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DOE OSTI2024

Accuracy of the explicit energy-conserving particle-in-cell method for under-resolved simulations of capacitively coupled plasma discharges

The traditional explicit electrostatic momentum-conserving particle-in-cell algorithm requires strict resolution of the electron Debye length to deliver numerical stability and accuracy. The explicit electrostatic energy-conserving particle-in-cell algorithm alleviates this constraint with minimal modification to the traditional algorithm, retaining its simplicity, ease of parallelization, and acceleration on modern supercomputing architectures. In this article, we apply the algorithm to model a one-dimensional radio frequency capacitively coupled plasma discharge relevant to industrial applications. The energy-conserving approach closely matches the results from the momentum-conserving algorithm and retains accuracy even for cell sizes up to 8 times the electron Debye length. For even larger cells, the algorithm loses accuracy due to poor resolution of steep gradients within the radio frequency sheath. Accuracy can be recovered by adopting a non-uniform grid, which resolves the sheath and allows for cell sizes up to 32 times the electron Debye length in the quasi-neutral bulk of the discharge. The effect is an up to 8 times reduction in the number of required simulation cells, an improvement that can compound in higher-dimensional simulations. We therefore consider the explicit energy-conserving algorithm as a promising approach to significantly reduce the computational cost of full-scale device simulations and a pathway to delivering kinetic simulation capabilities of use to industry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

From anti-Arrhenius to Arrhenius behavior in a dislocation-obstacle bypass: Atomistic simulations and theoretical investigation

Dislocations are the primary carriers of plasticity in metallic materials. Understanding the basic mechanisms for dislocation movement is paramount to predicting the material mechanical response. Relying on atomistic simulations, we observe a transition from non-Arrhenius to Arrhenius behavior in the rate of an edge dislocation overcoming the long-range elastic interaction with a prismatic loop in tungsten. Close to the critical resolved shear stress, the process shows a non-Arrhenius behavior at low temperatures. However, as the temperature increases, the activation entropy starts to dominate, leading to a traditional Arrhenius-like behavior. Here, we have computed the activation entropy analytically along the minimum energy path following Schoeck’s method, which captures the cross-over between anti-Arrhenius and Arrhenius domains. Also, the Projected Average Force Integrator (PAFI), another simulation method to compute free energies along an initial transition path, exhibits considerable concurrence with Schoeck’s formalism. We conclude that entropic effects need to be considered to understand processes involving dislocations bypassing elastic barriers close to the critical resolved shear stress. More work needs to be performed to fully understand the discrepancies between Schoeck’s and PAFI compared to molecular dynamics.

36 MATERIALS SCIENCE↗

DOE OSTI2023

On data-driven energy flexibility quantification: A framework and case study

Building energy flexibility is an important resource for a sustainable and resilient power grid, and an important measure to reduce utility costs for building owners. Quantifying energy flexibility for existing buildings can provide critical insights in optimizing their operation. Data-driven methods for building energy modeling and analytics are gaining popularity due to the increasingly available sensor and meter infrastructure, affordable computational resources, and advanced modeling algorithms. However, their application in quantifying the energy flexibility of real buildings is still limited due to the heterogeneous data types and limited data availability. Here, this study proposes a framework for building-level data-driven energy flexibility quantification that considers different levels of data availability and use cases. Two case studies with real building data collected at different scales were conducted to demonstrate the proposed framework for different purposes.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Stochastic evaluation of four-component relativistic second-order many-body perturbation energies: A potentially quadratic-scaling correlation method

A second-order many-body perturbation correction to the relativistic Dirac-Hartree-Fock energy is evaluated stochastically by integrating 13-dimensional products of four-component spinors and Coulomb potentials. The integration in the real space of electron coordinates is carried out by the Monte Carlo (MC) method with the Metropolis sampling, whereas the MC integration in the imaginary-time domain is performed by the inverse-CDF (cumulative distribution function) method. The computational cost to reach a given relative statistical error for spatially compact but heavy molecules is observed to be no worse than cubic and possibly quadratic with the number of electrons or basis functions. This is a vast improvement over the quintic scaling of the conventional, deterministic second-order many-body perturbation method. The algorithm is also easily and efficiently parallelized with demonstrated 92% strong scalability going from 64 to 4096 processors for a fixed job size.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2020

