TUTs) whose members are adapted to specific RNA targets. In Schizosaccharomyces pombe the TUT Cid1 is responsible for the uridylylation of polyadenylated mRNAs, targeting them for destruction. In metazoans, the Cid1 orthologues ZCCHC6 and ZCCHC11 uridylate histone mRNAs, targeting them for degradation, but also uridylate microRNAs, altering their maturation. Cid1 has been studied as a model TUT that has provided insights into the larger and more complex metazoan enzyme system. In this paper, two strategies are described that led to improvements both in the crystallogenesis of Cid1 and in the resolution of diffraction by ∼1.5 Å. These advances have allowed high-resolution crystallo@@graphic studies of this TUT system to be initiated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

ECP SOLLVE: Validation and Verification Testsuite Status Update and Compiler Insight for OpenMP

The OpenMP language continues to evolve with every new specification release, as does the need to validate and verify the new features that have been implemented by the different vendors. With the release of OpenMP 5.0 and OpenMP 5.1, new target offload and host-based features have been introduced to the programming model. While OpenMP continues to grow in maturity, there is an observable growth in the number of compiler and hardware vendors that support OpenMP. In this manuscript, the main focus is on evaluating the conformity and OpenMP implementation progress of various compiler vendors such as Cray, IBM, GNU, Clang/LLVM, NVIDIA, and Intel. More specifically, the 4.5, 5.0, and 5.1 versions of the OpenMP specification are analyzed. For our experimental setup, the Crusher and Summit computing systems hosted by Oak Ridge National Lab’s Computing Facilities are utilized. The effort of vendor agnostic analysis of these implementations is especially valuable for application developers who are using new OpenMP features to accelerate their scientific codes. Insights are presented into the current implementation status of various vendors, the progression of specific compiler’s support for OpenMP overtime, the subset of OpenMP 4.5, 5.0, and 5.1 that is supported by all compilers, and examples of how our test suite has influenced discussion regarding the correct interpretation of the OpenMP specification. By evaluating OpenMP conformity of pre-Exascale computing systems, the aim is to detail progress and status of AMD + Cray ecosystem before the system and their OpenMP implementation is used for mission critical applications when the first Exascale Computer Frontier is made available to applications.

Huber, Thomas↗

DOE OSTI2015

Toward Interactive Scenario Analysis and Exploration

As Modeling and Simulation (M&S) tools have matured, their applicability and importance have increased across many national security challenges. In particular, they provide a way to test how something may behave without the need to do real world testing. However, current and future changes across several factors including capabilities, policy, and funding are driving a need for rapid response or evaluation in ways that many M&S tools cannot address. Issues around large data, computational requirements, delivery mechanisms, and analyst involvement already exist and pose significant challenges. Furthermore, rising expectations, rising input complexity, and increasing depth of analysis will only increase the difficulty of these challenges. In this study we examine whether innovations in M&S software coupled with advances in ''cloud'' computing and ''big-data'' methodologies can overcome many of these challenges. In particular, we propose a simple, horizontally-scalable distributed computing environment that could provide the foundation (i.e. ''cloud'') for next-generation M&S-based applications based on the notion of ''parallel multi-simulation''. In our context, the goal of parallel multi- simulation is to consider as many simultaneous paths of execution as possible. Therefore, with sufficient resources, the complexity is dominated by the cost of single scenario runs as opposed to the number of runs required. We show the feasibility of this architecture through a stable prototype implementation coupled with the Umbra Simulation Framework [6]. Finally, we highlight the utility through multiple novel analysis tools and by showing the performance improvement compared to existing tools.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

SAM Co-Development to Support Fluoride-salt-cooled High-temperature Reactor Design and Licensing (CRADA 2018-18177 Final Report)

