SEARCH · Engineering Papers

Results for “Resource theories”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 91 records · Page 5

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Mutualism increases diversity, stability, and function of multiplex networks that integrate pollinators into food webs

Ecosystems are composed of complex networks of many species interacting in different ways. While ecologists have long studied food webs of feeding interactions, recent studies increasingly focus on mutualistic networks including plants that exchange food for reproductive services provided by animals such as pollinators. Here, we synthesize both types of consumer-resource interactions to better understand the controversial effects of mutualism on ecosystems at the species, guild, and whole-community levels. We find that consumer-resource mechanisms underlying plant-pollinator mutualisms can increase persistence, productivity, abundance, and temporal stability of both mutualists and non-mutualists in food webs. These effects strongly increase with floral reward productivity and are qualitatively robust to variation in the prevalence of mutualism and pollinators feeding upon resources in addition to rewards. This work advances the ability of mechanistic network theory to synthesize different types of interactions and illustrates how mutualism can enhance the diversity, stability, and function of complex ecosystems.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Quantum Algorithm for High Energy Physics Simulations

Simulating quantum field theories is a flagship application of quantum computing. However, calculating experimentally relevant high energy scattering amplitudes entirely on a quantum computer is prohibitively difficult. It is well known that such high energy scattering processes can be factored into pieces that can be computed using well established perturbative techniques, and pieces which currently have to be simulated using classical Markov chain algorithms. These classical Markov chain simulation approaches work well to capture many of the salient features, but cannot capture all quantum effects. To exploit quantum resources in the most efficient way, we introduce a new paradigm for quantum algorithms in field theories. This approach uses quantum computers only for those parts of the problem which are not computable using existing techniques. In particular, we develop a polynomial time quantum final state shower that accurately models the effects of intermediate spin states similar to those present in high energy electroweak showers with a global evolution variable. The algorithm is explicitly demonstrated for a simplified quantum field theory on a quantum computer.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Probability Density Function Control of Frequency Fluctuations in Renewable-Rich Power Systems

The stochastic nature of renewable energy sources (RESs) necessitates treating power system frequency response as a random process with a nonstationary probability density function (PDF). Here, based upon the stochastic distribution control theory originated by the second author, this paper proposes a novel stochastic controller to improve the frequency PDF in power grids when integrating a large amount of RESs, thereby minimizing the effects of uncertainties and enhancing overall system stability. The key idea is to manipulate the controllable power generation resources so that the frequency PDF is make to follow a target PDF by using the stochastic distribution control theory originated by the second author. The proposed method can easily be plugged into existing automatic generation controls for multi-area transmission grids. The proposed method is validated via a modified Kundar's two area system and 240-bus Western Electricity Coordinating Council systems. The simulation results show that the proposed control shapes the frequency PDF narrower and sharper, leading to a notable improvement toward minimizing the effects of randomness and uncertainty during grid operation.

frequency↗

DOE OSTI2025

Electronic structure theory with molecular point group symmetries on quantum annealers

Quantum computation has the potential to revolutionize quantum chemistry through major speedups in computation times and an exponential reduction in computational resources. Here, we combine the symmetry-adapted Jordan–Wigner encoding based on the full Boolean symmetry group $\mathbb{Z}$$^{k}_{2}$ with our new implementation of the Xia–Bian–Kais (XBK) method for improving the efficiency of electronic structure theory calculations on quantum annealers, particularly by reducing the number of qubits needed to achieve the same accuracy. By providing a more extensive symmetry-adapted encoding (SAE) than previous work, we are able to simulate molecules larger than those previously reported that have been studied using methods developed for quantum annealers and without using an active space. We calculated the potential energy surfaces of H 2 , LiH, He 2 , H 2 O, O 2 , N 2 , Li 2 , F 2 , CO, BH 3 , NH 3 , and CH 4 , with the largest molecule in the STO-6G basis set requiring 16 qubits with our SAE, and compared them with full configuration interaction results. The application of SAE to the XBK method provides an exponential reduction in the size of the Hilbert space and scales well with the size of the problem. It does not introduce significant additional errors for even or large values of a key variational parameter that determines the number of ancilla qubits used in the XBK method’s Hamiltonian embedding, or for certain molecules such as He 2 and H 2 O. Here, we provide an explanation for this behavior and a recommendation on the usage of our method. In addition, we briefly discuss the potential of extracting electronic excited states from our method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Quantum Monte Carlo Benchmarking of Molecular Adsorption on Graphene-Supported Single Pt Atom

