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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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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Downward quantum learning from element 118: Automated generation of Fermi–Löwdin orbitals for all atoms

A new algorithm based on a rigorous theorem and quantum data computationally mined from element 118 guarantees automated construction of initial Fermi–Löwdin-Orbital (FLO) starting points for all elements in the Periodic Table. It defines a means for constructing a small library of scalable FLOs for universal use in molecular and solid-state calculations. The method can be systematically improved for greater efficiency and for applications to excited states such as x-ray excitations and optically silent excitations. FLOs were introduced to recast the Perdew–Zunger self-interaction correction (PZSIC) into an explicit unitarily invariant form. The FLOs are generated from a set of N quasi-classical electron positions, referred to as Fermi-Orbital descriptors (FODs), and a set of N-orthonormal single-electron orbitals. FOD positions, when optimized, minimize the PZSIC total energy. However, creating sets of starting FODs that lead to a positive definite Fermi orbital overlap matrix has proven to be challenging for systems composed of open-shell atoms and ions. The proof herein guarantees the existence of a FLOSIC solution and further guarantees that if a solution for N electrons is found, it can be used to generate a minimum of N – 1 and a maximum of 2 N – 2 initial starting points for systems composed of a smaller number of electrons. As a result, applications to heavy and super-heavy atoms are presented. All starting solutions reported here were obtained from a solution for element 118, Oganesson.

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

Performance Demonstration of an Occupancy Sensor-enabled Integrated Solution for Commercial Buildings

Traditionally, a single-loop fixed-gain controller is applied to supply fan (SF) and cooling coil (CC) valve controls while a fixed-damper position control is applied to outdoor air (OA) damper control at air handling units (AHUs) in commercial buildings. With the increasing application of occupancy sensors, the information generated by occupancy sensors is applied to not only reduce the electricity loads from lighting and controllable plug loads, but also reset OA intake and minimum supply airflow setpoints. Meanwhile, these intermittent operation actions greatly elevate the dynamics of AHU systems, which may introduce unstable SF and CC valve operations and inaccurate OA flow control at AHUs and consequently degrade maximum energy efficiency gains. With virtual fan and valve flow meter technologies, two advanced controls, including cascade control and gain scheduling control, can be implemented on both the SF and CC valve, and an advanced control using a virtual OA flow meter can be implemented on OA damper integrated with occupancy sensors. The goal of this project is to demonstrate the savings, cost, and performance of an integrated solution that integrates the three advanced HVAC controls with occupancy sensors to allow accurate and stable AHU operations in real buildings. The project objectives are to: 1) develop and validate an advance SF control algorithm; 2) develop and validate an advanced CC valve control algorithm; 3) validate an algorithm to implement a virtual OA flow meter; and 4) demonstrate the savings, cost, and performance of the integrated solution in real buildings. The technical approaches are to: 1) select a test system at the University of Oklahoma; 2) develop and implement the algorithms of advanced SF and CC valve controls and validate the performance; 3) develop and implement the advanced OA control using a virtual OA flow meter and validate the performance; 4) demonstrate the savings, cost, and performance of the proposed integrated solution with and without three advanced HVAC controls; and 5) disseminate the project results through publications and presentations. For the SF control, both the gain scheduling and cascade controls can improve the fan energy performance by reducing the fan power during the transient period and the fan control performance at lower speeds by reducing fan speed variation. Moreover, the gain scheduling control provides a simple and low-cost solution and is recommended. The fan power savings can reach 30% in a transient period. For the CC valve control, the gain scheduling control can considerably reduce the supply air temperature oscillation range and frequency under both higher and lower load conditions and the control valve response is much more stable. As a result, the gain scheduling control is recommended. The projected pump energy consumption can be reduced by 68.5%. With the developed virtual OA flow meter, the OA can be accurately controlled at its setpoint, which is determined based on the actual number of occupants in the building provided by occupancy sensors. The RMSE of the proposed OA control is 15.9 L/s. The energy data shows that the fan power and CC cooling energy were significantly reduced. On the other hand, the energy savings majorly results from the occupancy sensors and the energy savings by the advanced HVAC controls is minimal because that the controllers in the test AHU were tuned with very slow response. An annual technical savings potential is estimated as 0.5 quads in the commercial sector.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