This project aims to raise the SAM code's technical and commercial maturity level to enable the Kairos Power ("Kairos") to use SAM to support its KP-FHR design analysis and licensing application. Argonne National Laboratory ("Argonne") has actively developed and maintained SAM, a modern system-level analysis tool for advanced nonlight water reactors safety analysis. Kairos is currently actively pursuing development of an FHR design and associated technology, and consequently requires a pedigreed safety analysis tool. The purpose of this project is to increase the maturity of the SAM code for the modeling and simulation of the KP-FHR design, thus enabling its use in safety analyses that support licensing application. Argonne will primarily be responsible for software design, development, and testing; while Kairos will be responsible for software requirements, assessment of software capabilities, needs, gaps, and priorities, and development of proprietary models. The research and development activities for the joint SAM development project include: a series of identification and prioritization studies on design characteristics, event sequences, relevant phenomena, and software capabilities; SAM capability enhancements for specific KP-FHR systems and components; performing code verification and validations; integrating uncertainty quantification (UQ), model calibration, and sensitivity analysis (SA) techniques in safety analyses; and raising the software quality rigor level for commercial-grade applications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Elucidation of Triacylglycerol Overproduction in the C4 Bioenergy Crop Sorghum bicolor by Constraint-Based Analysis

Upregulation of triacylglycerols (TAGs) in vegetative plant tissues such as leaves has the potential to drastically increase the energy density and biomass yield of bioenergy crops. In this context, constraint-based analysis has the promise to improve metabolic engineering strategies. Here we present a core metabolism model for the C 4 biomass crop Sorghum bicolor ( iTJC1414 ) along with a minimal model for photosynthetic CO 2 assimilation, sucrose and TAG biosynthesis in C 3 plants. Extending iTJC1414 to a four-cell diel model we simulate C 4 photosynthesis in mature leaves with the principal photo-assimilatory product being replaced by TAG produced at different levels. Independent of specific pathways and per unit carbon assimilated, energy content and biosynthetic demands in reducing equivalents are about 1.3 to 1.4 times higher for TAG than for sucrose. For plant generic pathways, ATP- and NADPH-demands per CO 2 assimilated are higher by 1.3- and 1.5-fold, respectively. If the photosynthetic supply in ATP and NADPH in iTJC1414 is adjusted to be balanced for sucrose as the sole photo-assimilatory product, overproduction of TAG is predicted to cause a substantial surplus in photosynthetic ATP. This means that if TAG synthesis was the sole photo-assimilatory process, there could be an energy imbalance that might impede the process. Adjusting iTJC1414 to a photo-assimilatory rate that approximates field conditions, we predict possible daily rates of TAG accumulation, dependent on varying ratios of carbon partitioning between exported assimilates and accumulated oil droplets (TAG, oleosin) and in dependence of activation of futile cycles of TAG synthesis and degradation. We find that, based on the capacity of leaves for photosynthetic synthesis of exported assimilates, mature leaves should be able to reach a 20% level of TAG per dry weight within one month if only 5% of the photosynthetic net assimilation can be allocated into oil droplets. From this we conclude that high TAG levels should be achievable if TAG synthesis is induced only during a final phase of the plant life cycle.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Recent Progress in Modulated Photothermal Radiometry

In this review, the emerging work using a technique known as modulated photothermal radiometry (MPTR) is evaluated. As MPTR has matured, the previous discussions on theory and modeling have become increasingly limited in their applicability to the current state of the art. After a brief history of the technique, the currently used thermodynamic theory is explained, highlighting the commonly applied simplifications. The validity of the simplifications is explored via modeling. Various experimental designs are compared, and the differences are explored. New applications, as well as emerging analysis techniques, are presented to emphasize the trajectory of MPTR.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2018

Four equation k-omega based turbulence model with algebraic flux for supercritical flows