The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource efficiency and environmental sustainability. Here, this study benchmarks the performance of density functional theory (DFT) calculations against diffusion Monte Carlo (DMC) calculations for adsorption properties of small gas molecules relevant to CO oxidation—namely O 2 , CO, CO 2 , and atomic oxygen—on a single Pt atom supported by pristine graphene. Our findings reveal that DMC calculations provide a significantly different landscape of adsorption energetics compared to DFT results. Notably, DFT predicts different lowest-energy configurations and spin states, particularly for O 2 , which suggests potential discrepancies in predicting the catalytic behavior. Furthermore, this study identifies the critical issue of CO poisoning, highlighted by the large disparity between the DMC adsorption energies of O 2 (−1.23(2) eV) and CO (−3.37(1) eV), which can inhibit the catalytic process. These results emphasize the necessity for more sophisticated computational approaches in catalysis research, aiming to refine the prediction accuracy of reaction mechanisms and to enhance the design of more effective catalysts.

Ahn, Jeonghwan [University of Illinois at Urbana-C↗

DOE OSTI2020

LDRD DR 20200022DR. First year Appraisal: A new era of nuclear physics at the electron-ion collider [PowerPoint]

The first year review of the project is presented, including the following topics: introduction of the EIC; project team and resources; project scope, science and outreach; feasibility review; minimal and stretch goals; organization chart - theory; summary of project deliverables met; detailed account of perturbative QCD accomplishments; and conclusions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Confinement/deconfinement transition in the D0-brane matrix model — A signature of M-theory?

We study the confinement/deconfinement transition in the D0-brane matrix model (often called the BFSS matrix model) and its one-parameter deformation (the BMN matrix model) numerically by lattice Monte Carlo simulations. Our results confirm general expectations from the dual string/M-theory picture for strong coupling. In particular, we observe the confined phase in the BFSS matrix model, which is a nontrivial consequence of the M-theory picture. We suggest that these models provide us with an ideal framework to study the Schwarzschild black hole, M-theory, and furthermore, the parameter region of the phase transition between type IIA superstring theory and M-theory. A detailed study of M-theory via lattice Monte Carlo simulations of the D0-brane matrix model might be doable with much smaller computational resources than previously expected.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Fault-tolerant resource comparison of qudit and qubit encodings for diagonal quadratic operators

Finite local Hilbert-space truncations arise naturally in quantum simulations of lattice field theories and motivate qudit encodings, but their fault-tolerant advantage over qubit encodings remains unclear. We compare the non-Clifford cost of implementing quadratic diagonal evolutions, exemplified by 𝑈 = 𝑒$^{−𝑖⁢𝑡⁢𝜙^2_𝑥}$ in a uniform field-amplitude discretization of a real scalar field, using either one logical 𝑑-level qudit or 𝑛 𝑏 = ⌈log 2⁡ 𝑑⌉ logical qubits. We analyze two standard settings: product-formula simulation and linear combination of unitaries (LCU) per block encoding, taking the resource metric to be the number of non-Clifford gates after synthesis into a discrete logical gate set. Because tight synthesis bounds for general single-qudit rotations are not known, we express the qudit constructions in terms of embedded two-level SU⁡(2) rotations and derive explicit finite-𝑑 break-even conditions for their synthesis cost; these serve as compiler targets for when qudit encodings can outperform the qubit baseline. Within the constructive models studied here, product-formula implementations would require an exponentially stronger per-primitive synthesis advantage for qudits to win asymptotically, while in the LCU setting the qubit encoding is asymptotically cheaper in 𝑑. Nevertheless, the finite-𝑑 threshold analysis identifies low-dimensional regions in which qudits can yield meaningful constant-factor savings, particularly for LCU-based implementations. As a secondary analysis of the LCU construction, we use an idealized negligible-overhead qubit-qudit code-switching model to give an absolute 𝑇-count comparison and reinterpret the savings as an allowable per-switch overhead budget.

