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DOE OSTI2025

Long-term decarbonization impacts on residential energy security across income groups and US states

Abstract The impact of a transition to a net-zero economy on the residential energy sector across diverse income groups in the US remains uncertain. Here, we employ an integrated human-Earth system model, incorporating an expanded set of ten income groups in the residential energy sector, to examine the distributional impacts of long-term decarbonization scenarios on residential energy security at the state level through 2050. We use multiple metrics of energy security, including energy burden, energy satiation gap, and the distribution of energy service across income groups. Our findings show that the net-zero decarbonization scenarios affect residential energy security differently across income groups, with low-to-mid-income groups experiencing larger negative impacts on the dimensions studied here. Comparatively, climate change impact on residential energy security is minor through 2050 based on our model outcomes. Specifically, the net-zero decarbonization scenarios lead to increased energy burden across all income groups and states in 2050, where the lowest (highest) income group in each state shows an average of 0.6 (0.2) percentage point increase in energy burden, relative to the business-as-usual in 2050. The distribution of energy service consumption across income groups is also slightly more skewed under these scenarios. As incomes grow across all deciles in the future, residential energy security generally improves through 2050. Targeted interventions could mitigate the disproportionate impacts that some groups could incur under a transition to a net-zero economy.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

Potential of artificial intelligence in reducing energy and carbon emissions of commercial buildings at scale

Artificial intelligence has emerged as a technology to enhance productivity and improve life quality. However, its role in building energy efficiency and carbon emission reduction has not been systematically studied. This study evaluated artificial intelligence’s potential in the building sector, focusing on medium office buildings in the United States. A methodology was developed to assess and quantify potential emissions reductions. Key areas identified were equipment, occupancy influence, control and operation, and design and construction. Six scenarios were used to estimate energy and emissions savings across representative climate zones. Here we show that artificial intelligence could reduce cost premiums, enhancing high energy efficiency and net zero building penetration. Adopting artificial intelligence could reduce energy consumption and carbon emissions by approximately 8% to 19% in 2050. Combining with energy policy and low-carbon power generation could approximately reduce energy consumption by 40% and carbon emissions by 90% compared to business-as-usual scenarios in 2050.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Convergent ab initio analysis of the multi-channel HOBr + H reaction

High-level potential energy surfaces for three reactions of hypobromous acid with atomic hydrogen were computed at the CCSDTQ/CBS//CCSDT(Q)/complete basis set level of theory. Focal point analysis was utilized to extrapolate energies and gradients for energetics and optimizations, respectively. The H attack at Br and subsequent Br–O cleavage were found to proceed barrierlessly. The slightly submerged transition state lies −0.2 kcal mol−1 lower in energy than the reactants and produces OH and HBr. The two other studied reaction paths are the radical substitution to produce H2O and Br with a 4.0 kcal mol−1 barrier and the abstraction at hydrogen to produce BrO and H2 with an 11.2 kcal mol−1 barrier. The final product energies lie −37.2, −67.9, and −7.3 kcal mol−1 lower in energy than reactants, HOBr + H, for the sets of products OH + HBr, H2O + Br, and H2 + BrO, respectively. Additive corrections computed for the final energetics, particularly the zero-point vibrational energies and spin–orbit corrections, significantly impacted the final stationary point energies, with corrections up to 6.2 kcal mol−1.

Chemistry↗

DOE OSTI2025

Electroweak Symmetry Restoration and Radiation Amplitude Zeros

In high-energy collisions far above the electroweak scale, the effects of electroweak symmetry breaking are expected to become parametrically small 𝛿∼𝑀 𝑊 /𝐸. This defines the extent to which the electroweak gauge symmetry is restored: (i) the physics of the transverse gauge bosons and fermions is described by a massless theory in the unbroken phase; (ii) the longitudinal gauge bosons behave like the Goldstone bosons and join the Higgs boson to restore the unbroken O(4) symmetry in the original Higgs sector. Using the unique feature of the radiation amplitude zeros in gauge theory, we propose to study the electroweak symmetry restoration quantitatively by examining the processes for the gauge boson pair production 𝑊 ± ⁢𝛾,𝑊 ± ⁢𝑍, and 𝑊 ±⁢ 𝐻 at the LHC and muon colliders.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Exotic edge states of C 3 high-fold fermions in honeycomb lattices

