Search NASA⌕ Search

SEARCH · Search NASA

Results for “Potentials”

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.

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

At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Nationwide HVAC Energy-Saving Potential Quantification for Office Buildings with Occupant-Centric Controls in Various Climates

The occupant-centric control (OCC) is receiving an increasing attention due to its ability to reduce building heating ventilation and air-conditioning (HVAC) system energy consumptions while not affecting the occupant thermal comfort. This paper aims to investigate and quantify the nationwide energy-saving potential of implementing the occupant-centric HVAC controls in typical office buildings using a whole building simulation software EnergyPlus. First, the medium office and large office from the Department of Energy (DOE) Commercial Prototype Building Models (CBPM) were enhanced to have detailed layouts and dynamic occupancy schedules. Then, a comprehensive simulation plan was created by incorporating the multiple zone-level and system-level occupant-centric building HVAC controls recommended by the updated ASHRAE Standard 90.1 – 2019 and ASHRAE Guideline 36 – 2018. Three control scenarios with different occupancy sensing methods were identified in this simulation plan. A nation-wide parametric analysis which includes two building types, three occupancy sensing scenarios, two building code versions, and 16 U.S. climate zones was carried out. The simulation results of the key control variables and HVAC energy consumption suggest that generally, both the occupancy presence sensor and occupant counting sensor could achieve energy savings for the office buildings in majority of the scenarios. However, compared with the occupancy presence sensor, which could support both the temperature setpoint reset and operational breathing zone airflow rate reset for the unoccupied zones, the occupant counting sensor only brings a marginal benefit. Besides, a higher HVAC energy-saving ratio could be achieved in the heating-dominated zone, since the energy reduction brought with the minimum outdoor airflow rate reset is stronger in the heating mode.

Pang, Zhihong↗
DOE OSTI2024

Bridging the Energy Future: The Role and Potential of Hydrogen Co-Firing with Natural Gas

In the transition toward sustainable energy systems, the co-firing of hydrogen (H2) with natural gas emerges as a critical technology for cleaner power generation. This study examines its benefits, including emissions reduction, enhanced efficiency, and compatibility with existing infrastructure. Concurrently, it addresses the inherent challenges, such as combustion dynamics, necessary infrastructure modifications, and economic considerations. Incorporating global case studies, the review explores recent advancements in hydrogen production and co-firing, evaluating their practicality and operational efficiency. It also provides a critical examination of the economic implications and societal acceptance, which are crucial for the adoption of hydrogen technologies. Moreover, the review investigates the synergy between hydrogen and renewable energy technologies, assessing potential impacts on energy policy and regulation. Ultimately, this comprehensive analysis underscores the essential role of hydrogen co-firing in the energy sector and advocates for a comprehensive strategy that synergizes technological progress, economic viability, regulatory support, and public engagement to promote a resilient and sustainable energy future.

hydrogen co-firing↗
DOE OSTI2022

Structures of Vanadium-Containing Silicate and Borosilicate Glasses: Vanadium Potential Development and MD Simulations

Vanadium-containing multi-component glasses have been found with widely interests in various applications. However, the complex compositions, thus structures, lead to the challenges in experiments to understand the structural origin of the property change of these glasses. In this work, we developed compatible vanadium-related parameters for a widely used pair wise potential set to enable the simulations of the vanadium-containing multi-component glasses. Various crystal structures and glass compositions (with vanadium in different oxidation states) have been tested using the newly developed parameters, and structural information of cell parameters, pair distribution function, estimated bond distance, and coordination number have been obtained. The results are in good agreement with available experimental data, which indicates the new vanadium parameters can be used to simulate the vanadium-containing multi-component glasses and thus help study those applications with wide interests.