System and method for work function reduction and thermionic energy conversion

A thermionic energy converter, preferably including an anode and a cathode. An anode of a thermionic energy converter, preferably including an n-type semiconductor, one or more supplemental layers, and an electrical contact. A method for work function reduction and/or thermionic energy conversion, preferably including inputting thermal energy to a thermionic energy converter, illuminating an anode of the thermionic energy converter, thereby preferably reducing a work function of the anode, and extracting electrical power from the system.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2023

System and method for work function reduction and thermionic energy conversion

Schwede, Jared William↗

DOE OSTI2022

Development of a phonon-based sampling method for thermal neutron scattering data

Simulations of reactor systems require access to accurate nuclear data. For many systems, thermal neutron scattering data can have large effects on the eigenvalue and neutron flux distributions. Inelastic thermal neutron scattering can excite or de-excite vibrational, rotational, and translational modes in a material, so thermal scattering evaluations are often obtained by summing over the number of phonons created/destroyed by a scattering event. In recent years, the thermal scattering cross sections and angular distributions have greatly improved in accuracy, but the format in which this data is delivered to simulation codes has remained virtually unchanged. Thermal scattering data is typically either compiled into large tables and sorted by incoming neutron energy, outgoing neutron energy, scattering angle, and material temperature, or represented as cumulative distribution functions of momentum exchange or energy exchange. Either method can be quite memory intensive when fine bins are used. In an effort to decrease the amount of space that processed thermal scattering data requires, an alternate format is proposed. The phonon-based sampling method introduced here can sample the number of phonons excited for each collision, the change in neutron energy, and the scattering angle while avoiding pre-computed angular bins and limiting the amount of data that is dependent on incoming energy. Through this method, the generation and storage of large interpolation tables is avoided, which could have benefits in both memory storage and accuracy. While the initial implementation of this method is slower than current alternatives, it is significantly more resistant to grid coarseness errors and has good potential for improvement. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

From roads to roofs: How urban and rural mobility influence building energy consumption

In this article, understanding the relationship between travel behavior and building energy use at an urban scale is crucial for developing effective energy management strategies. Mobility patterns significantly impact building occupancy, which in turn affects energy consumption. However, existing methods often focus on individual buildings, whereas geographical influences on energy usage are not adequately examined. This study addresses this gap by using transportation origin-destination (OD) data to estimate building occupancy and energy. The proposed method assigns OD trips from census block groups to the building level, incorporating building, travel survey, and census data to derive building occupancy profiles. This method was applied to urban and rural areas with 4062 buildings in 70 census block groups. We found that the OD-informed occupancy profile exhibits smoother energy consumption patterns compared with that of Department of Energy reference occupancy profiles. Our analysis reveals distinct building energy consumption patterns among groups with long and short commutes, emphasizing the effect of commute times and work schedules on residential energy usage. This framework is useful for practitioners in transportation agencies and utility companies, enabling the estimation of building energy based on mobility patterns. Overall, this study shows the potential of integrating transportation and building energy data to inform cross-sector energy management strategies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

Direct implicit and explicit energy-conserving particle-in-cell methods for modeling of capacitively coupled plasma devices

