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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Site-Projected Thermal Conductivity: Application to Defects, Interfaces, and Homogeneously Disordered Materials

With the rapid advance of high-performance computing and electronic technologies, understanding thermal conductivity in materials has become increasingly important. This study presents a novel method: the site-projected thermal conductivity that quantitatively estimates the local (atomic) contribution to heat transport, leveraging the Green–Kubo thermal transport equations. The effectiveness of this approach on disordered and amorphous graphene, amorphous silicon, and grain boundaries in silicon–germanium alloys is demonstrated. Amorphous graphene reveals a percolation behavior for thermal transport. The results highlight the potential of the method to provide new insights into the thermal behavior of materials, offering a promising avenue for materials design and performance optimization.

36 MATERIALS SCIENCE↗
DOE OSTI2021

First Principles Predictions of SnO2/CdTe and SnO2/CdCl2/CdTe Interface Structures

Interfaces become increasingly the limiting factor of solar cell efficiency, raising the interest in computational models. However, explicit atomic structure models from microscopy are rare, and hypothetical assumptions about the atomic structure become ambiguous for incoherent or highly lattice mismatched interfaces. Adopting a bulk crystal structure prediction algorithm to interfacial systems enables explicit structure models for the bare and CdCl 2 treated SnO 2 /CdTe interface.

CdTe↗
DOE OSTI2016

Frequency-encoded photonic qubits for scalable quantum information processing

Among the objectives for large-scale quantum computation is the quantum interconnect: a device that uses photons to interface qubits that otherwise could not interact. However, the current approaches require photons indistinguishable in frequency—a major challenge for systems experiencing different local environments or of different physical compositions altogether. Here, we develop an entirely new platform that actually exploits such frequency mismatch for processing quantum information. Labeled “spectral linear optical quantum computation” (spectral LOQC), our protocol offers favorable linear scaling of optical resources and enjoys an unprecedented degree of parallelism, as an arbitrary Ν-qubit quantum gate may be performed in parallel on multiple Ν-qubit sets in the same linear optical device. Here, not only does spectral LOQC offer new potential for optical interconnects, but it also brings the ubiquitous technology of high-speed fiber optics to bear on photonic quantum information, making wavelength-configurable and robust optical quantum systems within reach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Experimental Setup and Learning-Based AI Model for Developing Accurate PV Inverter Models

The integration of power electronics-based interfaces presents challenges due to the absence of detailed models and the high computational complexity. Generic models used in system studies lack accuracy in capturing converter dynamics. This paper proposes a data-driven approach developed from experimental setup data. This approach enhances accuracy in photovoltaic inverter modeling. We used two types of PV inverters in the experiment. The recorded experimental data undergo processing through a machine learning model. Results from the model trained through machine learning is also presented.

artificial intelligence↗
DOE OSTI2024

High-Q cavity interface for color centers in thin film diamond

Quantum information technology offers the potential to realize unprecedented computational resources via secure channels distributing entanglement between quantum computers. Diamond, as a host to optically-accessible spin qubits, is a leading platform to realize quantum memory nodes needed to extend such quantum links. Photonic crystal (PhC) cavities enhance light-matter interaction and are essential for an efficient interface between spins and photons that are used to store and communicate quantum information respectively. Here, we demonstrate one- and two-dimensional PhC cavities fabricated in thin-film diamonds, featuring quality factors (Q) of 1.8 × 10 5 and 1.6 × 10 5 , respectively, the highest Qs for visible PhC cavities realized in any material. Importantly, our fabrication process is simple and high-yield, based on conventional planar fabrication techniques, in contrast to the previous with complex undercut processes. We also demonstrate fiber-coupled 1D PhC cavities with high photon extraction efficiency, and optical coupling between a single SiV center and such a cavity at 4 K achieving a Purcell factor of 18. The demonstrated photonic platform may fundamentally improve the performance and scalability of quantum nodes and expedite the development of related technologies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Synaptic Functionality and Neuromorphic Information Processing in Membrane Ion Channel Junctions

The human brain performs complex memory and computational tasks with high energy efficiency by regulating ion transport through membrane channels. These signaling mechanisms have been inspiring the development of nanofluidic memristors that emulate synaptic behavior. Here, in this study, we describe a membrane ion channel synapse (MICS), constructed from aqueous droplets linked by gramicidin A channels, that achieves neuromorphic functionality. MICS exhibits memristive ion transport with hysteretic current–voltage behavior arising from voltage-dependent channel formation and ion transport dynamics. MICS emulates a range of synaptic behaviors including associative learning. We further demonstrate its application in reservoir computing by performing handwritten digit classification and tic-tac-toe game and explore the system parameters that improve the computational performance. This droplet-based biomimetic synapse offers a potentially scalable and energy-efficient platform for next-generation neuromorphic computing systems.

