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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Development of a 250 Degree C 15kV Supercascode Switch Using SiC JFET Technology

Tetra Corporation is developing a pulsed power drilling system for the geothermal industry. The system requires a high temperature switching technology to replace the existing technology based on Si thyristors with a temperature limit of 150 degrees C. This work focuses on the development of such switch based on a Supercascode configuration using SiC JFET technology. The development presented contains thermal models, packaging design and processes, circuit simulations and prototypes of both the Supercascode switch and the high temperature packaged SiC JFETs.

cascaded switch↗
DOE OSTI2025

Thermal Management for Planar Package Power Electronics (CRADA Final Report)

The National Renewable Energy Laboratory (NREL) and John Deere Electronic Solutions (JDES) collaborated to develop and evaluate computer models and simulations related to the thermal performance of semiconductor device packaging for an inverter of an off-road vehicle ("Semiconductor Packaging"). The objective of the research was for NREL and JDES to develop a two or three-dimensional computer-aided design model of the Semiconductor Packaging ("Computer Model") for thermal performance evaluation in a simulation. The project developed computer models of a Semiconductor Package of silicon-carbide semiconductor devices with appropriate thermal dissipation via one or more of the following thermal features: a double-sided planar cooling configuration, an air-cooled configuration, a liquid-cooled configuration for off-road inverter applications in a relevant simulated operating environment. It is noted that surface area and prototype product embodiment consisting of air-cooled and liquid-cooled configurations may and may not be in direct contact with power semiconductor chips. The idea was to explore and develop packaging and thermal management technology for power semiconductors that was most effective in the performance yet had least burden in overall product cost for a given application.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2022

Reliability-Informed Economic and Energy Evaluation for Bi-Level Design for Remanufacturing: A Case Study of Transmission and Hydraulic Manifold

Abstract Design for remanufacturing (DfRem) is one attractive strategy that encourages the reuse of a product and extends the product's life cycle. Traditional design processes often only consider product reliability at an early design stage. However, from the perspective of environmental sustainability, it is becoming increasingly important to evaluate the long-term economic and environmental impacts of design decisions during early-stage design. We propose a bi-level DfRem framework consisting of system-level reusability allocation and component-level design tradeoff analysis, considering reliability and product warranty policy. First, a system-level reusability allocation problem aims at a theoretical exploration of the design space where all the components comprising the system are allocated certain reuse rates to achieve target energy savings with minimum cost. Following the theoretical exploration at the system level, a component-level analysis looks at practical design options for each component and trades-off between the overall cost and energy consumption for multiple remanufacturing cycles. Both levels of the framework require modeling component reuse for multiple remanufacturing cycles, which we achieve by using a branched power-law model that provides probabilistic scenarios of reusing the component or replacing it with a new part. We demonstrate the utility of this framework with the case study of an infinitely variable transmission (IVT) used by some agricultural machines manufactured by John Deere and show snapshots of a prototype software tool that we developed for easy use by designers.

Engineering↗
DOE OSTI2023

A Prototype Thick-Target Bremsstrahlung Model with Angularly-Dependent Emission in the MCNP6 ® Code

This document summarizes the current thick-target bremsstrahlung (TTB) model in MCNP and provides test results for an alternative implementation to improve the accuracy with reduced cost compared to full electron transport. It has been observed that the current TTB model produces inaccurate results in problems where the medium is thick with respect to electrons, but the photon distribution in the problem has a strong directionality. An example of such a simulation is detectors surrounding a metal target irradiated with a radiographic beam of high energy photons. The primary cause of this discrepancy is the current TTB method emits all bremsstrahlung photons in the same direction as the primary electron produced from each (γ, e ± ) interaction, leading to artificially forward peaked photon distributions for intermediate to high-energy incident photons. To improve the TTB model, we have implemented an angularly-dependent TTB model in a developer version of the MCNP6 ® code; for developers, this was done on the branch prototype/angular_ttb in the mcnp6 repo on bitbucket. The angularly-dependent TTB model accounts for the energy and scattering of electrons as they slow down in the current material, but does not sample the computationally expensive energy straggling, secondary electron events, and tracking electrons; this approach is significantly less computationally expensive than full electron transport and can be comparable to the original TTB method for problems with sufficiently complex materials and geometry. To evaluate the method, we have modeled a simple problem of a beam of 5 MeV photons incident on a sphere of plutonium surrounded by detectors at different deflection angles. For this problem, the angularly-dependent TTB produces a photon flux within 8.0% for a 90 degree deflection angle and 0.8% along the beam axis, as compared to the electron transport solution. This is an improvement compared to a 43% and 81% discrepancy with the original TTB method, respectively. The rest of this work includes the following: the first section details the current TTB treatment in MCNP, which has not been well documented elsewhere. Then, the modified TTB algorithm is detailed and the approximations compared to the condensed history algorithm are compared. Results are given comparing the two TTB methods to the condensed history transport algorithm. The appendix includes details for code developers on relevant electron transport implementation details and potential code improvements for future work.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