Achieving large-scale kinetic modeling is a crucial task for the development and optimization of modern plasma devices. With the trend of decreasing pressure in applications, such as plasma etching, kinetic simulations are necessary to self-consistently capture the particle dynamics. The standard, explicit, electrostatic, momentum-conserving particle-in-cell method suffers from restrictive stability constraints on spatial cell size and temporal time step, requiring resolution of the electron Debye length and electron plasma period, respectively. This results in a very high computational cost, making the technique prohibitive for large volume device modeling. We investigate the direct implicit algorithm and the explicit energy conserving algorithm as alternatives to the standard approach, both of which can reduce computational cost with a minimal (or controllable) impact on results. These algorithms are implemented into the well-tested EDIPIC-2D and LTP-PIC codes, and their performance is evaluated via 2D capacitively coupled plasma discharge simulations. The investigation reveals that both approaches enable the utilization of cell sizes larger than the Debye length, resulting in a reduced runtime, while incurring only minor inaccuracies in plasma parameters. The direct implicit method also allows for time steps larger than the electron plasma period; however, care must be taken to avoid numerical heating or cooling. It is demonstrated that by appropriately adjusting the ratio of cell size to time step, it is possible to mitigate this effect to an acceptable level.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Can a Nuclear-Assisted Biofuels System Enable Liquid Biofuels as the Economic Low-carbon Replacement for All Liquid Fossil Fuels and Hydrocarbon Feedstocks and Enable Negative Carbon Emissions?

This report integrates the results of a series of studies and workshops to address the question: Can a nuclear-assisted biofuels system enable liquid biofuels as the economic low-carbon replacement for all liquid fossil fuels and hydrocarbon feedstocks and simultaneously enable negative carbon emissions? “Economic” is defined as economically competitive relative to other low-carbon replacement options for crude oil. “All” refers to the capability to replace the 18 million barrels of oil per day used by the United States. “Nuclear-assisted” refers to the provision of massive quantities of low-carbon heat and hydrogen at the refinery to fully utilize the carbon content of the cellulosic biomass feedstocks for liquid hydrocarbon production. A system is proposed that decarbonizes about half of the U.S. economy while improving long-term soil productivity and sequestering carbon from the atmosphere. In the U.S. almost half the energy consumed by the final customer is in the form of liquid hydrocarbons produced from crude oil. Liquid hydrocarbons are used as (1) an energy source, (2) a method for daily-to-seasonal energy storage, (3) a chemical feedstock, (4) a chemical reducing agent, (5) a method to enhance high-temperature heat transfer in many furnaces and industrial processes and (6) other purposes. As a consequence, the U.S. consumes ~18 million barrels of crude oil per day to produce liquid hydrocarbons. While there are substitutes for liquid hydrocarbons for some applications, our assessment is that the costs and difficulty will dramatically increase if liquid hydrocarbon use goes much below the equivalent of 10 million barrels per day of crude oil. New uses of liquid hydrocarbons to partly replace coal and natural gas could increase demand beyond the equivalent of 10 million barrels of oil per day. One can produce and burn liquid hydrocarbons from biomass without any net addition of carbon dioxide to the atmosphere. Plants grow by removing carbon dioxide from the atmosphere; thus, burning biomass does not result in any net addition of carbon dioxide to the atmosphere. Biomass is typically 40% oxygen. To remove this oxygen to create hydrocarbon liquids, there are two options. The first option is to use biomass as (1) a feedstock, (2) an energy source to operate the process and (3) a supply of carbon to remove the biomass oxygen as carbon dioxide. The second option is to use external heat and hydrogen to remove the oxygen as water and produce liquid hydrocarbons. The use of massive quantities of external heat and hydrogen for hydrocarbon liquid fuels production reduces the biomass feedstock per unit of liquid hydrocarbon product by more than a factor of two reducing land use by more than a factor of two. Many cellulosic feedstocks unsuitable for liquid hydrocarbon production are viable feedstocks with external heat and hydrogen inputs. As a result, there is sufficient cellulosic feedstocks to meet U.S. and global liquid fuels hydrocarbon demand without significant impacts on food and fiber prices. The heat and hydrogen (heat plus electricity) are produced using base-load nuclear power plants—the most economic form of nuclear energy. If low-price natural gas, there is also the option of producing hydrogen from natural gas with sequestration of the carbon dioxide. The biomass is locally processed in depots to produce commodity feedstocks that can be shipped long distances to large biorefineries (250,000 barrels per day, oil equivalent) similar to existing refineries except modifications of front-end processes. The depot system enables local recycle of nutrients back to the soil. The biorefinery can produce variable quantities of liquid hydrocarbon fuels and carbon dioxide for sequestration enabling removal of carbon dioxide from the atmosphere. Preliminary estimates are that the liquid hydrocarbon costs are equivalent to crude oil at between $60 and $70 per barrel. The largest cost is for hydrogen with biomass feedstocks and refinery costs a smaller fraction of the total cost.

