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DOE OSTI2023

Computational diagnostics for flame acceleration and transition to detonation in a hydrogen/air mixture

A new computational diagnostic method for pressure-induced compressibility is proposed by projecting its local contribution to the chemical explosive mode (CEM) in the chemical explosive mode analysis (CEMA) framework. The new method is validated for the study of detonation development during the deflagration-to-detonation transition (DDT) process. The flame characteristics are identified through the quantification of individual CEM contributions of chemical reaction, diffusion, and pressure-induced compressibility. Numerical simulations are performed to investigate the DDT processes in a stoichiometric hydrogen-air mixture. A Godunov algorithm, fifth-order in space, and third-order in time are used to solve the fully compressible Navier-Stokes equations on a dynamically adapting mesh. A single-step, calibrated chemical diffusive model (CDM) described by Arrhenius kinetics is used for energy release and conservation between the fuel and the product. The new diagnostic method is first applied to onedimensional (1D) canonical flame configurations followed by two-dimensional (2D) simulations of DDT in an obstructed channel where different detonation initiation scenarios are examined using the new CEMA projection formulation. Detailed examinations of the idealized configuration of detonation initiation through shock focusing mechanism at a flame front are also studied using the new formulation. A comparison of the currently proposed CEMA projection and the original formulation by the authors suggests that including the pressure-induced compressibility is essential for the use of CEMA in DDT process. The results also show that the new formulation of CEMA projection can successively capture the detonation initiation through either a gradient mechanism or a direct initiation mechanism, and therefore can be used as an effective local analytical tool for the computational diagnostics of detonation initiation in a DDT process. It was found that detonation development is characterized by a strong contribution of chemistry role to the CEM which is pivotal to the initiation of detonation. The role of compressibility is found enhanced at the edge of the detonation front where diffusion was found to have minimal effects on detonation development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Constraint energy minimizing generalized multiscale finite element method for multi-continuum Richards equations

In fluid flow simulation, the multi-continuum model is a useful strategy. When the heterogeneity and contrast of coefficients are high, the system becomes multiscale, and some kinds of reduced order methods are demanded. Combining these techniques with nonlinearity, we will consider in this paper a dual-continuum model which is generalized as a multi-continuum model for a coupled system of nonlinear Richards equations as unsaturated flows, in complex heterogeneous fractured porous media; and we will solve it by a novel multiscale approach utilizing the constraint energy minimizing generalized multiscale finite element method (CEM-GMsFEM). In particular, such a nonlinear system will be discretized in time and then linearized by Picard iteration (whose global convergence is proved theoretically). Subsequently, we tackle the resulting linearized equations by the CEM-GMsFEM and obtain proper offline multiscale basis functions to span the multiscale space (which contains the pressure solution). More specifically, we first introduce two new sources of samples, and the GMsFEM is used over each coarse block to build local auxiliary multiscale basis functions via solving local spectral problems, that are crucial for detecting high-contrast channels. Second, per oversampled coarse region, local multiscale basis functions are created through the CEM as constrainedly minimizing an energy functional. Various numerical tests for our approach reveal that the error converges with the coarse-grid size and that only few oversampling layers as well as basis functions are needed.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Polyamide-Based Ion Exchange Membranes: Cation-Selective Transport through Water Purification Membranes