Godwood, Samuel [Univ. of Liverpool (United Kingdo↗

DOE OSTI2021

Stoichiometric Ecotoxicology for a Multisubstance World

Nutritional and contaminant stressors influence organismal physiology, trophic interactions, community structure, and ecosystem-level processes; however, the interactions between toxicity and elemental imbalance in food resources have been examined in only a few ecotoxicity studies. Integrating well-developed ecological theories that cross all levels of biological organization can enhance our understanding of ecotoxicology. In the present article, we underline the opportunity to couple concepts and approaches used in the theory of ecological stoichiometry (ES) to ask ecotoxicological questions and introduce stoichiometric ecotoxicology, a subfield in ecology that examines how contaminant stress, nutrient supply, and elemental constraints interact throughout all levels of biological organization. This conceptual framework unifying ecotoxicology with ES offers potential for both empirical and theoretical studies to deepen our mechanistic understanding of the adverse outcomes of chemicals across ecological scales and improve the predictive powers of ecotoxicology.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Towards a Techno-Economic Analysis of PCM Integrated Hybrid HVAC Systems

Thermal end uses dominate building energy consumption and are a major driver of peak demand. As heating is electrified, peak electrical power required will surge, prompting a need for innovative HVAC system designs and controls.These designs must incorporate novel technologies at the component level and new integration techniques at the system level. One such possibility involves the addition of thermal energy storage (TES) in heating and cooling equipment using a phase change material (PCM) heat exchanger. Here, thermal energy storage via phase change can be used to shift the HVAC system loads to times of lower electricity cost, reduced carbon intensity, and greater energy efficiency. Most of the current utilization of PCM in buildings involves passive components. By actively controlling when heat is stored and released from PCM, we can optimize the building HVAC system to cost-effectively meet consumer needs with the flexibility to draw on renewable energy resources when they are abundant and available. While this combination of technologies is promising in theory, simulation-based evaluation of a prototype can be difficult due to the modeling requirements at the component level and the large number of possible configurations and operating modes at the system level. To conduct this evaluation, we use the Modelica language for modeling and simulation because it enables users to represent the important physics of the problem, interchange and rearrange components in an efficient manner, and implement a range of control configurations. In this work, we considered three case studies: a portable building, a large commercial retail store, and a multifamily residential apartment unit. Each of these employs a different system design, ranging from a single package vertical unit incorporating PCM to a central plant with independent heat pump, evaporative cooling, and thermal energy storage components. This paper describes the technologies in question, presents modeling at the component and system levels, and demonstrates building energy and demand charge cost savings with local time-of-use tariffs in a hot-dry climate.

Helmns, Dre↗

DOE OSTI2024

Lattice holography on a quantum computer

We explore the potential application of quantum computers to the examination of lattice holography, which extends to the strongly coupled bulk theory regime. With adiabatic evolution, we compute the ground state of a spin system on a ( 2 + 1 )-dimensional hyperbolic lattice, and measure the spin-spin correlation function on the boundary. Notably, we observe that with achievable resources for coming quantum devices, the correlation function demonstrates an approximate scale-invariant behavior, aligning with the pivotal theoretical predictions of the anti–de Sitter/conformal field theory correspondence. Published by the American Physical Society 2024

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Quantum science with arrays of metastable helium-3 atoms