Droplet interface bilayer↗
DOE OSTI2020

XACC: a system-level software infrastructure for heterogeneous quantum–classical computing

Quantum programming techniques and software have advanced significantly over the past five years, with a majority focusing on high-level language frameworks targeting remote REST library APIs. As quantum computing architectures advance and become more widely available, lower-level, system software infrastructures will be needed to enable tighter, co-processor programming and access models. In this work, we present XACC, a system-level software infrastructure for quantum–classical computing that promotes a service-oriented architecture to expose interfaces for core quantum programming, compilation, and execution tasks. Additionally, we detail XACC's interfaces, their interactions, and its implementation as a hardware-agnostic framework for both near-term and future quantum–classical architectures. We provide concrete examples demonstrating the utility of this framework with paradigmatic tasks. Our approach lays the foundation for the development of compilers, associated runtimes, and low-level system tools tightly integrating quantum and classical workflows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Characterizing the Geometry and Quantifying the Impact of Nanoscopic Electrocatalyst/Semiconductor Interfaces under Solar Water Splitting Conditions

The materials that are receiving the most attention in photoelectrochemical water splitting are metallic nanoparticle electrocatalysts (np-EC) attached to the surface of a semiconductor (SC) light absorber. In these multicomponent systems, the interface between the semiconductor and electrocatalysts critically affects performance. However, the np-EC/SC interface remains poorly understood as it is complex on atomic scales, dynamic under reaction conditions, and inaccessible to direct experimental probes. This contribution sheds light on how the electrocatalyst/semiconductor interface evolves under reaction conditions by investigating the behavior of nickel electrocatalysts (as nanoparticles and films) deposited on silicon semiconductors. Rigorous electrochemical experiments, interfacial atomistic characterization, and computational modeling are combined to demonstrate critical links between the atomistic features of the interface and the overall performance. It is shown that electrolyte-induced atomistic changes to the interface lead to (1) modulation of the charge carrier fluxes and a dramatic decrease in the electron/hole recombination rates and (2) a change in the barrier height of the interface. Additionally, the critical roles of nonidealities and electrocatalyst coverage due to interfacial geometry are explored. Each of these factors must be considered to optimize the design of metal/semiconductor interfaces which are broadly applicable to photoelectrocatalysis and photovoltaic research.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A Many-Body Perturbation Theory Approach to Energy Band Alignment at the Crystalline Tetracene–Silicon Interface

Hybrid inorganic–organic semiconductor (HIOS) interfaces are of interest for new photovoltaic devices operating above the Shockley–Queisser limit. Predicting energy band alignment at the interfaces is crucial for their design, but represents a challenging problem due to the large scales of the system, the energy precision required and a wide range of physical phenomena that occur at the interface. To tackle this problem, many-body perturbation theory in the non-self-consistent GW approximation, orbital relaxation corrections for organic semiconductors, and line-up potential method for inorganic semiconductors which allows for tractable and accurate computing of energy band alignment in crystalline van-der-Waals hybrid inorganic–organic semiconductor interfaces are used. In this work, crystalline tetracene physisorbed on the clean hydrogen-passivated 1 × 2 reconstructed (100) silicon surface is studied. Using this computational approach, it is found that the energy band alignment is determined by an interplay of the mutual dynamic dielectric screening of two materials and the formation of a dipole layer due to a weak hybridization of atomic/molecular orbitals at the interface. The significant role of the exchange-correlation effects in predicting band offsets for the hybrid inorganic–organic semiconductor interfaces is also emphasized.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

The Implementation of Framework for Improvement by Vertical Enhancement Into Energy Exascale Earth System Model

Abstract The low cloud bias in global climate models (GCMs) remains an unsolved problem. Coarse vertical resolution in GCMs has been suggested to be a significant cause of low cloud bias because planetary boundary layer parameterizations cannot resolve sharp temperature and moisture gradients often found at the top of subtropical stratocumulus layers. This work aims to ameliorate the low cloud problem by implementing a new computational method, the Framework for Improvement by Vertical Enhancement (FIVE), into the Energy Exascale Earth System Model (E3SM). Three physics schemes representing microphysics, radiation, and turbulence as well as vertical advection are interfaced to vertically enhanced physics (VEP), which allows for these processes to be computed on a higher vertical resolution grid compared to the rest of the E3SM model. We demonstrate the better representation of subtropical boundary layer clouds with FIVE while limiting additional computational cost from the increased number of levels. When the vertical resolution approaches the large eddy simulation‐like vertical resolution in VEP, the climatological low cloud amount shows a significant increase of more than 30% in the southeastern Pacific Ocean. Using FIVE to improve the representation of low‐level clouds does not come with any negative side effects associated with the simulation of mid‐ and high‐level cloud and precipitation, that can occur when running the full model at higher vertical resolution.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