Ion-selective membranes are necessary components of many electrochemical systems including fuel cells, electrolyzers, redox flow batteries, and electrodialyzers. Perfluorinated sulfonated membranes (PFSMs) dominate these applications due to their excellent combination of fast ion transport, stability, and processability. However, perfluorinated cation exchange membranes (CEMs) are expensive, and their production process involves chemistry that generates toxic perfluorinated chemicals. The development of affordable, nonfluorinated membranes with a competitive combination of high ion selectivity, transport, and stability could help enable the widespread use of the technologies listed above while hastening the development of emerging electrochemical systems, including aqueous alkaline CO 2 sorbent regeneration. To this end, we pursue the use of thin-film composite polyamide (PA-TFCs) membranes–those that typically find application in reverse osmosis and nanofiltration desalination–as cation-selective exchange membranes. Given their negative surface charge under neutral-to-alkaline conditions, PA-TFCs can serve as effective CEMs in these pH regimes. We prepared a series of PA-TFCs from traditional monomers (trimesoyl chloride and piperazine) and compared their thicknesses, charge densities, water transport properties, ion transport properties, and long-term stability in a high pH environment to traditional CEMs (Nafion and FKE) and commercial nanofiltration and reverse osmosis membranes. We find that some of the best-performing PA-TFC membranes have similar resistances and Na + transference numbers compared to Nafion 117 in Na 2 SO 4 and NaHCO 3 -containing solutions. This proof-of-principle study suggests that further optimization of PA-TFCs could enable cost-effective ion exchange membrane alternatives to PFSMs.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Employing Technology to Enable Remote Research Charrettes as a Method for Engaging Industry and Uncovering Best Practices: A Novel Approach for a Post-COVID-19 World

Methods to collect data in construction engineering and management (CEM) research are evolving, informed by recent technological advancements. One such method is research charrettes that allow effective interactions and knowledge sharing between expert industry practitioners and academic researchers, all colocated in a single venue, enabling rich data collection and live communication. A pivot point in technological evolution occurred with the COVID-19 pandemic, forcing a global shift to remote work. Hence, planned in-person research charrettes had to shift to remote sessions, relying on virtual conferencing platforms and online data collection mechanisms. Technology-enabled charrettes have allowed the authors to collect significantly richer data sets and ensure a more diverse representation of participants, while saving tremendous amounts of time. With the continuing emergence of technological applications, the world might not go back to functioning fully in person. The authors believe remote research charrettes (RRCs) will still be used in a post-COVID-19 world because of their superior performance. This paper builds on a previous publication that described traditional research charrettes as a method to enhance CEM research a decade ago; it offers a significantly updated and improved RRC method based on the knowledge gained from transitioning a dozen in-person charrettes into RRCs. It also presents performance comparisons between RRCs and traditional charrettes by quantifying metrics indicating how RRCs are more time-efficient and cost-saving, harness more participants from more diverse locations, and enable the collection of richer data sets and four times more industry comments and expert feedback. This paper also provides guidance on the integration of technology with traditional research charrettes, hence contributing to the CEM body of knowledge.

42 ENGINEERING↗

DOE OSTI2023

Effect of coherent edge-localized mode on transition to high-performance hybrid scenarios in KSTAR

This paper deals with one of the origins and trigger mechanisms responsible for the observed performance enhancements in the hybrid scenario experiments conducted in Korea Superconducting Tokamak Advanced Research (KSTAR). The major contribution to the performance improvement comes from a broader and higher pedestal formation. The increase of fast ion pressure due to a plasma density decrease also contributes substantially to the global beta. Although the reduced core plasma volume resulting from the pedestal expansion has a negative effect on the core thermal energy, a considerable confinement improvement observed in the inner core region limits the degradation. The one significant characteristic of high-performance discharges is the presence of Coherent Edge-localized Mode (CEM) activity. CEM is triggered during the pedestal recovery phase between typical ELM crashes and has been found to be related to the increase of particle and heat transport. It appears to underlie two commonly observed phenomena in high-performance hybrid scenario discharges in KSTAR; pedestal broadening and continuous density decrease. Despite the associated transport increase, CEM activities can induce performance enhancement. With the pedestal broadening, ELM crashes become delayed and weakened, which, in turn, allows for a higher pedestal. Moreover, the density decrease directly increases fast ion pressure by extending the beam-slowing-down time. The linear gyrokinetic analysis reveals that the increase of fast ions could initiate positive feedback loops, leading to the stabilization of Ion Temperature Gradient mode in the inner core region.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Cosmological Evidence Modelling: a new simulation-based approach to constrain cosmology on non-linear scales