A method to generate heating and cooling schedules based on data from connected thermostats

Internet-connected thermostats are a promising new source of temperature and operational data in homes because they record inside temperatures, setpoints, and HVAC runtimes every five minutes. Over 20 million Internet-connected thermostats have already been installed in American homes. Data from about 20,000 connected thermostats were collected and organized by climate zone, number of occupants, floor area, and day type. A method was developed to create up to 40 representative temperature schedules which, together, can more accurately capture the diversity of heating and cooling behaviors. These results are suitable for input into schedules for building energy simulation models. This information enables more realistic simulations of American heating and cooling behavior, leading to more accurate estimates of energy consumption and savings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Dialing in Catalytic Sites on Metal Organic Framework Nodes: MIL-53(Al) and MIL-68(Al) Probed with Methanol Dehydration Catalysis

Many metal organic frameworks (MOFs) incorporate metal oxide clusters as nodes. Node sites where linkers are missing can be catalytic sites. We now show how to dial in the number and occupancy of such sites in MIL-53 and MIL-68, which incorporate aluminum-oxide-like nodes. Here, the methods involve modulators used in synthesis and postsynthesis reactions to control the modulator-derived groups on these sites. We illustrate the methods using formic acid as a modulator, giving formate ligands on the sites, and these can be removed to leave μ 2 -OH groups and open Lewis acid sites. Methanol dehydration was used as a catalytic reaction to probe these sites, with infrared spectra giving evidence of methoxide ligands as reaction intermediates. Control of node surface chemistry opens the door for placement of a variety of ligands on a wide range of metal oxide cluster nodes for dialing in reactivity and catalytic properties of a potentially immense class of structurally well-defined materials.

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

The many-body expansion for metals. I. The alkaline earth metals Be, Mg, and Ca

We examine the many-body expansion (MBE) for alkaline earth metal clusters, Be n , Mg n , Ca n ( n = 4, 5, 6), at the Møller–Plesset second order perturbation theory, coupled-cluster singles and doubles with perturbative triples, multi-reference perturbation theory, and multi-reference configuration interaction levels of theory. The magnitude of each term in the MBE is evaluated for several geometrical configurations. We find that the behavior of the MBE for these clusters depends strongly on the geometrical arrangement and, to a lesser extent, on the level of theory used. Another factor that affects the MBE is the in situ (ground or excited) electronic state of the individual atoms in the cluster. For most geometries, the three-body term is the largest, followed by a steady decrease in absolute energy for subsequent terms. Though these systems exhibit non-negligible multi-reference effects, there was little qualitative difference in the MBE when employing single vs multi-reference methods. Useful insights into the connectivity and stability of these clusters have been drawn from the respective potential energy surfaces and quasi-atomic orbitals for the various dimers, trimers, and tetramers. Through these analyses, we investigate the similarities and differences in the binding energies of different-sized clusters for these metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

N -representability violations in truncated equation-of-motion coupled-cluster methods

One-electron reduced density matrices (1RDMs) from equation-of-motion (EOM) coupled-cluster with single and double excitations (CCSD) calculations are analyzed to assess their N-representability (i.e., whether they are derivable from a physical N-electron state). We identify EOM-CCSD stationary states whose 1RDMs violate either ensemble-state N-representability conditions or pure-state conditions known as generalized Pauli constraints. As such, these 1RDMs do not correspond to any physical N-electron state. Unphysical states are also encountered in the course of time-dependent EOM-CC simulations; when an external field drives transitions between a pair of stationary states with pure-state N-representable 1RDMs, the 1RDM of the time-dependent state can violate ensemble-state conditions. Furthermore, these observations point to potential challenges in interpreting the results of time-dependent EOM-CCSD simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Linear-scaling quadruple excitations in local pair natural orbital coupled-cluster theory