A generalization of the graphene honeycomb model to the case where each site in the honeycomb lattice contains a n -fold degenerate set of eigenstates of the C 3 symmetry has been recently proposed to describe several systems, including triangulene crystals and photonic lattices. These generalized honeycomb models are defined by ( n a , n b ) , the number of C 3 eigenstates in the a and b sites of the unit cell, resulting in n a + n b bands. Thus, the (1,1) case gives the coventional honeycomb model that describes the two low-energy bands in graphene. Generalizations, such as (2,1), (2,2), and (3,3) display several nontrivial features, such as coexisting graphenelike Dirac cones with flat bands, both at zero and finite energy, as well as robust degeneracy points where a flat band and a parabolic band meet at the Γ point. Here we explore the edge states of this class of crystals, using as reference triangulene crystals, and we find several types of edge states absent in the conventional (1,1) honeycomb case, associated to the nontrivial features of the two-dimensional bands of the high-fold case. First, we find dispersive edge states associated to the finite-energy flat bands, that occur both at the armchair and zigzag termination. Second, in the case of noncentrosymmetric triangulene crystals that lead to a S = 1 Dirac band, we have a bonding-antibonding pair of dispersive edge states, localized in the same edge so that their energy splitting is reduced as their localization increases, opposite to the conventional behavior of pairs of states localized in opposite edges. Third, for the (3,3) case, that hosts a gap separating a pair of flat conduction and valence bands, we find nondispersive edge states with E = 0 in all edge terminations. Published by the American Physical Society 2024

Madail, L. (ORCID:0000000208457748)↗

DOE OSTI2022

$T\overline{T}$-deformed free energy of the Airy model

Sharpening the correspondence of Jackiw-Teitelboim (JT) gravity and its dual matrix model description at a finite radial cutoff λ through the $T\overline{T}$ deformation is of interest. To proceed, we simplify the problem by considering the Airy model and deform Airy correlators in the same way as in $T\overline{T}$ -deformed JT gravity. We use those correlators to compute the annealed and quenched free energies for both λ > 0 and λ < 0 from an integral representation of the replica trick. At the leading order in λ and low temperatures, we confirm that the genus-zero quenched free energy monotonically decreases as a function of temperature when perturbation theory is valid. We then study the all-genus quenched free energy at low temperatures, where we discover and discuss subtleties due to non-perturbative effects in the Airy model, as well as the contributions from the non-perturbative branch under the $T\overline{T}$ deformation.

2D gravity↗

DOE OSTI2024

Eigenmode twist by energy flux during fast-ion driven instabilities

Twisting of the spatial structure of eigenmodes by energy fluxes generated due to the spatial channeling (SC)—the fast-ion energy and momentum transfer across the magnetic field by destabilized modes—is considered. It is revealed that there is a correlation between the direction of the radial wave energy flux, orientation of the mode twist (MT), and the direction of mode rotation. The mode twist parameter is introduced and relations connecting it with the energy flux are established. It is shown the energy flux transforms zeros of the radial profile of the mode amplitude into minima (i.e., zeros disappear). It is found that the radial group velocity and phase velocity of reversed shear Alfvén eigenmodes (RSAEs) have opposite directions. These findings can be used for diagnostics of the energy fluxes during fast-ion driven instabilities and understanding whether the SC degrades or improves plasma performance. Specific calculations are carried out for fast magnetoacoustic modes, FMMs (known also as compressional Alfvén eigenmodes, CAEs), and Alfvén eigenmodes, AEs. A DIII-D experiment where RSAEs were observed is considered. It is concluded that an outward SC took place in this experiment. Peculiarities of various modes are discussed, which may explain why twisting of AEs, but not of FMMs, was observed experimentally in the DIII-D and NSTX tokamaks.

Kolesnichenko, Ya. I. (ORCID:0000000323219681)↗

DOE OSTI2022

Convincing Clients to Make Zero a Reality: Preprint

As buildings are the largest end-users of carbon-intensive energy in the United States, it is critical that design and construction professionals implement energy-efficient and sustainable building designs and systems. Building owners seeking building energy performance improvements, either with new construction or retrofit of existing facilities, usually need the expertise of design and construction professionals to guide them through the process. These "trusted advisers" make the design decisions that ultimately result in the energy performance of the building. Members of the design and construction community have identified that clients' perception of cost associated with such designs and building upgrades have posed the most significant barrier to increased adoption. If solved, this would enable design and construction firms to better engage as trusted advisors along the lines of energy and carbon reduction of the built environment. NREL has developed a resource that helps design and construction professionals and their clients match their projects with financial incentives. A newly developed cohort of design and construction professionals, as part of the U.S. Department of Energy's Better Buildings Initiative, has brought real-world project experiences to the development process, contributing meaningful insights that have been critical to evaluating the successes of and providing direction to this much needed financial guide.