PID-Regulated Heating System for PIP-II Reference Line

The Proton Improvement Project-2 centers on building a new superconducting linear particle accelerator (Linac) at Fermilab. At the heart of the accelerator is the reference line, a critical system that defines the ideal path for the particle beam as it passes through magnets, RF cavities, and other beamline elements. Temperature stability is crucial for the reliable operation of RF components, such as mixers and filters. Fluctuations affect key performance parameters like conversion loss, isolation, and linearity. To mitigate any drift caused by ambient temperature changes, a heating plate assembly is utilized to maintain key components at a controlled temperature of 40°C. The system utilizes an aluminum 36”x36”x0.5” heat plate powered by a MOSFET-based control circuit, delivering approximately 460 W of thermal energy through a resistor array. Real-time temperature feedback is provided by a PT100 Resistance Temperature Detector (RTD), which interfaces with a Proportional–Integral–Derivative (PID) control algorithm to maintain closed-loop temperature regulation. The control signal actively modulates the gate voltage of an N channel MOSFET, dynamically adjusting power delivery in response to deviations from the temperature setpoint. Simulations and LTspice models validate the functionality and responsiveness of the circuit under varying conditions. The prototype has successfully demonstrated stable thermal control, paving the way for integration into the PIP-II infrastructure. The final design will feature an expanded resistor array, as well as communication with a PLC for continuous data acquisition and diagnostics. This work directly supports Fermilab’s broader mission by contributing to the stability and reliability of core accelerator systems, enhancing the precision of particle beam delivery for future physics experiments.

Mosher, Alexander [Fermilab]↗
DOE OSTI2020

Active Learning Accelerated Discovery of Stable Iridium Oxide Polymorphs for the Oxygen Evolution Reaction

The discovery of high-performing and stable materials for sustainable energy applications is a pressing goal in catalysis and materials science. Understanding the relationship between a material’s structure and functionality is an important step in the process, such that viable polymorphs for a given chemical composition need to be identified. Machine-learning-based surrogate models have the potential to accelerate the search for polymorphs that target specific applications. Herein, we report a readily generalizable active-learning (AL) accelerated algorithm for identification of electrochemically stable iridium oxide polymorphs of IrO 2 and IrO 3 . The search is coupled to a subsequent analysis of the electrochemical stability of the discovered structures for the acidic oxygen evolution reaction (OER). Structural candidates are generated by identifying all 956 structurally unique AB2 and AB3 prototypes in existing materials databases (more than 38000). Next, using an active learning approach, we find 196 IrO 2 polymorphs within the thermodynamic amorphous synthesizability limit and reaffirm the global stability of the rutile structure. We find 75 synthesizable IrO 3 polymorphs and report a previously unknown FeF 3 -type structure as the most stable, termed α-IrO 3 . To test the algorithms performance, we compare to a random search of the candidate space and report at least a 2-fold increase in the rate of discovery. Additionally, the AL approach can acquire the most stable polymorphs of IrO 2 and IrO 3 with fewer than 30 density functional theory optimizations. Analysis of the structural properties of the discovered polymorphs reveals that octahedral local coordination environments are preferred for nearly all low-energy structures. Subsequent Pourbaix Ir–H 2 O analysis shows that α-IrO3 is the globally stable solid phase under acidic OER conditions and supersedes the stability of rutile IrO 2 . Calculation of theoretical OER surface activities reveal ideal weaker binding of the OER intermediates on α-IrO 3 than on any other considered iridium oxide. We emphasize that the proposed AL algorithm can be easily generalized to search for any binary metal oxide structure with a defined stoichiometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

2022 System Optimization Awardee: XFlow Energy Company

Vertical-axis wind turbines offer several cost-saving advantages over traditional horizontal-axis wind turbines, including lower blade manufacturing costs and a simpler mechanical design. Unfortunately, until now, vertical configurations have not been able to match the power production and durability of more conventional horizontal-axis models. XFlow Energy Company (XFlow Energy) plans to improve the design and reduce the production costs of its 25-kilowatt (kW) vertical-axis wind turbine, delivering a levelized cost of energy that is competitive with that of U.S. retail electricity generated by coal-fired power plants. XFlow Energy's efficient turbine also is designed to maximize power production and longevity. Two previous Competitiveness Improvement Project (CIP) awards funded XFlow Energy's development of a 10-meter vertical-axis turbine prototype.