Deng, Lu↗
DOE OSTI2021

Potential Skyrmion Host Fe(IO3)3: Connecting Stereoactive Lone-Pair Electron Effects to the Dzyaloshinskii-Moriya Interaction

Magnetic skyrmions, which are topologically distinct magnetic spin textures, are gaining increased attention for their unique physical properties and potential applications in spintronic devices. Here we present a design strategy for skyrmion host candidates based on combinations of magnetic spin, asymmetric building units having stereoactive lone-pair electrons, and polar lattice symmetry. To demonstrate the viability of the proposed rational design principles, we successfully synthesized a Fe(IO 3 ) 3 polycrystalline sample and single crystals by using a new simplified low-temperature pathway, which is experimentally feasible for extending materials growth of transition metal iodates. Single crystal X-ray and powder synchrotron X-ray diffraction measurements demonstrated that Fe(IO 3 ) 3 crystallizes in the polar chiral hexagonal lattice with space group P63. The combined structural features of the macroscopic electric polarization along the c-axis stemming from the coalignment of the stereoactive lone-pairs of the IO 3 – trigonal pyramid and the magnetic Fe 3+ cation residing on the 3-fold rotation axis were selected to promote asymmetric exchange coupling. We find evidence of a predicted skyrmion phase at 14 K ≤ T ≤ 16 K and 2.5 T ≤ μ 0 H ≤ 3.2 T driven by a Dzyaloshinskii–Moriya (DM) interaction, a conclusion supported by the appreciable DM exchange and the zero-field spiral antiferromagnetic ground state of Fe(IO 3 ) 3 deduced from neutron diffraction experiments. The associated magnetic modulation wavelength of the putative skyrmions is expected to be short ~18 nm, comparable to the period of the DM-driven incommensurate order. This work links stereoactive lone-pair electron effects to enhanced DM interaction, demonstrating a new approach for chemical guidelines in the search for skyrmionic states of matter.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Molecular Simulation of Lithium Carbonate Reactive Vapor–Liquid Equilibria Using a Deep Potential Model

We developed a first-principles machine learning model for the reactive vapor–liquid phase behavior of molten Li 2 CO 3 . The model was trained on ab initio electronic density functional theory data using the Deep Potential (DP) methodology, and its accuracy was evaluated by comparing model predictions of density and viscosity to experimental measurements. Direct coexistence simulations with the DP model over time scales of tens of nanoseconds were used to observe equilibrium dissociation of Li 2 CO 3 into CO 2 residing primarily in the vapor phase and Li 2 O which remains dissolved in the liquid. The simulations covered a range of temperatures, overall system sizes, and vapor-to-liquid volume ratios. Results were analyzed in terms of the observed chemical composition of the liquid and vapor phases, product structure, and CO 2 partial pressures. In addition, we calculated equilibrium constants for the dissociation reaction by assuming ideal-solution behavior for the liquid. As expected on the basis of thermodynamic arguments and prior experiments for this system, the observed partial pressure of CO 2 in the gas phase depends on both the temperature and the ratio of vapor to liquid volumes, while the calculated equilibrium constants only depend on temperature. DP model predictions for the equilibrium constant of the reaction are generally consistent with the available experimental measurements. Furthermore, the present study establishes the validity of the DP methodology for the description of reactive, multiphase equilibria from first principles, with possible applications to many other systems of scientific and technological interest even in the absence of relevant experimental measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Confirmation of the PPLB Derivative Discontinuity: Exact Chemical Potential at Finite Temperatures of a Model System

The landmark 1982 paper of Perdew, Parr, Levy, and Balduz (often called PPLB) laid the foundation for our modern understanding of the role of the derivative discontinuity in density functional theory, which drives much development to account for its effects. A simple model for the chemical potential at vanishing temperature played a crucial role in their argument. We investigate the validity of this model in the simplest non-trivial system to which it can be applied and which can be easily solved exactly, the Hubbard dimer. We find exact agreement in the crucial zero-temperature limit, and show the model remains accurate for a significant range of temperatures. We identify how this range depends on the strength of correlations. We extend the model to approximate free energies accounting for the derivative discontinuity, a feature missing in standard semilocal approximations. Here, we provide a correction to this approximation to yield even more accurate free energies. We discuss the relevance of these results for warm dense matter.