Better Buildings↗

DOE OSTI2022

Cobalt as a promising dopant for producing semi-insulating β-Ga 2 O 3 crystals: Charge state transition levels from experiment and theory

Optical absorption and photoconductivity measurements of Co-doped β-Ga 2 O 3 crystals reveal the photon energies of optically excited charge transfer between the Co related deep levels and the conduction or valence band. The corresponding photoionization cross sections are fitted by a phenomenological model considering electron–phonon coupling. The obtained fitting parameters: thermal ionization (zero-phonon transition) energy, Franck–Condon shift, and effective phonon energy are compared with corresponding values predicted by first principle calculations based on density functional theory. A (+/0) donor level ~0.85 eV above the valence band maximum and a (0/-) acceptor level ~2.1 eV below the conduction band minimum are consistently derived. Temperature-dependent electrical resistivity measurement at elevated temperatures (up to 1000 K) yields a thermal activation energy of 2.1 ± 0.1 eV, consistent with the position of the Co acceptor level. Furthermore, the results show that Co doping is promising for producing semi-insulating β-Ga 2 O 3 crystals.

Materials science↗

DOE OSTI2024

An Action Plan for Maritime Energy and Emissions Innovation

The Action Plan for Maritime Energy and Emissions Innovation (the action plan) lays out a strategy to reduce and eliminate nearly all greenhouse gas (GHG) emissions in the U.S. maritime sector by 2050, in line with the U.S. economy-wide goal of net-zero GHG emissions by 2050. To reach this goal, the action plan outlines actions, objectives, targets, and activities to scale low- and net-zero emissions fuels, energies, and technologies; strengthen the maritime workforce; bolster shipbuilding capacity; and expand complementary landside infrastructure. The action plan supports industry, mariners, communities, civil society, sub-national governments, and other interested parties that will decarbonize the maritime sector alongside the U.S. government.

09 BIOMASS FUELS↗

DOE OSTI2021

Transformation of an Embedded Five-Membered Ring in Polycyclic Aromatic Hydrocarbons via the Hydrogen-Abstraction–Acetylene-Addition Mechanism: A Theoretical Study

Five-membered rings are constituents of many polycyclic aromatic hydrocarbons (PAHs) and their presence on the edges of large PAHs has been repeatedly observed experimentally. However, modern kinetic combustion models often do not consider the growth of PAHs through the transformation of the five-membered rings. Here, in connection with the above, we carried out a theoretical study of the mechanism of Hydrogen-Abstraction-aCetylene-Addition (HACA) transformation of an embedded five-membered ring on the armchair PAH edge to a six-membered ring, considering cyclopenta[d,e,f]phenanthrene (4,5-methylenephenanthrene) as a prototype system for this process. The potential energy surface for the reactions of cyclopenta[d,e,f]phenanthrenyl radicals produced by direct H abstractions from cyclopenta[d,e,f]phenanthrene with acetylene has been compiled at the G3(MP2,CC)//B3LYP/6-311G(d,p) level of theory including zero-point vibrational energy corrections. The computed energies and molecular parameters were then used to solve the Rice-Ramsperger-Kassel-Marcus Master Equation (RRKM-ME) in order to calculate reaction rate at various pressures and temperatures, which were fitted to modified Arrhenius equation for further kinetic modeling. The results show that the HACA transformation of the embedded five-membered ring to a six-membered ring is possible, albeit slow. The most viable reaction mechanism involves the R2 + C 2 H 2 reaction, where the acetylene molecules adds to a σ-radical in the six-membered ring adjacent to the five-membered ring via a low entrance barrier. The predominant product of R2 + C 2 H 2 is predicted to be 3 ethynyl 4H cyclopenta[def]phenanthrene Pr5 via immediate H elimination from the initial addition complex. Next, Pr5 undergoes H-assisted isomerization to 4aH-pentaleno[4,3,2,1-cdef]phenanthrene Pr4, and the latter adds an H atom eventually forming the 1-pyrenylmethyl radical Pr3: R2 + C 2 H 2 ⇌ 3 ethynyl 4H cyclopenta[def]phenanthrene (Pr5) + H ⇌ 4aH-pentaleno[4,3,2,1-cdef]phenanthrene (Pr4) + H Pr5 + H ⇌ Pr4 + H Pr4 + H → 1-pyrenylmethyl (Pr3) This HACA sequence may be competitive with the methyl radical addition to the R1 radical formed by H abstraction from the CH 2 group in the five-membered ring of cyclopenta[d,e,f]phenanthrene, which provides a pathway to pyrene following two H atom losses. Relative contributions of the two mechanisms of the five- to six-membered ring transformation would strongly depend on the branching ratios of the R1 and R2 radicals produced by the H abstractions and the available concentration of C 2 H 2 vs. CH 3 and hence differ in different flames.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Designing Energy-Efficient Quantum Computers Through Prediction and Reduction of Cooling Requirements for Cryogenic Electronics