The motion of atoms in programmable optical tweezer arrays offers many new opportunities for neutral atom quantum science. These include inter- and intra-site atom motion for resource-efficient implementations of fermionic and bosonic modes, respectively, as well as tweezer transport for efficient compilation of arbitrary circuits. However, the exploitation of atomic motion for all three purposes and others is limited by the inertia of the atoms. We present a comprehensive architectural blueprint for the use of fermionic metastable helium-3 (He) atoms -- the lightest trappable atomic species -- in programmable optical tweezer arrays. This includes a concrete analysis of atomic structure considerations as well as Rydberg-mediated interactions. We show that inter-tweezer hopping of He atoms can be faster than previous demonstrations with lithium-6. We also demonstrate a new toolbox for encoding and manipulating qubits directly in the tweezer trap potential, uniquely enabled by the light mass of He. Finally, we provide several examples of new opportunities for fermionic quantum simulation and computation that leverage the transport and inter-tweezer hopping of He atom arrays. These tools present new methods to improve the resource efficiency of neutral atom quantum science that may also enable quantum simulations of lattice gauge theories and quantum chemistry outside the Born-Oppenheimer approximation

Li, Zheyuan↗

DOE OSTI2020

Community Engagement - A Citizen-Centric Approach to Seeking a Social License - 20017

The long regulatory road has finally been completed-after years of effort a Record of Decision has been signed and a Permit to Construct has been granted or a Permit to Operate has been obtained. But what about the other road that should be taken in parallel-community engagement? Working with the public is not a sequential activity, rather it is a consequential one and needs to be integrated with overall project planning. Unless you have effectively, meaningfully, and patiently engaged with the project's communities of impact, you may find your project trying to obtain a social license or a social license to operate (SLO). The SLO has its origins in the mining industry and its roots in the business model of corporate social responsibility and sustainability. These latter practices are well known to the US DOE and its contractor community. Aspects of the SLO are emerging as individuals and communities are becoming more informed and have increased expectations for being able to influence and shape decisions. When local community issues are not sought out, listened to, or addressed early, and questions are left unanswered, they can become agenda items for larger unaffiliated groups, and project loss (through delays and/or cancellation) can occur. Issues can transition from resolvable to intractable, a type of SLO face-off. Social media campaigns, serial negative media coverage, and protest signs at project sites opposing regulatory decisions already made are no longer anomalies. These types of incidents demonstrate the increasingly delicate relationship between approved regulatory/technical decisions and public acceptance of those decisions. A SLO is not a requirement. However, the building-blocks of a SLO - working with members of affected communities to build understanding, potentially to obtain and maintain community acceptance or even gain approval or support - are evidence of leadership by project sponsors. Actions taken, or not taken, by project sponsors truly have the ability to influence an outcome. While projects are not assured of success or failure, engaging the community in an empowered process is an investment of time and resources toward success for the project and thus for the communities of impact. Authors Note: Extensive literature searches were performed in developing this paper. The majority of the published literature on SLO as a 'movement' was found from sources in Canada, the European Union (Germany and France in particular), South Asia, South Korea, and many Latin American countries. The literature addressed resource development (mining), infrastructure, and energy projects. Articles written by US sources often spoke to origins and structural theory, specific project issues such as Not in My Back Yard (NIMBY) and to protests/demonstrations related to those projects, rather than systemic opposition/conflict phenomena. For these reasons many international SLO experiences and sources are cited in the discussion. The authors recognize these non-US experiences with SLO as having a 'forecast' value to US projects, especially those related to nuclear projects of any type, waste treatment and disposal, energy development (especially fossil fuels as well as alternative sources), mining, and infrastructure. The body of future SLO experiences in the US will shape the future responses to it. (authors)

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

A Comparison of GPU-Accelerated Multiphase CFD Solvers on the Polaris Supercomputer: Part 1