09 BIOMASS FUELS↗

DOE OSTI2020

Self-consistent GW method: O(N) algorithm for polarizability and self energy

In this work, an efficient implementation of the self-consistent GW method in the FlapwMBPT code [1] is presented. It features the evaluation of polarizability and self-energy which scales linearly with respect to the system size. Altogether the computational time scaling was measured to be be-tween linear and quadratic in the applications to silicon supercells with up to 72 atoms. Application to such materials as paracostibite CoSbS, supercells of La 2 CuO 4 (up to 56 atoms) and SmB 6 , illustrate the potential of the approach in computational material science.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

What is the long-term demand for liquid hydrocarbon fuels and feedstocks?

Liquid hydrocarbons made from crude oil serve many functions: (1) a dense, easy-to-store, easy-to-transport energy source, (2) a method for daily-to-seasonal energy storage, (3) a chemical feedstock, (4) a chemical reducing agent and (5) a method to enhance high-temperature heat transfer in many furnaces and industrial processes. Liquid hydrocarbons can be produced and used without increasing atmospheric carbon dioxide levels if made from non-fossil feedstocks such as carbon dioxide or biomass. Understanding future liquid hydrocarbon demand is the starting point in assessing the viability of such options. Our assessment is that U.S. demand for liquid hydrocarbons is unlikely to go below the equivalent of 10 million barrels per day of crude oil but could be as high as 20 million barrels per day. The costs to replace liquid hydrocarbons increases rapidly at lower liquid hydrocarbon consumption rates. Hydrocarbon biofuels from cellulosic feedstocks can meet such demands if produced with large external inputs of heat and hydrogen. Options based on more limited feedstocks (starches, plant oils, sugars, etc.) can’t meet such demands.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Thermal performance and energy consumption validation of an occupied local government office building outfitted with ceiling tile phase change materials

Buildings present an opportunity for energy conservation and the modulation of peak energy demand through controlled Heating, Ventilation, and Air Conditioning (HVAC) energy use. The administrative and office building stock in the United States holds potential to achieve energy and demand savings through retrofits such as insulation, weatherization, and thermal energy storage. Specifically, there is a need to validate passive phase change material (PCM) applications in full scale in aging administrative buildings in the US to evaluate the energy benefits. Aim of this study was to conduct a whole building level thermal and energy validation of an operational building and explore an alternative method for evaluating energy efficiency. To accomplish this, the study employed PCMs in the drop ceiling and carry out an energy audit and on-site measurement of HVAC systems' energy demand and consumption. A full-scale EnergyPlus energy model, modeled by the authors, served as a baseline for evaluation. The results show that calibrated model's envelope temperature measures fall within the accepted errors. HVAC energy simulation results also fall within the accepted errors for monthly and hourly pre- and post- PCM retrofit electricity and natural gas data. The novelty of this study is that it employees energy scales per Heating Degree Hour and Cooling Degree Hour, in contrast to the commonly used Heating Degree Days and Cooling Degree Days as reported in the literature to analyze energy savings. These findings underscore the pivotal role of a calibrated model in assessing the efficacy of a singular energy measure, like a PCM-retrofitted ceiling, in an occupied office building.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Submerged wave energy converter for deep water operations

A submergible wave energy converter and method for using the same are described. Such a wave energy converter may be used for deep water operations. In one embodiment, the wave energy converter apparatus comprises an absorber having a body with an upper surface and a bottom surface and at least one power take-off (PTO) unit coupled to the absorber and configured to displace movement of the absorber body relative to a reference, where the power take-off unit is operable to perform motion energy conversion based on displacement of the absorber body relative to the reference in response to wave excitation, and where the power take-off unit is operable to return the absorber body from a displaced position to a predefined equilibrium position and to provide a force acting on the absorber body for energy extraction.