Hydrocarbon and nuclear fuels will contribute substantially to the growing global energy portfolio for some time to come. At the same time atmospheric carbon levels and economic concerns are increasingly shaping the power generation environment. Supercritical fluid technologies are being investigated to address both concerns. For example, direct fired supercritical CO 2 power cycles offer key advantages for carbon capture and thermal efficiency. Additionally, the supercritical water reactor Generation IV nuclear reactor allows higher power densities and more efficient operation than current pressurized or boiling water reactors. As these technologies are developed, a need exists for accurate, yet cost-effective modeling and simulation solutions to assist with design and safety calculations. Supercritical fluid properties are strongly dependent on temperature which results in a number of unique flow features. Among these features are the complex buoyancy and buoyancy-turbulence interaction behaviors exhibited by supercritical flows that are not found in liquid or gas flows. Therefore, standard turbulence models with current model coefficient values are not likely to be applicable to supercritical fluid flows. The subject of this paper is efficient modeling and simulation of supercritical flows to support nascent technologies growing to maturation and operational deployment. We present a framework for developing Reynolds-Averaged Navier-Stokes turbulence models specifically equipped for the challenges of supercritical flows. A novel formulation of the algebraic heat flux model of the buoyancy production of turbulence term is used with a traditional shear stress transport model. To produce a new turbulence model for supercritical channel flows, the empirical coefficients of the resulting four equation model were calculated from data previously published by other authors regarding upward supercritical flow through heated pipes. The presented SST k t - ω t approach was validated against heated tube experiments to show predictive capabilities in moderate flow conditions, where buoyancy effects are important but not dominating of inertial effects.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2016

Coupling the System Analysis Module with SAS4A/SASSYS-1

SAS4A/SASSYS-1 is a simulation tool used to perform deterministic analysis of anticipated events as well as design basis and beyond design basis accidents for advanced reactors, with an emphasis on sodium fast reactors. SAS4A/SASSYS-1 has been under development and in active use for nearly forty-five years, and is currently maintained by the U.S. Department of Energy under the Office of Advanced Reactor Technology. Although SAS4A/SASSYS-1 contains a very capable primary and intermediate system modeling component, PRIMAR-4, it also has some shortcomings: outdated data management and code structure makes extension of the PRIMAR-4 module somewhat difficult. The user input format for PRIMAR-4 also limits the number of volumes and segments that can be used to describe a given system. The System Analysis Module (SAM) is a fairly new code development effort being carried out under the U.S. DOE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. SAM is being developed with advanced physical models, numerical methods, and software engineering practices; however, it is currently somewhat limited in the system components and phenomena that can be represented. For example, component models for electromagnetic pumps and multi-layer stratified volumes have not yet been developed. Nor is there support for a balance of plant model. Similarly, system-level phenomena such as control-rod driveline expansion and vessel elongation are not represented. This report documents fiscal year 2016 work that was carried out to couple the transient safety analysis capabilities of SAS4A/SASSYS-1 with the system modeling capabilities of SAM under the joint support of the ART and NEAMS programs. The coupling effort was successful and is demonstrated by evaluating an unprotected loss of flow transient for the Advanced Burner Test Reactor (ABTR) design. There are differences between the stand-alone SAS4A/SASSYS-1 simulations and the coupled SAS/SAM simulations, but these are mainly attributed to the limited maturity of the SAM development effort. The severe accident modeling capabilities in SAS4A/SASSYS-1 (sodium boiling, fuel melting and relocation) will continue to play a vital role for a long time. Therefore, the SAS4A/SASSYS-1 modernization effort should remain a high priority task under the ART program to ensure continued participation in domestic and international SFR safety collaborations and design optimizations. On the other hand, SAM provides an advanced system analysis tool, with improved numerical solution schemes, data management, code flexibility, and accuracy. SAM is still in early stages of development and will require continued support from NEAMS to fulfill its potential and to mature into a production tool for advanced reactor safety analysis. The effort to couple SAS4A/SASSYS-1 and SAM is the first step on the integration of these modeling capabilities.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2017

Incorporating variability in simulations of seasonally forced phenology using integral projection models

Phenology models are becoming increasingly important tools to accurately predict how climate change will impact the life histories of organisms. We propose a class of integral projection phenology models derived from stochastic individual-based models of insect development and demography. Our derivation, which is based on the rate-summation concept, produces integral projection models that capture the effect of phenotypic rate variability on insect phenology, but which are typically more computationally frugal than equivalent individual-based phenology models. We demonstrate our approach using a temperature-dependent model of the demography of the mountain pine beetle (Dendroctonus ponderosae Hopkins), an insect that kills mature pine trees. This work illustrates how a wide range of stochastic phenology models can be reformulated as integral projection models. Due to their computational efficiency, these integral projection models are suitable for deployment in large-scale simulations, such as studies of altered pest distributions under climate change.

Goodsman, Devin W.↗