CIP↗
DOE OSTI2023

Advancements in Development and Testing of Thermal Power Dispatch Simulators

Flexible plant operations and generation (FPOG) offer nuclear power plants (NPPs) the chance to leverage alternative, non-electric revenue streams while ensuring their continued role as reliable, clean, and constant sources of baseload electrical power. The excess thermal energy generated from NPPs during periods of low electricity demand can be channeled as raw materials to numerous industrial processes via a thermal power dispatch (TPD) system. Hydrogen production via high-temperature steam electrolysis (HTSE) is an optimal use case based on technical and economic feasibility. Researchers at Idaho National Laboratory (INL) have conducted previous works that developed and implemented TPD system models within the GSE Solutions Generic Pressurized Water Reactor (GPWR) simulator to support human-in-the-loop (HITL) scenario-based evaluations. The first part of this report documents modifications made to the GPWR TPD model and HMI from the previous iteration in line with a new Sargent and Lundy (S&L) TPD design with an automatic control system. The was done in collaboration with Westinghouse using their three-loop pressurizer water reactor (W3LPWR) simulator which contains an industrial grade automatic control system for the TPD. This was installed in the Human Systems Simulation Laboratory (HSSL) at INL. The second part of the report documents findings from an all-hands-on-deck integration and verification workshop that was conducted in the HSSL over several days. The research team comprised INL human factors and TPD experts, a nuclear engineer from GSE Solutions who implemented the revised TPD model for GPWR, the human-machine interface (HMI) prototyping and human factors team from the University of Idaho, and personnel with operations experience with pressurized water reactors. The workshop provided time and expertise to conduct the final activities to bring the operations, HMI, and simulator into a functional state. The goals of the integration and verification workshop were: 1. to install the revised GPWR TPD model into the HSSL 2. verify the TPD HMI prototype was functional 3. integrate the HTSE Simulink model to GPWR. 3. Issues were identified for resolution, but overall the workshop accomplished its goal to integrated and verify the majority of the intended functional. Future work will resolve the identified issues and use the integrated simulation to support an evaluation and demonstration in the next fiscal year.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Development of a Digital Twin for Hydrogen Dispersion and Safety Assessment in an Electrolyzer Based Hydrogen Production Facility

Digital twin models are virtual representations of physical systems that use real-time data to simulate and optimize performance. This study presents the development and initial implementation of a digital twin (DT) for the electrolyzer-based hydrogen production facility at NREL's Advanced Research on Integrated Energy Systems (ARIES), focused on enhancing safety and optimizing sensor placement through physics-based simulations and metadata integration. The DT incorporates detailed facility-specific information, including component layout, leak locations, and controlled release parameters, to model hydrogen dispersion under varying environmental conditions. Using steady-state computational fluid dynamics (CFD) simulations informed by real meteorological data, such as wind speed, direction, and vertical wind profiles, the DT enables visualization of hydrogen plume behavior and spatial concentration distributions. Comparative analysis between high and low wind speed scenarios illustrates the significant influence of wind dynamics on plume shape and extent, with horizontal momentum dominating dispersion at higher speeds, while buoyancy effects become more prominent under low wind conditions. These simulations generate a rich dataset embedded within the DT, allowing users to assess potential leak outcomes and identify optimal sensor locations based on concentration thresholds. The model supports scenario-based analysis to guide safety strategies and equipment deployment for open-area hydrogen infrastructure. The digital twin thus serves as a dynamic platform for virtual prototyping, providing predictive insight into hydrogen behavior and enhancing risk-informed decision-making. This initial phase establishes a validated foundation for future integration of transient, uncontrolled leak scenarios and real-time sensor feedback, positioning the DT as a critical tool for safety design, operational planning, and adaptive monitoring in hydrogen systems. Overall, the approach demonstrates the value of combining environmental data with digital simulations to inform safer and more efficient deployment of hydrogen technologies.

