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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package

Abstract We present a new implementation of real‐time time‐dependent density functional theory (RT‐TDDFT) for calculating excited‐state dynamics of periodic systems in the open‐source Python‐based PySCF software package. Our implementation uses Gaussian basis functions in a velocity gauge formalism and can be applied to periodic surfaces, condensed‐phase, and molecular systems. As representative benchmark applications, we present optical absorption calculations of various molecular and bulk systems and a real‐time simulation of field‐induced dynamics of a (ZnO) 4 molecular cluster on a periodic graphene sheet. We present representative calculations on optical response of solids to infinitesimal external fields as well as real‐time charge‐transfer dynamics induced by strong pulsed laser fields. Due to the widespread use of the Python language, our RT‐TDDFT implementation can be easily modified and provides a new capability in the PySCF code for real‐time excited‐state calculations of chemical and material systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A Bulk Superconducting Magnetic System for the CLAS12 Target at Jefferson Lab

A feasibility study of a bulk magnetic system for the target of an experiment to measure the transverse spin effects in semi-inclusive deep inelastic scattering (SIDIS) at 11 GeV with a transversely polarized target using the CLAS12 detector is presented. An experiment has been approved with the highest priority rating to study spin azimuthal asymmetries in SIDIS using 11-GeV polarized electron beams from the upgraded CEBAF facility and the CLAS12 detector equipped with a transversely polarized target. The transverse target in CLAS12 requires the shielding of a volume inside the longitudinal field of the main solenoid. In the shielded region, a transverse target magnet can operate; for the proposed magnetic configuration, the main solenoid maximum magnetic induction is 2 T. A bulk MgB 2 cylinder cooled in liquid helium is proposed both to shield the longitudinal field of the main solenoid and to provide a transverse field induction up to 1.2 T for the hydrogen deuteride ice (HD-ice) target. The installation and magnetization procedure will be described. The magnetization procedure has to be compatible with the polarization and installation procedure of the HD-ice target. The design of a test bench to measure the transverse magnetization of a MgB2 bulk cylinder cooled by a coldhead is presented together with the scheduled measurements.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Residential PV-Energy Storage Testing Collaboration with SunPower: Cooperative Research and Development Final Report, CRADA Number CRD-14-569

Residential scale energy storage devices have shown great promise to add value and improve the ability to integrate distributed and variable generation into the distribution grid. Battery energy storage systems combined with PV and advanced inverters can provide many services. These include extended backup power in case of grid failure, reductions in feeder and system level peak load, system level net load ramp reduction, grid management services both locally (e.g., voltage management) and bulk system (e.g., reserves) level, and improved grid reliability through grid voltage and frequency support. Even though the cost of the energy storage systems are decreasing, one of the main challenges related to the widespread deployment of energy storage, as found by the U.S. Department of Energy (DOE), is utility acceptance of storage technologies. Various interconnection challenges exist when connecting distributed PV-energy storage into the electrical distribution grid in terms of safety, reliability and stability of the electric power systems. Some of the urgent challenges, as seen by the manufacturers and installers are: safety of the battery cells and the packs, performance of the power conversion systems, effect of bidirectional power flow on existing utility equipment and qualification of solutions such as volt-ampere reactive (VAR) support and frequency regulation. Under this project, National Renewable Energy Laboratory (NREL) researchers will work with SunPower to address these challenges by research, testing and analysis at Energy System Integration Facility (ESIF) and energy storage testing laboratory at NREL. NREL's unique power hardware-in-the-loop (PHIL) capability will be utilized to evaluate system-level issues such as reverse power flow and VAR support (if available) for these PV-energy storage systems. Through the analysis of test results, the proposed project will demonstrate use of ESIF capabilities in a way that advances both the DOE and SunPower's goals of moving clean, renewable energy technologies onto the electrical grid.

14 SOLAR ENERGY↗
DOE OSTI2015

Phases, phase equilibria, and phase rules in low-dimensional systems

We present a unified approach to thermodynamic description of one, two, and three dimensional phases and phase transformations among them. The approach is based on a rigorous definition of a phase applicable to thermodynamic systems of any dimensionality. Within this approach, the same thermodynamic formalism can be applied for the description of phase transformations in bulk systems, interfaces, and line defects separating interface phases. For both lines and interfaces, we rigorously derive an adsorption equation, the phase coexistence equations, and other thermodynamic relations expressed in terms of generalized line and interface excess quantities. As a generalization of the Gibbs phase rule for bulk phases, we derive phase rules for lines and interfaces and predict the maximum number of phases than may coexist in systems of the respective dimensionality.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Impact of Utility-Scale Distributed Wind on Transmission-Level System Operations

This report presents a new renewable integration study that aims to assess the potential for adding distributed wind to the current power system with minimal or no upgrades to the distribution or transmission electricity systems. It investigates the impacts of integrating large amounts of utility-scale distributed wind power on bulk system operations by performing a case study on the power system of the Independent System Operator-New England (ISO-NE).