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

Understanding Strain and Failure of a Knot in Polyethylene Using Molecular Dynamics with Machine-Learned Potentials

A neural network potential (NNP) has been developed by fitting to ab initio electronic structure data on hydrocarbons and is used to study failure of linear and knotted polyethylene (PE) chains. A linear PE chain must be highly strained before breaking as the stress is equally distributed across the chain. In contrast, the stress in a PE chain with a 31 or overhand knot, accumulates at the knot’s entrance/exit. We find the strain energy is greatest when the bond length and angle are strained simultaneously, and that the knot weakens the chain by increasing the variance of the C–C–C angle, thereby allowing rupture at lower bond strains. Here, we extend our analysis to both 51 and 52 knots and find that both break at the entrance/exit of a loop. Notably, molecular scale PE knots exhibit many of the same characteristics as knots in a macroscopic rope, with stick–slip phenomena upon tightening and similar points of failure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Potential Foldamers Based on an ortho- Terphenyl Amino Acid

We describe the synthesis and characterization of a new class of oligomers built from a terphenyl-based amino acid. Here, these oligomeric amides are of interest because the adoption of specific conformations could potentially be driven by the coordinated formation of inter-residue hydrogen bonds and aromatic interactions. Although high-resolution structural data have proven inaccessible, circular dichroism and nuclear magnetic resonance studies suggest that the new oligomers fold concomitantly with discrete self-association in chloroform. Molecular simulations find no sign of folding as a monomer, and in fact suggest that hydrogen bond patterning is anti-cooperative, inhibiting longer helices.

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

Machine learning potential assisted exploration of complex defect potential energy surfaces

Abstract Atomic-scale defects generated in materials under both equilibrium and irradiation conditions can significantly impact their physical and mechanical properties. Unraveling the energetically most favorable ground-state configurations of these defects is an important step towards the fundamental understanding of their influence on the performance of materials ranging from photovoltaics to advanced nuclear fuels. Here, using fluorite-structured thorium dioxide (ThO 2 ) as an exemplar, we demonstrate how density functional theory and machine learning interatomic potential can be synergistically combined into a powerful tool that enables exhaustive exploration of the large configuration spaces of small point defect clusters. Our study leads to several unexpected discoveries, including defect polymorphism and ground-state structures that defy our physical intuitions. Possible physical origins of these unexpected findings are elucidated using a local cluster expansion model developed in this work.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Miscellaneous Electric Loads: Characterization and Energy Savings Potential

Over time, miscellaneous electric loads (MELs) are expected to increase both in magnitude and share of residential and commercial building energy consumption. This trend is most apparent in North America, but it is also occurring in Japan and Europe. However, the contribution of MELs to building energy use is not currently well understood, both because the products in this category are transforming rapidly and the definition and classification of MELs is ambiguous. This study estimated the national energy consumption of 36 MELs using best-available data and found them to comprise 12% of delivered electricity to the U.S. residential and commercial building sectors. If 26 of these MELs were replaced with the most energy-efficient product models available on the market, their energy consumption could be halved to 6% of delivered electricity. National energy models will better account for building energy consumption by incorporating the MELs data collected and analyzed for this study, leading to improved policy decisions.

Miscellaneous electric loads, Plug loads, Taxonomy↗
DOE OSTI2021

On the Equilibrium Electrostatic Potential and Light-Induced Charge Redistribution in Halide Perovskite Structures

Lead halide perovskites are semiconductor materials which are employed as nonintentionally doped absorbers inserted between two selective carrier transport layers (SCTL), realizing a p-i-n or n-i-p heterojunction. In our study, we have developed and investigated a lateral device, based on methylammonium lead iodide (MAPbI3) in which the p-i-n heterojunction develops in the horizontal direction. Our research suggests that the effective doping level in the MAPbI3 film should be very low, below 1012 cm-3. Along the vertical direction, this doping level is not enough to screen the electric field of the buried heterojunction with the SCTL. The perovskite work function is therefore affected by the work function of the SCTL underneath. From drift-diffusion simulations, we show that intrinsic perovskite-SCTL structures develop mV range surface photovoltages (SPVs) under continuous illumination. However, perovskite-SCTL structures can develop SPVs of hundreds of mV, as confirmed by our measurements. We therefore analyzed the compatibility between low doping and low defect densities in the perovskite layer and such high SPV values using numerical modeling. It is shown that these high SPV values could originate from electronic processes due to large band offsets in the buried perovskite-SCTL heterojunctions, or at the SCTL-transparent conductive oxide (TCO) buried heterojunction. However, such electronic processes can hardly explain the long SPV persistence after switching off the illumination.

defects↗