08 HYDROGEN↗
DOE OSTI2024

Nano-enhanced solid-state hydrogen storage: Balancing discovery and pragmatism for future energy solutions

Nanomaterials have revolutionized the battery industry by enhancing energy storage capacities and charging speeds, and their application in hydrogen (H 2 ) storage likewise holds strong potential, though with distinct challenges and mechanisms. H 2 is a crucial future zero-carbon energy vector given its high gravimetric energy density, which far exceeds that of liquid hydrocarbons. However, its low volumetric energy density in gaseous form currently requires storage under high pressure or at low temperature. This review critically examines the current and prospective landscapes of solid-state H 2 storage technologies, with a focus on pragmatic integration of advanced materials such as metal-organic frameworks (MOFs), magnesium-based hybrids, and novel sorbents into future energy networks. These materials, enhanced by nanotechnology, could significantly improve the efficiency and capacity of H 2 storage systems by optimizing H 2 adsorption at the nanoscale and improving the kinetics of H 2 uptake and release. We discuss various H 2 storage mechanisms—physisorption, chemisorption, and the Kubas interaction—analyzing their impact on the energy efficiency and scalability of storage solutions. The review also addresses the potential of “smart MOFs”, single-atom catalyst-doped metal hydrides, MXenes and entropy-driven alloys to enhance the performance and broaden the application range of H 2 storage systems, stressing the need for innovative materials and system integration to satisfy future energy demands. High-throughput screening, combined with machine learning algorithms, is noted as a promising approach to identify patterns and predict the behavior of novel materials under various conditions, significantly reducing the time and cost associated with experimental trials. In closing, we discuss the increasing involvement of various companies in solid-state H 2 storage, particularly in prototype vehicles, from a techno-economic perspective. In conclusion, this forward-looking perspective underscores the necessity for ongoing material innovation and system optimization to meet the stringent energy demands and ambitious sustainability targets increasingly in demand.

25 ENERGY STORAGE↗
DOE OSTI2026

Co-Design of Charge Transport Superhighways to Connect Catalytic Sites in Soft Photoelectrochemical Systems

Efficient photon-to-electron-to-molecule conversion requires multi-length scale control over charge transport pathways, where electronic charges are delivered to catalytic sites under high mass transport flux. A fundamental question is how can we co-design charge transport pathways to promote efficient charge transfer to/from catalytic sites in complex three-dimensional architectures? Soft conducting polymer systems offer exceptional promise to provide three-dimensional charge transport networks, where electrolyte (ion and solvent) can interdiffuse to promote long-lived charge carriers and the molecular nature allows for strategic synthetic design of catalytic sites. Herein we combine theoretical and experimental approaches to investigate the earliest stages of photoelectrochemical deposition of near-surface catalytic sites (Pt) on soft bulk heterojunction polymeric semiconductors composed of a prototype donor (PTB7-Th) and a prototype acceptor (N2200) as a model system towards better understanding molecular catalyst-polymer site interactions. We focus initially on photoelectrochemical deposition of low Pt loadings, nanoparticle sizes (formed by progressive nucleation) below 20 nm, for both density functional theory (DFT) modeling studies and for spectroscopic characterization using surface-sensitive X-ray and UV-photoemission (XPS/UPS). DFT modeling of “n-type” N2200 slabs reveal for the first time that sulfur atoms in the thiophene units serve as the lowest-energy adsorption sites for single Pt atoms, while larger Pt clusters engage more complexly with both thiophene and naphthalene diimide (NDI) core sites. Changes in chemical composition observed by X-ray photoelectron spectroscopy (XPS) support the DFT predictions, and the angle-resolved measurements reveal that Pt nucleation initiates at subsurface sites which appear to be localized active domains that promote charge transport/transfer and enable vertical growth toward the surface. These results suggest that light-activated Pt nanoparticle deposition decorates energetically distinct sites, where photoactivity is dictated by the local energetics of those sites, and the fact that they represent the termini of charge transport “super-highways” – a small percentage of the total volume of the donor/acceptor polymeric active layer which carries most of the photocurrent generated during both Pt deposition and photoelectrochemical HER. We posit that these initial studies provide a foundational strategy for design of catalytic sites in the near surface regions of complex polymeric materials and advancing soft semiconductor-based photoelectrochemical systems. Achieving a nanometer-scale understanding of catalyst deposition and the impact of local composition and energetics on that placement, should ultimately provide the design guidelines (co-design) for a broad array of catalysts at sites that optimize that efficiency and maximize platform durability.