17 WIND ENERGY↗
NASA NTRS1996

A Simple Inexpensive Bridgman-Stockbarger Crystal Growth System for Organic Materials

Direct observation of solid-liquid interface is important for the directional solidification to determine the desired interface shape by controlling the growth parameters. To grow good quality single crystals of novel organic nonlinear optical materials, a simple inexpensive Bridgman-Stockbarger (BS) crystal growth system has been designed and fabricated. Two immiscible liquids have been utilized to create two zones for this crystal growth system. Bulk single crystals of benzil derivative and n-salicylidene-aniline have been successfully grown in this system. The optimum lowering rate has been found to be 0.1 mm/h for the flat interface. Results on the crystal growth and other parameters of the grown crystals are presented.

Choi, J.↗
DOE OSTI2016

Magnetic properties of doped Mn-Ga alloys made by mechanical milling and heat treatment

Mn-Ga alloys have shown hard magnetic properties, even though these alloys contain no rare-earth metals. However, much work is needed before rare-earth magnets can be replaced. We have examined the magnetic properties of bulk alloys made with partial replacement of both the Mn and Ga elements in the Mn{sub 0.8}Ga{sub 0.2} system. Bulk samples of Mn-Ga-Bi, Mn-Ga-Al, Mn-Fe-Ga and Mn-(FeB)-Ga alloys were fabricated and studied using mechanically milling and heat treatments while altering the atomic percentage of the third element between 2.5 and 20 at%. The ternary alloy exhibits all hard magnetic properties at room temperature with large coercivity. Annealed Mn-Ga-X bulk composites exhibit high coercivities up to 16.6 kOe and remanence up to 9.8 emu/g, that is increased by 115% over the binary system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method

We validate the usage of the calculated, linear response Hubbard U for evaluating accurate electronic and chemical properties of bulk 3d transition metal oxides. We find calculated values of U lead to improved band gaps. For the evaluation of accurate reaction energies, we first identify and eliminate contributions to the reaction energies of bulk systems due only to changes in U and construct a thermodynamic cycle that references the total energies of unique U systems to a common point using a DFT + U(V ) method, which we recast from a recently introduced DFT + U(R) method for molecular systems. We then introduce a semi-empirical method based on weighted DFT/DFT + U cohesive energies to calculate bulk oxidation energies of transition metal oxides using density functional theory and linear response calculated U values. We validate this method by calculating 14 reactions energies involving V, Cr, Mn, Fe, and Co oxides. We find up to an 85% reduction of the mean average error (MAE) compared to energies calculated with the Perdew-Burke-Ernzerhof functional. When our method is compared with DFT + U with empirically derived U values and the HSE06 hybrid functional, we find up to 65% and 39% reductions in the MAE, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Water-anion hydrogen bonding dynamics: Ultrafast IR experiments and simulations

Many of water’s remarkable properties arise from its tendency to form an intricate and robust hydrogen bond network. Understanding the dynamics that govern this network is fundamental to elucidating the behavior of pure water and water in biological and physical systems. In ultrafast nonlinear infrared experiments, the accessible time scales are limited by water’s rapid vibrational relaxation (1.8 ps for dilute HOD in H 2 O), precluding interrogation of slow hydrogen bond evolution in non-bulk systems. Here in this paper, hydrogen bonding dynamics in bulk D 2 O were studied from the perspective of the much longer lived (36.2 ps) CN stretch mode of selenocyanate (SeCN-) using polarization selective pump-probe (PSPP) experiments, two-dimensional infrared (2D IR) vibrational echo spectroscopy, and molecular dynamics simulations. The simulations make use of the empirical frequency mapping approach, applied to SeCN - for the first time. The PSPP experiments and simulations show that the orientational correlation function decays via fast (2.0 ps) restricted angular diffusion (wobbling-in-a-cone) and complete orientational diffusive randomization (4.5 ps). Spectral diffusion, quantified in terms of the frequency-frequency correlation function, occurs on two time scales. The initial 0.6 ps time scale is attributed to small length and angle fluctuations of the hydrogen bonds between water and SeCN - . The second 1.4 ps measured time scale, identical to that for HOD in bulk D 2 O, reports on the collective reorganization of the water hydrogen bond network around the anion. Lastly, the experiments and simulations provide details of the anion-water hydrogen bonding and demonstrate that SeCN- is a reliable vibrational probe of the ultrafast spectroscopy of water.