Here, we present a fast, asymptotically linear-scaling implementation of the perturbative quadruples energy correction in coupled-cluster theory using local natural orbitals. Our work follows the domain-based local pair natural orbital (DLPNO) approach previously applied to lower levels of excitations in coupled-cluster theory. Our DLPNO-CCSDT(Q) algorithm uses converged doubles and triples amplitudes from a preceding DLPNO-CCSDT computation to compute the quadruples amplitude and energy in the quadruples natural orbital (QNO) basis. We demonstrate the compactness of the QNO space, showing that more than 95% of the (Q) correction can be recovered using relatively loose natural orbital cutoffs, compared to the tighter cutoffs used in pair and triples natural orbitals at lower levels of coupled-cluster theory. We also highlight the accuracy of our algorithm in the computation of relative energies, which yields deviations of sub-kJ mol −1 in relative energy compared to the canonical CCSDT(Q). Timings are conducted on a series of growing linear alkanes (up to 10 carbons and 608 basis functions) and water clusters (up to 49 water molecules and 2842 basis functions) to establish the asymptotic linear-scaling of our DLPNO-(Q) algorithm.

Auxiliary functions↗
DOE OSTI2024

Raman Sideband Cooling of Molecules in an Optical Tweezer Array to the 3D Motional Ground State

Ultracold polar molecules are promising for quantum information processing and searches for physics beyond the standard model. Laser cooling to ultracold temperatures is an established technique for trapped diatomic and triatomic molecules. Further cooling of the molecules to near the motional ground state is crucial for reducing various dephasings in quantum and precision applications. In this work, we demonstrate Raman sideband cooling (RSC) of CaF molecules in optical tweezers to near their motional ground state, with average motional occupation quantum numbers of n ¯ x = 0.16 ( 12 ) , n ¯ y = 0.17 ( 17 ) (radial directions), and n ¯ z = 0.22 ( 16 ) (axial direction), and a 3-D motional-ground-state probability of 54 ± 18 % of the molecules that survive the RSC. This process paves the way to increase molecular coherence times in optical tweezers for robust quantum computation and simulation applications. Published by the American Physical Society 2024

Physics↗
DOE OSTI2023

Demographic Information Incorporated Household Energy Consumption Analysis

The high energy consumption from residential buildings provides them large potential to participate in demand response programs. To design appropriate demand response programs for residential buildings, it is important for electric utilities to know the energy consumption characteristics for different types of households so that utilities can send requests to the groups with a higher possibility to successfully respond. In this paper, we develop a load model to generate synthetic load profiles for different types of households incorporating demographical information including Current Population Survey data set and American Time Use Survey data set. The details of each data set and the details of the load models are presented. The synthetic household load profiles are generated by the load model and clustered into different groups based on state, age, number of occupants, income level, and city of the household. The average energy consumption characteristics for different groups of households are analyzed and compared, which will help electric utilities issue demand response signals to appropriate households.

building loads↗
DOE OSTI2026

2002 Treasure Valley Transportation Survey

The 2002 Treasure Valley Transportation Survey was conducted in Ada and Canyon counties in southwest Idaho, under contract with the Community Planning Association of Southwest Idaho. The full study was conducted during September 2002 and October 2002 and entailed the collection of activity and travel information for all household members, regardless of age, during an assigned 24-hour period (Tuesday, Wednesday, or Thursday). In addition to providing basic demographic information about each household and its members, the survey documented specific travel characteristics and trips made, including the number of occupants, trip purpose, time of day, and questions specific to mode use. Travel days for the survey were spread across the pilot study (August 8, 2002) and the full study (September 3, 2002-October 31, 2002). In total, 3,488 households were recruited to participate in the study. Of these, 2,582 completed travel diaries (fully completed and passed edit check procedures), and the information was retrieved from all household members.