14 SOLAR ENERGY↗
DOE OSTI2024

A Vibrational Energy Harvesting Sensor Based on Linear and Rotational Electromechanical Effects

In this investigation, a magnetically coupled double-spring design is presented for harvesting low-level non-stationary random vibrational energy. The sensor relies on multimodal coupling between the translation and rotation of a two-spring magnet and coil system to widen the harvesting bandwidth. Energy methods are used to develop a model to characterize the electromechanical response of the system, the solution of which is obtained using stochastic techniques based on a particle swarm algorithm. This approach provides an efficient method to estimate system parameters that otherwise are difficult or impossible to determine with independent measurements. The experimental results demonstrate agreement with the theoretical predictions over a limited bandwidth. The sensor can effectively harvest non-stationary vibration energy down to 10 -4 g within a limited bandwidth of 130–150 Hz. The sensor prototype has an operational volume of 2.6 cm 3 with a calculated power density of 0.2 W/cm 3 . The sensor’s small size results in a coupling efficiency of approximately 6% across the tested bandwidth.

42 ENGINEERING↗
DOE OSTI2021

A blessing in disguise : Characterisations of ProtoDUNE photon showers for neutrino measurements in DUNE

There are few areas of particle physics as open to new discoveries as the neutrino sector. Although these particles are among the most abundant in the universe, their weak coupling to ordinary matter makes them a challenge to study. The Deep Underground Neutrino Experiment (DUNE) is an upcoming precision experiment in neutrino physics planned to be built between Illinois and South Dakota in the US. The most powerful neutrino beam in the world will be aimed at the largest liquid argon time projection chamber in the world through 1300 km of solid rock. In order to prototype this detector, a scale model was constructed and operated at CERN in 2018 called ProtoDUNE. This thesis presents three studies performed on this detector. The first concerns the readout of detector data by the FELIX data acquisition system, as well as compression studies performed on the same data. The second study concerns the identification of photons created in neutral pion decay, which form a major background to neutrino-produced electrons. The distinction between electrons and photons is based on the differing energy deposition in the initial part of the particle showers they produce. The third study concerns the energy reconstruction of particle showers in the detector. Although photon showers created from neutral pion decay are a major background to the eventual neutrino signal, they have a known energy profile and can thus be used to calibrate the energy reconstruction of particle showers in general, a vital requirement for DUNE’s physics goals.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

The Interplay of Solvation and Polarization Effects on Ion Pairing in Nanoconfined Electrolytes

The nature of ion–ion interactions in electrolytes confined to nanoscale pores has important implications for energy storage and separation technologies. However, the physical effects dictating the structure of nanoconfined electrolytes remain debated. Here we employ machine-learning-based molecular dynamics simulations to investigate ion–ion interactions with density functional theory level accuracy in a prototypical confined electrolyte, aqueous NaCl within graphene slit pores. We find that the free energy of ion pairing in highly confined electrolytes deviates substantially from that in bulk solutions, observing a decrease in contact ion pairing but an increase in solvent-separated ion pairing. These changes arise from an interplay of ion solvation effects and graphene’s electronic structure. Notably, the behavior observed from our first-principles-level simulations is not reproduced even qualitatively with the classical force fields conventionally used to model these systems. The insight provided in this work opens new avenues for predicting and controlling the structure of nanoconfined electrolytes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The (Un)reasonable Effectiveness of Neural Network in Cherenkov Calorimetry

We report a greater than factor of two improvement in the hadronic energy resolution of a simulated Cherenkov calorimeter by estimating the energy with machine learning over traditional techniques. The prompt signal formation and energy threshold properties of Cherenkov radiation provide identifiable features that machine learning techniques can exploit to produce a superior model for energy reconstruction. We simulated a quartz-fiber calorimeter via the GEANT4 framework to study the reconstruction techniques in single events. We compared the machine learning-based reconstruction performance to the traditional simple sum of signal and dual-readout techniques that use both Cherenkov and scintillation signals. We describe why this game-changing approach to Cherenkov hadron calorimetry excels and our plans for a dedicated beam test to validate these findings with a fast, radiation-hard hadron calorimeter prototype.