This report is in support of the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program sponsored by the U.S. Department of Energy (USDOE). With INCITE-level resources, one project, titled BubblyFlow, was granted computational resources for the 2025 calendar year on the Polaris supercomputer at the Argonne Leadership Computing Facility (ALCF). The project aims to conduct simulations to understand the fundamental characteristics of turbulent bubbly flow phenomena in nature. Staff at the ALCF and Argonne’s Computational Science division, along with collaborators at the City College of New York and University of Illinois at Chicago, helped a summer student to assess the accuracy and performance of two high performance computing (HPC) codes. Both codes, ImExLBM and FluTAS, are fundamentally different in their mathematical and numerical modeling. However, both may be used to solve the same physical problem. The collaboration sought to better understand the differences between both codes in terms of accuracy and efficiency. This would ultimately help the BubblyFlow project better utilize resources and establish a knowledge-base of code capabilities in future simulation campaigns. We compare ImExLBM and FluTAS, two high-performance multiphase computational fluid dynamics (CFD) solvers, in terms of physical fidelity, time-to-solution, and parallel efficiency. We validate ImExLBM (Implicit-Explicit Lattice Boltzmann Method) against a canonical benchmark and assess it’s performance relative to FluTAS (Fluid Transport Accelerated Solver), a well-established open-source CFD code.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Pulse control of superconducting cavity-based qudits with a Fock-state basis

Fock-basis-encoding qudits allow quantum gates to operate on multiple qudit levels simultaneously. This capability is advantageous for applications involving complex local gate operations, such as the digital quantum simulation of non-Abelian gauge theories. However, compiling unitary operations to native qudit gates remains a challenging task, often requiring substantial computational resources. In this work, we theoretically investigate the direct pulse control of a superconducting radio-frequency cavity coupled to an ancilla transmon for gate synthesis. We will discuss the improvements and limitations applicable to high Fock states. This work paves the way toward more efficient and robust qudit-gate synthesis.

Li, Andy C.Y. [Fermilab] (ORCID:0000000345423739)↗

DOE OSTI2026

Pulse control of superconducting cavity-based qudits with a Fock-state basis

Li, Andy C.Y. [Fermilab] (ORCID:0000000345423739)↗

DOE OSTI2022

Can machine learning accelerate process understanding and decision‐relevant predictions of river water quality?

Abstract The global decline of water quality in rivers and streams has resulted in a pressing need to design new watershed management strategies. Water quality can be affected by multiple stressors including population growth, land use change, global warming, and extreme events, with repercussions on human and ecosystem health. A scientific understanding of factors affecting riverine water quality and predictions at local to regional scales, and at sub‐daily to decadal timescales are needed for optimal management of watersheds and river basins. Here, we discuss how machine learning (ML) can enable development of more accurate, computationally tractable, and scalable models for analysis and predictions of river water quality. We review relevant state‐of‐the art applications of ML for water quality models and discuss opportunities to improve the use of ML with emerging computational and mathematical methods for model selection, hyperparameter optimization, incorporating process knowledge into ML models, improving explainablity, uncertainty quantification, and model‐data integration. We then present considerations for using ML to address water quality problems given their scale and complexity, available data and computational resources, and stakeholder needs. When combined with decades of process understanding, interdisciplinary advances in knowledge‐guided ML, information theory, data integration, and analytics can help address fundamental science questions and enable decision‐relevant predictions of riverine water quality.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Machine learning magnetism classifiers from atomic coordinates

The determination of magnetic structure poses a long-standing challenge in condensed matter physics and materials science. Experimental techniques such as neutron diffraction are resource-limited and require complex structure refinement protocols, while computational approaches such as first-principles density functional theory (DFT) need additional semi-empirical correction, and reliable prediction is still largely limited to collinear magnetism. Here, we present a machine learning model that aims to classify the magnetic structure by inputting atomic coordinates containing transition metal and rare earth elements. By building a Euclidean equivariant neural network that preserves the crystallographic symmetry, the magnetic structure (ferromagnetic, antiferromagnetic, and nonmagnetic) and magnetic propagation vector (zero or non-zero) can be predicted with an average accuracy of 77.8% and 73.6%. In particular, a 91% accuracy is reached when predicting no magnetic ordering even if the structure contains magneticelement(s). Ourworkrepresents onestepforwardtosolvingthegrand challenge of full magnetic structure determination.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