1Hz data↗
DOE OSTI2023

Demographic Information Incorporated Household Energy Consumption Analysis: Preprint

The high energy consumption from residential buildings provides them large potential to participate in demand response programs. To design appropriate demand response programs for residential buildings, it is important for electric utilities to know the energy consumption characteristics for different types of households so that utilities can send requests to the groups with a higher possibility to successfully respond. In this paper, we develop a load model to generate synthetic load profiles for different types of households incorporating demographical information including Current Population Survey data set and American Time Use Survey data set. The details of each data set and the details of the load models are presented. The synthetic household load profiles are generated by the load model and clustered into different groups based on state, age, number of occupants, income level, and city of the household. The average energy consumption characteristics for different groups of households are analyzed and compared, which will help electric utilities issue demand response signals to appropriate households.

building loads↗
DOE OSTI2023

Demographic Information Incorporated Household Energy Consumption Analysis

The high energy consumption from residential buildings provides them large potential to participate in demand response programs. To design appropriate demand response programs for residential buildings, it is important for electric utilities to know the energy consumption characteristics for different types of households so that utilities can send requests to the groups with a higher possibility to successfully respond. In this paper, we develop a load model to generate synthetic load profiles for different types of households incorporating demographical information including Current Population Survey data set and American Time Use Survey data set. The details of each data set and the details of the load models are presented. The synthetic household load profiles are generated by the load model and clustered into different groups based on state, age, number of occupants, income level, and city of the household. The average energy consumption characteristics for different groups of households are analyzed and compared, which will help electric utilities issue demand response signals to appropriate households.

building loads↗
NASA NTRS1991

Smoothed perturbation analysis algorithms for estimating the derivatives of occupancy-related functions in serial queueing networks

The authors present smoothed perturbation analysis (SPA) estimators for the derivative of a number of occupancy-related functions in serial queuing networks with finite buffer spaces. The functions are the average number of customers at a network as seen by an arrival, the probability that a customer is blocked at a particular queue, and the probability that a customer leaves a queue empty. In all three cases, the variable is a parameter of the distribution of service times at one of the queues. The derivative estimators considered are very simple and flexible, and they easily lend themselves to analysis of unbiasedness. Unlike most of the established SPA estimators, the present ones are not based on the computation of hazard rates.

Wardi, Y.↗
DOE OSTI2023

Indoor Occupancy Sensing via Networked Nodes (2012–2022): A Review

In the past decade, different sensing mechanisms and algorithms have been developed to detect or estimate indoor occupancy. One of the most recent advancements is using networked sensor nodes to create a more comprehensive occupancy detection system where multiple sensors can identify human presence within more expansive areas while delivering enhanced accuracy compared to a system that relies on stand-alone sensor nodes. The present work reviews the studies from 2012 to 2022 that use networked sensor nodes to detect indoor occupancy, focusing on PIR-based sensors. Methods are compared based on pivotal ADPs that play a significant role in selecting an occupancy detection system for applications such as Health and Safety or occupant comfort. These parameters include accuracy, information requirement, maximum sensor failure and minimum observation rate, and feasible detection area. We briefly describe the overview of occupancy detection criteria used by each study and introduce a metric called “sensor node deployment density” through our analysis. This metric captures the strength of network-level data filtering and fusion algorithms found in the literature. It is hinged on the fact that a robust occupancy estimation algorithm requires a minimal number of nodes to estimate occupancy. This review only focuses on the occupancy estimation models for networked sensor nodes. It thus provides a standardized insight into networked nodes’ occupancy sensing pipelines, which employ data fusion strategies, network-level machine learning algorithms, and occupancy estimation algorithms. This review thus helps determine the suitability of the reviewed methods to a standard set of application areas by analyzing their gaps.