Extracting accurate cosmological information from galaxy–galaxy and galaxy–matter correlation functions on non-linear scales (${\lesssim } 10 \, h^{-1}{\rm {Mpc}}$) requires cosmological simulations. Additionally, one has to marginalize over several nuisance parameters of the galaxy–halo connection. However, the computational cost of such simulations prohibits naive implementations of stochastic posterior sampling methods like Markov chain Monte Carlo (MCMC) that would require of order $\mathcal {O}(10^6)$ samples in cosmological parameter space. Several groups have proposed surrogate models as a solution: a so-called emulator is trained to reproduce observables for a limited number of realizations in parameter space. Afterwards, this emulator is used as a surrogate model in an MCMC analysis. In this work, we demonstrate a different method called Cosmological Evidence Modelling (CEM). First, for each simulation, we calculate the Bayesian evidence marginalized over the galaxy–halo connection by repeatedly populating the simulation with galaxies. We show that this Bayesian evidence is directly related to the posterior probability of cosmological parameters. Finally, we build a physically motivated model for how the evidence depends on cosmological parameters as sampled by the simulations. We demonstrate the feasibility of CEM by using simulations from the Aemulus simulation suite and forecasting cosmological constraints from BOSS CMASS measurements of redshift-space distortions. Our analysis includes exploration of how galaxy assembly bias affects cosmological inference. Overall, CEM has several potential advantages over the more common approach of emulating summary statistics, including the ability to easily marginalize over highly complex models of the galaxy–halo connection and greater accuracy, thereby reducing the number of simulations required.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Modeling Methods for Capturing System Interactions of Combined Technologies: A Study of PV + Battery

The costs of solar photovoltaics (PV) have been dropping in recent years, leading to increasing installations of solar PV systems and growing interest in how the technology will impact the electric grid at higher penetrations. Additionally, as battery costs decline it becomes important to understand the benefits and limitations of battery storage for the grid as well as potential benefits of co-locating battery storage and PV, particularly within the realm of future system planning. However, it is non-trivial to capture these potential benefits within a linearized capacity expansion model (CEM). This paper presents methodological developments to more fully represent the value and limitations of coupled PV and battery systems (PV + Battery) in CEMs using the Resource Planning Model (RPM), which co-optimizes capacity investments, transmission investments, and reduced-order dispatch in the Western Interconnection of North America through 2045. We use the model to simulate the evolution of the generation and transmission system under two core scenarios - a baseline scenario and a high renewable penetration scenario - coupled with sensitivities assuming low and midline PV and battery cost projections. When incorporating PV + battery, we find that it is important for CEMs to capture the ability of the coupled technology to provide firm capacity and reduce expected curtailment, compared to independent systems. These interactions can have even more dramatic impacts at higher solar penetrations.

14 SOLAR ENERGY↗

DOE OSTI2025

Technical Track on Biomass Carbon Removal and Storage (BiCRS): Mapping bioresources, phase 1 - Consistency check comparing Mission Innovation’s Data Visualization Tool for Bioresources and the Clean Energy Ministerial Biofuture Initiative Global Biomass data accessible via the US Department of Energy’s Bioenergy Knowledge Discovery Framework (KDF)

The Mission Innovation (MI) Carbon Dioxide Removal (CDR) Mission, Technical Track on Biomass Carbon Dioxide Removal and Storage (BiCRS), has produced a biomass resource database for its members. In parallel, Oak Ridge National Laboratory (ORNL) developed the International Feedstock Reporting data portal—herein referred to as the CEM Biofuture-KDF data—on behalf of the Clean Energy Ministerial Biofuture Initiative (CEM Biofuture), as a specific task under Biofuture’s 2024–25 Action Plan. This work was conducted at the request of CEM Biofuture and funded by the U.S. Department of Energy in support of that initiative, and it is hosted within DOE’s Knowledge Discovery Framework (KDF).