Lehmann, Marcus↗

DOE OSTI2021

Single-shot, double-pulse determination of the detonation energy in nanosecond-laser ablation using the blast model

We demonstrate a novel single-shot method to determine the detonation energy of laser-induced plasma and investigate its performance. This approach can be used in cases where there are significant shot-to-shot variations in ablation conditions, such as laser fluctuations, target inhomogeneity, or multiple filamentation with ultrashort pulses. The Sedov blast model is used to fit two time-delayed shadowgrams measured with a double-pulse laser. We find that the reconstruction of detonation parameters is insensitive to the choice of interpulse delay in double-pulse shadowgraphy. In contrast, the initial assumption of expansion dimensionality has a large impact on the reconstructed detonation energy. The method allows for a reduction in the uncertainties of blast wave energy measurements as a diagnostic technique employed in various laser ablation applications.

42 ENGINEERING↗

DOE OSTI2023

Exploration of Potential Superconducting Multi-Mode Cavity Architectures for Quantum Computing

This thesis describes the investigation of superconducting multi-mode cavity architecture for superconducting transmon-based quantum computing. The dissertation highlights useful features of radio-frequency cavities used for quantum computing, with a brief discussion on the advantages of superconducting cavities. In the subsequent section, the concept of transmon is introduced and the mechanism of coupling with a cavity is analyzed. Once the foundations of the topic are laid down, the thesis focuses on optimizing a multi-mode superconducting rf cavity design originally developed for high-energy physics applications. Such section articulates in two main parts, the first part concerning the "bare" cavity remake via finite-elements eigenmode simulations using a computer-aided design software called CST Studio Suite®. In the second part, a transmon qubit is physically inserted into the modified cavity to assess the qubit-cavity coupling of the new design. In evaluating said coupling, two distinct analysis methods are used, namely the black-box quantization method and the energy participation ratio method, both implemented using Ansys® High-Frequency Electromagnetic-Field Simulator, or HFSS™. Results from the two evaluations, compared together, show that the optimized design meets the requisites to be used for quantum computing purposes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Multigrid Algorithms with Projection and Prolongation over Elements of the Phase Space for K-Eigenvalue Transport Problems

This paper describes new multilevel acceleration methods for solving the multigroup neu- tron transport eigenvalue problems. These multilevel algorithms use different projection and prolongation operators in the phase space. The Nonlinear Diffusion Acceleration (NDA) method with multiple grids in energy is formulated with the prolongation oper- ator based on multiplication iterative correction and linear-in-energy mapping. Another multilevel NDA method uses the projection operator with coarsening in energy between the high-order transport and low-order NDA equations. The third algorithm is formu- lated with the partial-current based CMFD low-order equations and applies projection operators in space and energy. The numerical results are presented.

Cornejo, Luke↗

DOE OSTI2024

Physics-preserving enriched Galerkin method for a fully-coupled thermo-poroelasticity model

This paper proposes a new numerical method for a fully-coupled, quasi-static thermo-poroelasticity model in a unified enriched Galerkin (EG) method framework. In our method, the mechanics sub-problem is solved using a locking-free EG method, and the flow and heat sub-problems are solved using a locally-conservative EG method. The proposed method offers mass and energy conservation properties with much lower costs than other methods with the same properties, including discontinuous Galerkin methods and mixed finite element methods. The well-posedness and optimal a priori error estimates are carefully derived. Here, several numerical tests confirm the theoretical optimal convergence rates and the mass and energy conservation properties of the new method.

15 GEOTHERMAL ENERGY↗