Emad-Ud-Din, Muhammad (ORCID:0000000279515538)↗
NASA NTRSDate not supplied

Passenger Aggregation Network with Very Efficient Listing (PANVEL) Ridesharing Model for Urban Air Mobility

This paper introduces a ridesharing model useful for examining the role of ridesharing in advancing Urban Air Mobility (UAM) operations. Although the success of UAM will likely require a host of new technologies in aircraft design, airspace management, autonomy, and more, operational innovations like ridesharing may also be key, especially to lower operating costs and attract a broader market. The ridesharing algorithm introduced, termed the Passenger Aggregation Network with Very Efficient Listing (PANVEL) model, estimates trip numbers and passenger occupancy aboard particular aircraft within a UAM network in a metropolitan area. This algorithm is applied within a transportation computational framework to determine the impact of ridesharing on mode choice, passenger travel patterns, and transportation costs. The algorithm aggregates passengers traveling between identical origin-destination pairs, factoring in individual-specific metrics, such as value of time and alternative mode options, to generate high load factors on UAM aircraft. The computational framework simulates passenger mode-choice selections using an effective-cost approach to determine the number of ridesharing UAM-preferred trips, and results with ridesharing are representative of a rough upper bound on UAM ridership potential for a given metro area. A case study in the Cleveland metro area is presented to demonstrate the algorithm and assess ridesharing potential.

advanced air mobility↗
NASA NTRSDate not supplied

Passenger Aggregation Network with Very Efficient Listing (PANVEL) Ridesharing Model for Urban Air Mobility

This presentation introduces a ridesharing model useful for examining the role of ridesharing in advancing Urban Air Mobility (UAM) operations. Although the success of UAM will likely require a host of new technologies in aircraft design, airspace management, autonomy, and more, operational innovations like ridesharing may also be key, especially to lower operating costs and attract a broader market. The ridesharing algorithm introduced, termed the Passenger Aggregation Network with Very Efficient Listing (PANVEL) model, estimates trip numbers and passenger occupancy aboard particular aircraft within a UAM network in a metropolitan area. This algorithm is applied within a transportation computational framework to determine the impact of ridesharing on mode choice, passenger travel patterns, and transportation costs. The algorithm aggregates passengers traveling between identical origin-destination pairs, factoring in individual-specific metrics, such as value of time and alternative mode options, to generate high load factors on UAM aircraft. The computational framework simulates passenger mode-choice selections using an effective-cost approach to determine the number of ridesharing UAM-preferred trips, and results with ridesharing are representative of a rough upper bound on UAM ridership potential for a given metro area. A case study in the Cleveland metro area is presented to demonstrate the algorithm and assess ridesharing potential.

advanced air mobility↗
DOE OSTI2022

Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin‐flip DFT and Heisenberg effective Hamiltonians

Abstract Low‐energy spectra of single‐molecule magnets (SMMs) are often described by Heisenberg Hamiltonians. Within this formalism, exchange interactions between magnetic centers determine the ground‐state multiplicity and energy separation between the ground and excited states. In this contribution, we extract exchange coupling constants ( J ) for a set of iron (III) binuclear and tetranuclear complexes from all‐electron calculations using non‐collinear spin‐flip time‐dependent density functional theory (NC‐SF‐TDDFT). For 12 binuclear complexes with J ‐values ranging from −6 to −132 cm −1 , our benchmark calculations using the short‐range hybrid ω PBEh functional and 6‐31G(d,p) basis set agree well with the experimentally derived values (mean absolute error of 4.7 cm −1 ). For the tetranuclear SMMs, the computed J constants are within 6 cm −1 from the experimentally derived values. We explore the range of applicability of the Heisenberg model by analyzing bonding patterns in these Fe(III) complexes using natural orbitals (NO), their occupations, and the number of effectively unpaired electrons. The results illustrate the efficiency of the spin‐flip protocol for computing the exchange couplings and the utility of the NO analysis in assessing the validity of effective spin Hamiltonians.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