Akchurin, Nural↗
DOE OSTI2021

Skipper CCDs for the search of a daily modulation of Dark Matter signal in the DMSQUARE experiment

The Dark Matter Daily Modulation experiment (DMSQUARE) seeks for dark matter interactions with a Skipper CCD. It is currently running at surface level in Bariloche, Argentina, and will be moved to a shallow underground site at Sierra Grande, Argentina in November 2021. The low threshold achieved by Skipper CCDs allows to search for electron recoil events with an ionization energy down to 1.2 eV. In order to extract a potential dark matter signal from noise at the single electron level, we propose to search for a diurnal modulation of events, resulting from the potential interaction of the dark matter wind with the particles in the Earth. Depending on the model, mass and cross-section, this modulation can be maximum at 40deg of latitude in the Southern Hemisphere, where DMSQUARE is operated. In this article we present the experiment, report preliminary results with a prototype Skipper CCD taking data at surface level and comment on future prospects.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Analysis of Space-Conditioning Loads in Commercial Buildings

Space conditioning end-uses, which include heating, cooling, and ventilation, represent a significant fraction of commercial building energy use, with a wide variety of heating and cooling technology options available in the market. In the interest of improving the overall efficiency of heating, ventilation and air-conditioning (HVAC) technologies, governments, utilities and private sector entities have implemented a variety of market transformation policies that aim to influence consumer purchase decisions. To evaluate the costs and benefits of such programs, analysts typically postulate a hypothetical default equipment choice, and compare it to one that provides comparable service with lower energy and/or power use. The corresponding reduced operating cost provides a benefit that offsets the potential higher cost of improved efficiency. Typically, life-cycle cost or cash-flow analyses are used to quantify the net economic benefit. These analyses require the capability to assess how a given equipment design would perform across a broad range of characteristics, both of the building and of the local weather. While these assessments can be performed using customized building simulations, it is generally not practical to develop and validate detailed building simulation code to cover all the potential variations of equipment design and installation. An alternative, and somewhat simpler, approach is to solely use detailed building simulations to generate time series of heating and cooling loads in commercial buildings. These loads can then be used as input to more detailed, stand-alone engineering models that simulate HVAC system performance under different equipment designs. This approach was used to evaluate a range of high-efficiency commercial packaged air conditioner design options for the Department of Energy’s Appliance and Equipment Standards Program (DOE-EERE 2015). While there may be some loss of precision relative to full simulation, the accuracy of this approach is sufficient for practical applications of cost-benefit analysis. This report describes the development of a database of commercial building heating and cooling loads, generated using the EnergyPlus software package, a whole building energy use model supported by the Department of Energy (DOE-EERE 2020a). EnergyPlus takes as input a set of configuration files that describe the building itself (size, zoning, envelope characteristics, etc.) and the various systems within it (HVAC, lighting, water heating, etc.). This analysis uses a publicly available collection of commercial reference buildings (CRB), comprised of sixteen building types and three vintages (DOE-EERE 2020b; Deru et al 2011). Each building is simulated in eighteen different locations, covering a wide range of climatic conditions. The prototype building description files assign the type of HVAC equipment used, and capacities across climate zones.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Describing adsorption of benzene, thiophene, and xenon on coinage metals by using the Zaremba–Kohn theory-based model

Semilocal (SL) density functional approximations (DFAs) are widely applied but have limitations due to their inability to incorporate long-range van der Waals (vdW) interaction. Non-local functionals (vdW-DF, VV10, and rVV10) or empirical methods (DFT+D, DFT+vdW, and DFT+MBD) are used with SL-DFAs to account for such missing interaction. The physisorption of a molecule on the surface of the coinage metals (Cu, Ag, and Au) is a typical example of systems where vdW interaction is significant. However, it is difficult to find a general method that reasonably describes both adsorption energy and geometry of even the simple prototypes of cyclic and heterocyclic aromatic molecules such as benzene (C 6 H 6 ) and thiophene (C 4 H 4 S), respectively, with reasonable accuracy. Here, we present an alternative scheme based on Zaremba–Kohn theory, called DFT+vdW-dZK. We show that unlike other popular methods, DFT+vdW-dZK and particularly SCAN+vdW-dZK give an accurate description of the physisorption of a rare-gas atom (xenon) and two small albeit diverse prototype organic molecules on the (111) surfaces of the coinage metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