09 BIOMASS FUELS↗

DOE OSTI2025

Mapping and Synthesis of International Biomass Supply Assessments

This report, Mapping and Synthesis of International Biomass Supply Assessments (or Global Biomass Resource Assessment) is the first step in a long-term process to assemble data from around the globe into a virtual repository that can be updated and provide user-friendly access to the data. The Clean Energy Ministerial (CEM) Biofuture Platform Initiative recommended that research be completed to “address the need for internationally accepted benchmarks quantifying sustainable biomass feedstock supplies.” To act upon the CEM Biofuture recommendation, in 2024, the U.S. Department of Energy (DOE) commissioned Oak Ridge National Laboratory (ORNL) to prepare this report as the primary deliverable for a one-year assignment to assemble data into a citable form that could help resolve the persistent question presented related to bioenergy policy, “Is there enough sustainable biomass?” In response to that query, this report includes information received by August 2024 from national CEM representatives, collaborators, and public sources on current and future sustainable biomass supplies in 62 nations,and subsequently documents (a) the approach used by ORNL to analyze and categorize the information received in a manner that enables aggregation and comparability; and (b) recommendations for next steps and guidelines to help others update and harmonize future assessments of global sustainable biomass supplies.

09 BIOMASS FUELS↗

DOE OSTI2022

Nuclear's Role in the U.S. Electricity System: A Multi-Model Inter-Comparison Analysis

Multiple capacity expansion models (CEMs) for the U.S. power system represent the balance of options among generation, transmission, and storage assets that can satisfy electric loads, operating and planning reserves, and policy requirements. These models are typically set up to find the least-cost portfolio of assets that meet specified requirements, and model decisions can include both investments in new, and retirement of existing, resources. The scenarios explored by CEMs can help inform strategies for meeting future electricity and energy needs under a range of future conditions. However, projections can differ between models, sometimes dramatically, for a seemingly similar scenario. Differences in model coverage, structure, and input assumptions contribute to the range of model outcomes. Understanding what drives the biggest differences in model outputs improves model insights and provides context for interpreting results. This summary presents analysis that was performed through a forum of analysts who own, update, and apply CEMs, as well as nuclear experts from national laboratories, industry, and the research community. The following sections describe methods, results, and findings from an original, innovative inter-model comparison that provides insights into what drives the greatest differences in nuclear retirement and deployment projections across models and a range of technology, market, and policy conditions.

capacity expansion model↗

DOE OSTI2024

The United States' (DOE) Action Plan for Power Sector Decarbonization

A collaborative report from the Clean Energy Ministerial (CEM) on Lessons Learned for Rapid Decarbonization of Power Sectors was delivered to energy ministers and presented at the 13th CEM (CEM13) in the United States in September 2022. In light of these lessons learned and discussed at CEM13, several jurisdictions signaled intent to develop Action Plans for power sector decarbonization. The first cohort of Action Plans was released at CEM14 in India in July 2023. The U.S. Department of Energy (DOE) is pleased to release this Action Plan as a contribution to the second cohort of Action Plans released at CEM15 in Brazil in October 2024. The Action Plans, supported by the 21st Century Power Partnership, and other CEM workstreams via direct technical assistance and capacity building, are intended to focus on select implementation actions, given each country's existing power sector goals and activities, and are an opportunity for countries to display leadership in power sector decarbonization. The Action Plans are organized in a framework for Planning, Building and Operating, as well as Stakeholder Engagement where appropriate based on country priorities. These Action Plans are voluntary, developed by each country individually, not comprehensive of all activities within the jurisdiction, and are living documents that are subject to change. This Action Plan, developed by DOE, is focused on federal actions for power sector decarbonization primarily led by DOE. There are many other actions being led by other U.S. government agencies, or at the state and local level, that are not featured in this Action Plan.