Quantum computing has been identified as a “wild card” by the International Energy Agency in predicting future global data center energy usage. This is primarily because both uncertainty in the extent to which quantum computing will be adopted, and uncertainty in the power consumption of individual quantum data centers. Unlike the classical counterparts, quantum computers need to be maintained at near absolute zero, requiring energy-intensive cryogenic cooling systems. Therefore, as quantum computers scale up from existing 50 qubit technology demonstrations to the 10,000 to 100,000 qubit systems that will be able to solve complex problems, the energy consumption of both the electronics and the required cooling systems will also increase. To predict this scaling, this work analyzes the energy requirements for both computation and cooling of quantum hardware. We show that the energy requirements for cooling of quantum computers is determined by several computing system parameters, including the number and type of physical qubits, the operating temperature, the packaging efficiency of the system, and the split between circuits operating at cryogenic temperatures and those operating at room temperature. The energy requirements can then be found based on thermal system parameters such as cooling efficiency and cryostat heat transfer. Analysis of these parameters shows that the energy required for cooling is significantly larger than that required for computation, a reversal from energy usage patterns seen in conventional computing. The results and discussions provide a road-map for creating energy efficient quantum computers through the selection of computer architectures and cryogenic system configurations that minimize cooling requirements.

energy efficiency↗

DOE OSTI2022

Carbon Capture, Utilization, & Storage (CCUS) in Achieving a Net Zero Emissions Future - System Cost of Replacement Energy (SCoRE): A Tool for Assessing Technology Substitution Pathways to Decarbonization

This presentation outlines the SCoRE tool, which can be used to identify the least-cost technology substitution pathway to meeting a decarbonization target within an operating region of the United States. The presentation showcases results from an application of the tool in the ERCOT operating region.

Harker-Steele, Amanda↗

DOE OSTI2022

Energy-efficient building technologies

Buildings consume one-third of the total final energy produced on the globe and are responsible for almost 40 percent of total carbon dioxide generation annually. The latest carbon dioxide burden of buildings approached 10 Gigatons in the year 2019. Energy-efficient building technologies are necessary to address the climate change induced by greenhouse gases and fulfill the growth in demand and continuously depleting energy reserves. To meet the net-zero carbon footprint goals, sustainable, renewable energy resources, efficient building technologies, and demand management strategies are needed. Achieving zero emissions will require buildings to be equipped with energy-efficient technologies while completely avoiding on-site fossil fuel consumption and being only powered by renewable energy. In this context, this chapter provides an overview of various building technologies, including envelopes, materials, equipment, appliances, and integration concepts, which will play a significant role in lowering the overall energy consumption in both existing building stock and new buildings. Specifically, the following areas are discussed in detail: emerging building envelope designs, thermal comfort and refrigeration equipment, bridging technologies for improved energy efficiency in the ongoing energy transition, hybrid renewable (photovoltaic) configurations, energy storage technologies, miscellaneous appliances, refrigerants, and renewable fuels. The influence of key design and operating characteristics on annual carbon footprint is presented.

Cheekatamarla, Praveen↗

DOE OSTI2020

Molecular models for creep in oriented polyethylene fibers

Highly oriented and crystalline polyetheylene (PE) fibers have a large failure stress under rapid tensile loading but exhibit significant creep at much smaller stresses that limits applications. A possible mechanism is slip of chains due to stress-enhanced, thermally activated nucleation of dislocations at chain ends in crystalline regions. Molecular dynamics simulations are used to parameterize a Frenkel–Kontorova model that provides analytic expressions for the limiting stress and activation energy for dislocation nucleation as a function of stress. Results from four commonly used hydrocarbon potentials are compared to show that the qualitative behavior is robust and estimate quantitative uncertainties. In all cases, the results can be described by an Eyring model with values of the zero-stress activation energy Ea0≈1.5 eV and activation volume V* ≈ 45 Å3 that are consistent with the experimental results for increasingly crystalline materials. The limiting yield stress is ∼8 GPa. These results suggest that activated dislocation nucleation at chain ends is an important mechanism for creep in highly oriented PE fibers.