TU-AB-BRC-06: Dose Calculation in Curved Space

Purpose: Microbeam Radiation Therapy is a preclinical method in radiation oncology that modulates radiation fields on a micrometre scale. Dose calculation is challenging due to arising dose gradients and therapeutically important dose ranges. Monte Carlo (MC) simulations, often used as gold standard, are computationally expensive and hence too slow for the optimisation of treatment parameters in future clinical applications. On the other hand, conventional kernel based dose calculation leads to inaccurate results close to material interfaces. The purpose of this work is to overcome these inaccuracies while keeping computation times low. Methods: A point kernel superposition algorithm is modified to account for tissue inhomogeneities. Instead of conventional ray tracing approaches, methods from differential geometry are applied and the space around the primary photon interaction is locally warped. The performance of this approach is compared to MC simulations and a simple convolution algorithm (CA) for two different phantoms and photon spectra. Results: While peak doses of all dose calculation methods agreed within less than 4% deviations, the proposed approach surpassed a simple convolution algorithm in accuracy by a factor of up to 3 in the scatter dose. In a treatment geometry similar to possible future clinical situations differences between Monte Carlo and the differential geometry algorithm were less than 3%. At the same time the calculation time did not exceed 15 minutes. Conclusion: With the developed method it was possible to improve the dose calculation based on the CA method with respect to accuracy especially at sharp tissue boundaries. While the calculation is more extensive than for the CA method and depends on field size, the typical calculation time for a 20×20 mm{sup 2} field on a 3.4 GHz and 8 GByte RAM processor remained below 15 minutes. Parallelisation and optimisation of the algorithm could lead to further significant calculation time reductions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

An axial temperature profile curvature criterion for the engineering of convex crystal growth interfaces in Bridgman systems

A unifying idea is presented for the engineering of convex melt-solid interface shapes in Bridgman crystal growth systems. Previous approaches to interface control are discussed with particular attention paid to the idea of a “booster” heater. Proceeding from the idea that a booster heater promotes a converging heat flux geometry and from the energy conservation equation, we show that a convex interface shape will naturally result when the interface is located in regions of the furnace where the axial thermal profile exhibits negative curvature, i.e., where d 2 T/dz 2 < 0. This criterion is effective in explaining prior literature results on interface control and promising for the evaluation of new furnace designs. Here we posit that the negative curvature criterion may be applicable to the characterization of growth systems via temperature measurements in an empty furnace, providing insight about the potential for achieving a convex interface shape, without growing a crystal or conducting simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2018

In‐memory integration of existing software components for parallel adaptive unstructured mesh workflows

Summary Reliable mesh‐based simulations are needed to solve complex engineering problems. Mesh adaptivity can increase reliability by reducing discretization errors but requires multiple software components to exchange information. Often, components exchange information by reading and writing a common file format. This file‐based approach becomes a problem on massively parallel computers where filesystem bandwidth is a critical performance bottleneck. Our approach using data streams and component interfaces avoids the filesystem bottleneck. In this paper, we present these techniques and their use for coupling mesh adaptivity to the PHASTA computational fluid dynamics solver, the Albany multi‐physics framework, and the Omega3P linear accelerator frequency analysis applications. Performance results are reported on up to 16,384 cores of an Intel Knights Landing‐based system.

Smith, Cameron W.↗
DOE OSTI2016

A Nonrelational Data Warehouse for the Analysis of Field and Laboratory Data From Multiple Heterogeneous Photovoltaic Test Sites

A nonrelational, distributed computing, data warehouse, and analytics environment (Energy-CRADLE) was developed for the analysis of field and laboratory data from multiple heterogeneous photovoltaic (PV) test sites. This data informatics and analytics infrastructure was designed to process diverse formats of PV performance data and climatic telemetry time-series data collected from a PV outdoor test network, i.e., the Solar Durability and Lifetime Extension global SunFarm network, as well as point-in-time laboratory spectral and image measurements of PV material samples. Using Hadoop/HBase for the distributed data warehouse, Energy-CRADLE does not have a predefined data table schema, which enables ingestion of data in diverse and changing formats. For easy data ingestion and data retrieval, Energy-CRADLE utilizes Hadoop streaming to enable Python MapReduce and provides a graphical user interface, i.e., py-CRADLE. By developing the Hadoop distributed computing platform and the HBase NoSQL database schema for solar energy, Energy-CRADLE exemplifies an integrated, scalable, secure, and user-friendly data informatics and analytics system for PV researchers. Furthermore, an example of Energy-CRADLE enabled scalable, data-driven, analytics is presented, where machine learning is used for anomaly detection across 2.2 million real-world current-voltage (I–V) curves of PV modules in three distinct Koppen–Geiger climatic zones.