21st Century Power Partnership↗

DOE OSTI2024

Uruguay's Action Plan and Experience for Power Sector Decarbonization

A collaborative report from the Clean Energy Ministerial (CEM), Lessons Learned for Rapid Decarbonization of Power Sectors, was delivered to energy ministers and presented at the 13th CEM (CEM13) in the United States in September 2022. In light of these lessons learned and discussed at CEM13, several jurisdictions signaled intent to develop Action Plans for power sector decarbonization. The first cohort of Action Plans was released at CEM14 in India in July 2023. The Uruguay Ministry of Industry, Energy and Mining is pleased to release this Action Plan as a contribution to the second cohort of Action Plans released at CEM15 in Brazil in October 2024. The Action Plans, supported by the 21st Century Power Partnership, and other CEM workstreams via direct technical assistance and capacity building, are intended to focus on select implementation actions given each country's existing power sector goals and activities, and are an opportunity for countries to display leadership in power sector decarbonization. The Action Plans are organized in a framework for planning, building, and operating, as well as stakeholder engagement where appropriate based on country priorities. They complement, but are differentiated from, other international power sector initiatives such as the Breakthrough Agenda (whose broad purpose is to raise collective ambition) and the Global Power System Transformation Consortium (whose goals are to convene power system operators to accelerate research innovations and foster peer learning). These Action Plans are voluntary, developed by each country individually, not comprehensive of all activities within the jurisdiction, and are living documents that are subject to change.

21st Century Power Partnership↗

DOE OSTI2024

Key Takeaways: Second Cohort of Action Plans for Rapid Power Sector Decarbonization

A collaborative report from the Clean Energy Ministerial (CEM), Lessons Learned for Rapid Decarbonization of Power Sectors, was delivered to energy ministers and presented at the 13th CEM (CEM13) in the United States in September 2022. As a result, Action Plans for power sector decarbonization were developed by the first cohort of countries. The fist cohort included India, Australia, Chile, the European Union, and the United Kingdom. The first cohort's Action Plans were presented at CEM14 in India in July 2023. These Action Plans, supported by the 21st Century Power Partnership and other CEM workstreams via direct technical assistance and capacity building, are intended to focus on select implementation actions given each country's existing power sector goals and activities, and are an opportunity for countries to display leadership in power sector decarbonization. The second set of Action Plans has been developed by Brazil, Canada, the United States, and Uruguay, released at CEM15 in Brazil in October 2024.

21st Century Power Partnership↗

DOE OSTI2024

Canada's Actions for Rapid Decarbonization of Power Sector

A collaborative report from the Clean Energy Ministerial (CEM) on Lessons Learned for Rapid Decarbonization of Power Sectors was delivered to energy ministers and presented at the 13th CEM (CEM13) in the United States in September 2022. In light of these lessons learned and discussed at CEM13, several jurisdictions signaled intent to develop Action Plans for power sector decarbonization. The first cohort of Action Plans was released at CEM14 in India in July 2023. Canada is pleased to release this Action Plan as a contribution to the second cohort of Action Plans released at CEM15 in Brazil in October 2024. The Action Plans, supported by the 21st Century Power Partnership, and other CEM workstreams via direct technical assistance and capacity building, are intended to focus on select implementation actions, given each country's existing power sector goals and activities, and are an opportunity for countries to display leadership in power sector decarbonization. The Action Plans are organized in a framework for Planning, Building and Operating, as well as Stakeholder Engagement where appropriate based on country priorities. These Action Plans are voluntary, developed by each country individually, not comprehensive of all activities within the jurisdiction, and are living documents that are subject to change.