14 SOLAR ENERGY↗
DOE OSTI2017

Unleashing the Power of Wide-Area Data Analytics for Enhanced Grid Visibility

We report that the operation of modern electric transmission systems relies increasingly on the use of advanced sensing and synchronized-measurement technologies. These technologies collect and collate a wide variety of data from disperse locations to monitor the health of network, obtain fast and accurate diagnosis of systemic changes, and detect signs of anomalies and instabilities at an early stage. In view of the far-reaching blackout risk from potential damages to critical transmission grid assets (due to severe disturbances, physical attacks, and extreme weather events), stealthy activities that compromise the operation of wide-area sensing, communication, and control systems could cripple the entire cyber-physical smart-grid infrastructure. To this end, achieving robust event identification, ensuring bulk system observability, and developing actionable intelligence (by fostering data-driven decision making under imminent threat of complex, multifaceted attacks and disruptions) remain key challenges for sustaining a resilient power grid operation.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

The screening effects of the screened exchange hybrid functional in surface systems: A case study on the CO/Pt(111) problem

The screened exchange (sX) hybrid functional has been widely used in computational material science. Although it has widely been studied in bulk systems, less is known about its functional behavior in surface systems which are crucial to many technologies such as materials synthesis and nano-electronic devices. Assessing the screening dependent functional behaviors in the surface systems is therefore important for its application in such systems. In this work, we investigate the screening effects of the sX in CO adsorption on Pt(111) surface. The differences between the sX and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functionals, and the effects of screening parameters are studied. The screening has two effects: first, the HOMO-LUMO gap is screening dependent. This affects the site preference most significantly. In this work, atop adsorption of CO/Pt(111) is predicted by the hybrid functionals with screened exchange potential. The sX(1.44) gives the largest HOMO-LUMO gap for the isolated CO molecule. The adsorption energy difference between the atop and fcc site is also the largest by the sX(1.44) which is explained by the reduced metal d states to the CO 2π* state back-donation, with stronger effect for the fcc adsorption than for the atop adsorption; second, the adsorption energy is screening dependent. This can be seen by comparing the sX(2.38) and HSE06 which have different screening strengths. They show similar surface band structures for the CO adsorption but different adsorption energies, which is explained by the stronger CO 5σ state to the metal d states donation or the effectively screened Pauli repulsion. This work underlines the screening strength as a main difference between sX and HSE06, as well as an important hybrid functional parameter for surface calculation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Measured Potential Profile in a Quantum Anomalous Hall System Suggests Bulk-Dominated Current Flow

Ideally, quantum anomalous Hall systems should display zero longitudinal resistance. Yet in experimental quantum anomalous Hall systems elevated temperature can make the longitudinal resistance finite, indicating dissipative flow of electrons. Here, we show that the measured potentials at multiple locations within a device at elevated temperature are well-described by solution of Laplace's equation, assuming spatially-uniform conductivity, suggesting non-equilibrium current flows through the two-dimensional bulk. Extrapolation suggests that at even lower temperatures current may still flow primarily through the bulk rather than, as had been assumed, through edge modes. In conclusion, an argument for bulk current flow previously applied to quantum Hall systems supports this picture.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Generic solar photovoltaic system dynamic simulation model specification

This document is intended to serve as a specification for generic solar photovoltaic (PV) system positive-sequence dynamic models to be implemented by software developers and approved by the WECC MVWG for use in bulk system dynamic simulations in accordance with NERC MOD standards. Two specific dynamic models are included in the scope of this document. The first, a Central Station PV System model, is intended to capture the most important dynamic characteristics of large scale (> 10 MW) PV systems with a central Point of Interconnection (POI) at the transmission level. The second, a Distributed PV System model, is intended to represent an aggregation of smaller, distribution-connected systems that comprise a portion of a composite load that might be modeled at a transmission load bus.

14 SOLAR ENERGY↗
NASA NTRS1986

Low-gravity experiments in critical phenomena

Studies of anomalous thermodynamic, transport, and structural phenomena in multibody systems near critical points are reviewed. The nomenclature used to describe critical points is explained; theoretical predictions of the thermodynamic properties of bulk systems are presented; and experimental tests of these predictions systems are discussed, considering equilibration and gravity effects in fluid systems and emphasizing the value of experiments conducted in a reduced-gravity environment. Several such experiments are described, and the available academic-research opportunities are briefly surveyed.