14 SOLAR ENERGY↗
DOE OSTI2017

Systems and methods for rapid processing and storage of data

Systems and methods of building massively parallel computing systems using low power computing complexes in accordance with embodiments of the invention are disclosed. A massively parallel computing system in accordance with one embodiment of the invention includes at least one Solid State Blade configured to communicate via a high performance network fabric. In addition, each Solid State Blade includes a processor configured to communicate with a plurality of low power computing complexes interconnected by a router, and each low power computing complex includes at least one general processing core, an accelerator, an I/O interface, and cache memory and is configured to communicate with non-volatile solid state memory.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

An enhanced AUSM + -up scheme for high-speed compressible two-phase flows on hybrid grids

Here in this work, an enhanced AUSM + -up scheme is presented for high-speed compressible two-phase flows using a six-equation two-fluid single-pressure model. Based on the observation that the AUSM + -up flux function does not take into account relative velocity between the two phases and thus is not stable and robust for computation of two-phase flows involving interaction of strong shock waves and material interfaces, the enhancement is in the form of a volume fraction coupling term and a modification of the velocity diffusion term, both proportional to the relative velocity between the two phases. These modifications in the flux function obviate the need to employ the exact Riemann solver, leading to a significantly less expensive yet robust flux scheme. Furthermore, the Tangent of Hyperbola for INterface Capturing (THINC) scheme is used in order to provide a sharp resolution for material interfaces. A number of benchmark test cases are presented to assess the performance and robustness of the enhanced AUSM + -up scheme for compressible two-phase flows on hybrid unstructured grids. Lastly, the numerical experiments demonstrate that the enhanced AUSM + -up scheme along with THINC scheme can efficiently compute high-speed two-fluid flows such as shock–bubble interactions, while accurately capturing material interfaces.

42 ENGINEERING↗
DOE OSTI2022

Mesoflow: An Open-Source Reacting Flow Solver for Catalysis at Mesoscale

We present the capabilities and software performance metrics of our open-source continuum solver for catalysis, Mesoflow, developed specifically for modeling transport and chemistry at the mesoscale. Our solver utilizes Cartesian block-structured adaptive mesh refinement to resolve complex catalyst surface morphologies directly obtained from X-ray tomography data. An immersed boundary based formulation enables rapid representation of complex geometries prevalent in most mesoporous catalyst interfaces. The solver is developed on top of open-source performance portable library, AMReX, providing parallel execution capabilities on current and upcoming high-performance-computing (HPC) architectures. Our flexible software framework enables integration of complex chemical mechanisms at heterogenous interfaces and time-split algorithms for circumventing highly disparate reaction and flow time-scales. Our current studies indicate a ten-fold performance gain by using graphics-processing-units (GPUs) compared to a single processor for representative problem sizes (2 million cell mesh). We will also present a brief introduction on how to build and use this software for application problems pertaining to catalytic upgrading and gas transport within porous catalyst particles.

adaptive meshing↗
DOE OSTI2021

Graph-Based Approaches for Predicting Solvation Energy in Multiple Solvents: Open Datasets and Machine Learning Models

The solvation properties of molecules, often estimated using quantum chemical simulations, are important in the synthesis of energy storage materials, drugs, and industrial chemicals. Here, we develop machine learning models of solvation energies to replace expensive quantum chemistry calculations with inexpensive-to-compute message-passing neural network models that require only the molecular graph as inputs. Our models are trained on a new database of solvation energies for 130,258 molecules taken from the QM9 dataset computed in five solvents (acetone, ethanol, acetonitrile, dimethyl sulfoxide, and water) via an implicit solvent model. Our best model achieves a mean absolute error of 0.5 kcal/mol for molecules with nine or fewer non-hydrogen atoms and 1 kcal/mol for molecules with between 10 and 14 non-hydrogen atoms. We make the entire dataset of 651,290 computed entries openly available and provide simple web and programmatic interfaces to enable others to run our solvation energy model on new molecules. This model calculates the solvation energies for molecules using only the SMILES string and also provides an estimate of whether each molecule is within the domain of applicability of our model. We envision that the dataset and models will provide the functionality needed for the rapid screening of large chemical spaces to discover improved molecules for many applications.

25 ENERGY STORAGE↗