21st Century Power Partnership↗

DOE OSTI2023

A Refinement-by-Superposition -Method for (curl)- and (div)-Conforming Discretizations

Here, we present refinement-by-superposition (RBS) hp-refinement infrastructure for computational electromagnetics (CEMs), which permits exponential rates of convergence. In contrast to dominant approaches to hp-refinement for continuous Galerkin methods, which rely on explicit constraint equations, the multilevel strategy presented drastically reduces the implementation complexity. Through the RBS methodology, enforcement of continuity occurs by construction, enabling arbitrary levels of refinement with ease, and without the practical (but not theoretical) limitations of constrained-node refinement. We outline the construction of the RBS hp-method for refinement with H (curl)- and H (div)-conforming finite cells. Numerical simulations for the 2-D finite element method (FEM) solution of the Maxwell eigenvalue problem demonstrate the effectiveness of RBS hp-refinement. As an additional goal of this work, we aim to promote the use of mixed-order (low- and high-order) elements in practical CEM applications.

42 ENGINEERING↗

DOE OSTI2023

Key Takeaways: First Cohort of Action Plans for Rapid Power Sector Decarbonization

Australia↗

DOE OSTI2022

Impact of hydrophobic pendant phenyl groups on transport and co-transport of methanol and acetate in PEGDA-SPMAK cation exchange membranes

CO 2 reduction cells are innovative devices that reduce CO 2 into valuable chemicals (i.e. methanol (MeOH) and acetate (OAc – )) on the cathode. A major challenge with such devices is to develop ion exchange membranes that allow ion-selective transport (i.e., protons for cation exchange membranes, CEM) and suppress the crossover of CO 2 reduction products. To design such membranes, it is important to understand multi-solute transport behavior of these solutes. Previously, our group reported acetate diffusivities in co-transport with MeOH increase in sulfonated CEMs, where we speculated charge screening of the electrostatic interactions by co-diffusing MeOH has an impact. Here, crosslinked membranes fabricated by photopolymerization of poly(ethylene glycol) diacrylate (PEGDA), 3-sulfopropyl methacrylate potassium (SPMAK, SO 3 – -containing ionomer), and a phenyl-containing comonomer either phenoxyethyl acrylate (PEA) or poly(ethylene glycol) phenyl ether acrylate (PEGPEA)) are investigated. We observe OAc – diffusivities to both (1) PEGDA-SPMAK and (2) PEGDA-PEGPEA increase in co-diffusion with MeOH and those to (3) PEGDA-SPMAK/PEGPEA decrease. To rationalize this emergent co-transport behavior, we speculate (1) electrostatic interactions are interfered with by co-diffusing MeOH, (2) chain mobility (segmental dynamics) increases in the presence of MeOH and (3) for films with both hydrophobic (PEGPEA) and hydrophilic (SPMAK) comonomers chain mobility (segmental dynamics) decrease due to interactions between the comonomer sidechains depressing overall solute diffusivities. Finally, while further investigations are needed, this work contributes to improving our fundamental understanding of the relationships between polymer film chemistry, solute chemistry, and emergent cotransport behavior observed and described in this work (and others) towards enabling the design of improved membrane materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Effects of Particle Mixing and Gravitational Settling on Charge Transport in Carbon Flow-Electrode Cells

Flowable carbon slurries are actively studied and under development for charge transport in various electrochemical systems including flow capacitors, capacitive deionization cells, semi-solid flow batteries, and lithium extraction. However, much less is known about in operando slurry flow dynamics and their corresponding effect on charge transport. We performed an experimental study of mixing and settling dynamics of slurry electrodes within an electrochemical flow cell during continuous operations. The electrochemical cell consisted of two horizontal co-flowing channels, separated by a cation-exchange membrane (CEM). Here we used high-speed optical imaging of planes parallel to gravity and simultaneous electrochemical measurements. At low flow rates, dense yet dynamic particle beds formed on the bottom electrode in each channel, which unexpectedly yielded the highest currents. This approach enables the operation of the flow cell at low system-average particle concentrations while leveraging gravity-driven particle settling to locally enhance carbon concentrations precisely at the current collector sites. Conversely, high flow rates were characterized by thin particle beds and well-mixed particle flows. In the latter case, the electrodes in closest proximity (located on either side of the CEM) achieved a current higher than the other electrode pairs. The observations have implications for slurry control and electrode designs in electrochemical systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