O’Connor, Thomas C. (ORCID:0000000293930295)↗

DOE OSTI2022

Building Energy Modeling Enhancements to Identify Least-Cost Pathways to Net-Zero Carbon Homes: Preprint

Residential grid-interactive efficient buildings (GEBs) can utilize high levels of energy efficiency and demand flexibility to deliver value to occupants, the grid, and society. However, without the ability to analyze, design, and optimize residential GEBs there is a risk that homes will not realize their full potential value as efficient and dynamic resources, which could ultimately lead to higher than necessary energy costs for U.S. households and lower realization of potential energy efficiency and demand flexibility benefits such as increased convenience/automation, thermal comfort, durability, indoor air quality, and resilience. In 2018, the National Renewable Energy Laboratory (NREL) Residential Modeling Team developed a vision for an open source Residential GEB Analytics Platform built within DOE's EnergyPlus and OpenStudio modeling environment that would enable the design and optimization of residential GEBs, including the identification of least-cost pathways to highly energy-efficient and energy-flexible homes (e.g., net zero carbon homes). We created a detailed workplan for the development of new and enhanced residential GEB component-level models for EnergyPlus and OpenStudio needed to progress toward the vision for the analytics platform while delivering near-term benefits to industry. This paper 1) presents the vision for the platform, summarizing the workplan for residential GEB modeling enhancements; 2) highlights significant advancements that have been achieved between 2018 and 2022, including stochastic residential occupancy modeling, flexible water heater modeling, detailed lithium-ion stationary battery modeling, and realistic residential HVAC modeling; and 3) outlines ongoing efforts and next steps toward the full vision for the platform.

building energy modeling↗

DOE OSTI2020

Automated co-adding and energy calibration of large array microcalorimeter data with zero sample knowledge

State-of-the-art microcalorimeter spectrometers now contain large detector arrays with hundreds of individual pixels. Each individual pixel outputs a unique and non-linear response with respect to deposited energy. This work describes a pattern-recognition algorithm to combine these responses into a single energy-calibrated histogram, referred to as co-adding pixels. Photo-peaks from different pixels are matched together based upon how well the match aligns the centroids and heights of neighboring peaks. This usually results in around 100 co-adding calibration points from 30 to 300 keV for a several day acquisition of plutonium items with masses between 0.5 and 10 grams. An additional algorithm energy-calibrates this co-added spectrum using the fluoresced K x-ray emissions from a tantalum absorber and inherent x-ray escape peaks from the tin absorbers. Both algorithms operate without knowledge of the source and are fully automated. This work presents results from the acquisitions of high and low burnup plutonium, 10% enriched uranium, a 153 Gd calibration source, and a 57 Co+ 166m Ho calibration source. In all measurements, resolution defined as the full-width at half-maximum (FWHM) of photo-peaks is preserved between the individual pixel and co-added spectra at around 65 eV for incident photon energies between 60 and 208 keV. The energy calibration algorithm is approximate and yields a calibration curve off by an average of around 200 eV for incident photon energies between 60 and 208 keV.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Exploring the Tl 2H 2 potential energy surface: A comparative analysis with group 13 systems and experiment

Abstract Thallium chemistry is experiencing unprecedented importance. Therefore, it is valuable to characterize some of the simplest thallium compounds. Stationary points along the singlet and triplet TlH potential energy surface have been characterized. Stationary point geometries were optimized with the CCSD(T)/aug‐cc‐pwCVQZ‐PP method. Harmonic vibrational frequencies were computed at the same level of theory while anharmonic vibrational frequencies were computed at the CCSD(T)/aug‐cc‐pwCVTZ‐PP level of theory. Final energetics were obtained with the CCSDT(Q) method. Basis sets up to augmented quintuple‐zeta cardinality (aug‐cc‐pwCV5Z‐PP) were employed to obtain energetics in order to extrapolate to the complete basis set limits using the focal point approach. Zero‐point vibrational energy corrections were appended to the extrapolated energies in order to determine relative energies at 0 K. It was found that the planar dibridged isomer lies lowest in energy while the linear structure lies highest in energy. The results were compared to other group 13 MH (M = B, Al, Ga, In, and Tl) theoretical studies and some interesting variations are found. With respect to experiment, incompatibilities exist.

Chemistry↗