Moldover, Michael R.↗
DOE OSTI2026

Quantum-classical embedding via ghost Gutzwiller approximation for enhanced simulations of correlated electron systems

Simulating correlated materials on present-day quantum hardware remains challenging due to limited quantum resources. Quantum embedding methods offer a promising route by reducing computational complexity through the mapping of bulk systems onto effective impurity models, allowing more feasible simulations on pre- and early-fault-tolerant quantum devices. Here, this work develops a quantum-classical embedding framework based on the ghost Gutzwiller approximation to enable quantum-enhanced simulations of ground-state properties and spectral functions of correlated electron systems. Circuit complexity is analyzed using an adaptive variational quantum algorithm on a statevector simulator, applied to the infinite-dimensional Hubbard model with increasing ghost mode numbers from 3 to 5, resulting in circuit depths growing from 16 to 104. Noise effects are examined using a realistic error model, revealing significant impact on the spectral weight of the Hubbard bands. To mitigate these effects, the Iceberg quantum error detection code is employed, achieving up to 40% error reduction in simulations. Finally, the accuracy of the density matrix estimation and the derived spectral function is benchmarked on IBM and Quantinuum quantum hardware, featuring distinct qubit-connectivity and employing multiple levels of error mitigation techniques.

Chen, I-Chi [Ames Laboratory (AMES), Ames, IA (Uni↗
DOE OSTI2019

Vortices in low-density neutron matter and cold Fermi gases

Cold gas experiments can be tuned to achieve strongly-interacting regimes such as that of low-density neutron matter found in neutron-stars' crusts. We report T=0 diffusion Monte Carlo results (i) for the ground state of both spin-1/2 fermions with short-range interactions and low-density neutron matter in a cylindrical container, and (ii) properties of these systems with a vortex line excitation. We calculate the equation of state for cold atoms and low-density neutron matter in the bulk systems, and we contrast it to our results in the cylindrical container. We compute the vortex line excitation energy for different interaction strengths, and we find agreement between cold gases and neutron matter for very low densities. We also calculate density profiles, which allow us to determine the density depletion at the vortex core, which depends strongly on the short-ranged interaction in cold atomic gases, but it is of ≈25% for neutron matter in the density regimes studied in this work. Our results can be used to constrain neutron matter properties by using measurements from cold Fermi gases experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Formulation of Multicomponent Lattice Gas Model Cluster Expansions Parameterized on Ab Initio Data: An Introduction to the Ab Initio Mean-Field Augmented Lattice Gas Modeling Code

A formalism is presented for the construction of multicomponent lattice gas models parameterized with ab initio (typically density functional theory) data. The leave-multiple-out and the leave-one-out cross validation score are showcased, and practical algorithms are developed and implemented in a new code called the Ab initio Mean-field Augmented Lattice Gas Modeling (AMALGM) code. Here, the functionality of these algorithms is demonstrated with a fully worked out example using the O/Fe(100) system. AMALGM and the formalism on which it is based are envisioned as a surface-oriented lattice gas alternative to other cluster expansion codes that are typically geared toward bulk systems whose lateral interactions between components are parameterized using an Ising model. While the formalism is created within the context of surfaces, it is equally applicable to bulk materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Design and Evaluation of a Secure Virtual Power Plant.

For three years, Sandia National Laboratories, Georgia Institute of Technology, and University of Illinois at Urbana-Champaign investigated a smart grid vision in which renewable-centric Virtual Power Plants (VPPs) provided ancillary services with interoperable distributed energy resources (DER). This team researched, designed, built, and evaluated real-time VPP designs incorporating DER forecasting, stochastic optimization, controls, and cyber security to construct a system capable of delivering reliable ancillary services, which have been traditionally provided by large power plants or other dedicated equipment. VPPs have become possible through an evolving landscape of state and national interconnection standards, which now require DER to include grid-support functionality and communications capabilities. This makes it possible for third party aggregators to provide a range of critical grid services such as voltage regulation, frequency regulation, and contingency reserves to grid operators. This paradigm (a) enables renewable energy, demand response, and energy storage to participate in grid operations and provide grid services, (b) improves grid reliability by providing additional operating reserves for utilities, independent system operators (ISOs), and regional transmission organization (RTOs), and (c) removes renewable energy high-penetration barriers by providing services with photovoltaics and wind resources that traditionally were the jobs of thermal generators. Therefore, it is believed VPP deployment will have far-reaching positive consequences for grid operations and may provide a robust pathway to high penetrations of renewables on US power systems. In this report, we design VPPs to provide a range of grid-support services and demonstrate one VPP which simultaneously provides bulk-system energy and ancillary reserves.

24 POWER TRANSMISSION AND DISTRIBUTION↗