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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A MEMS Gyroscope for Reliable Long Duration Measurement While Drilling at 300°C

The 300°C Microelectromechanical system (MEMS) gyroscope project aims to contribute to DOE’s goal of increased geothermal drilling efficiency by 2025 through the development of a 300°C MEMS gyroscope for Measurement While Drilling (MWD). At the conclusion of the 2-year project, the team will develop a 300°C capable MEMS gyroscope containing GE’s patented Multi-Ring Gyroscope Transducer (MRGT) design, custom Silicon-On-Insulator (SOI) based frontend and feedback control electronics, and with demonstrated functionality and lifetime beyond 1000 hours. The project is divided into two budget periods with Go/No-Go decision at the end of the first budget period. The goal for the first budget period is to establish the feasibility of the MRGT and electronics design for meeting the 300°C performance requirements. The goal for the second budget period is to integrate the MRGT with the SOI-based application specific integrated circuit (ASIC) and demonstrate capability to operate at 300°C for 1000 hours. In Budget Period 1 we met the phase 1 goal. We successfully validated the combined MRG, electronics and packaging capability entitlement to achieving 0.5 degrees azimuth uncertainty while enabling operation at significantly higher temperatures than the state-of-the-art. In Budget Period 2, we successfully completed the integration of the MRGT and ASIC with associated high temperature, high reliability packaging to demonstrate the performance and functionality of the integrated gyroscope across the temperature range from room temperature to at 300°C. Furthermore, the team demonstrated operating life of >1,000 hours at 300°C, thus providing a validation of application-relevant lifetime capability.

15 GEOTHERMAL ENERGY↗
DOE OSTI2020

TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations

The encapsulation and commoditization of electronic structure arise naturally as interoperability, and the use of nontraditional compute resources (e.g., new hardware accelerators, cloud computing) remains important for the computational chemistry community. Here, we present TERACHEM CLOUD, a high-performance computing service (HPCS) that offers on-demand electronic structure calculations on both traditional HPC clusters and cloud-based hardware. The framework is designed using off-the-shelf web technologies and containerization to be extremely scalable and portable. Within the HPCS model, users can quickly develop new methods and algorithms in an interactive environment on their laptop while allowing TERACHEM CLOUD to distribute ab initio calculations across all available resources. This approach greatly increases the accessibility of hardware accelerators such as graphics processing units (GPUs) and flexibility for the development of new methods as additional electronic structure packages are integrated into the framework as alternative backends. Cost-performance analysis indicates that traditional nodes are the most cost-effective long-term solution, but commercial cloud providers offer cutting-edge hardware with competitive rates for short-term large-scale calculations. We demonstrate the power of the TERACHEM CLOUD framework by carrying out several showcase calculations, including the generation of 300,000 density functional theory energy and gradient evaluations on medium-sized organic molecules and reproducing 300 fs of nonadiabatic dynamics on the B800-B850 antenna complex in LH2, with the latter demonstration using over 50 Tesla V100 GPUs in a commercial cloud environment in 8 h for approximately $1250.

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

Thermal and Reliability Characterization of an Epoxy Resin-Based Double-Side Cooled Power Module

Wide-Band Gap (WBG) power devices have become a promising option for high-power applications due to the superior material properties over traditional Silicon. To not limit WBG devices’ mother nature, a rugged and high-performance power device packaging solution is necessary. This study proposes a Double-Side Cooled (DSC) 1.2 kV half-bridge power module having dual epoxy resin insulated metal substrate (eIMS) for solving convectional power module challenges and providing a cost-effective solution. The thermal performance outperforms traditional Alumina (Al2O3) Direct Bonded Copper (DBC) DSC power module due to moderate thermal conductivity (10 W/mK) and thin (120 mm) epoxy resin composite dielectric working as the IMS insulation layer. This novel organic dielectric can withstand high voltage (5 kVAC @ 120 μm) and has a Glass Transition Temperature (Tg) of 300°C, which is suitable for high-power applications. In the thermal-mechanical modeling, the organic DSC power module can pass the thermal cycling test over 1,000 cycles by optimizing the mechanical properties of the encapsulant material. In conclusion, this article not only proposes a competitive organic-based power module but also a methodology of evaluation for thermal and mechanical performance.

42 ENGINEERING↗
DOE OSTI2021

Characterization of Highly Thermally Conductive Organic Substrates for a Double-Sided Cooled Power Module

Abstract Silicon-Carbide (SiC) power devices have become a promising option for traditional Silicon (Si) due to the superior material properties. To fully take advantage of the SiC devices, a high-performance power device packaging solution is necessary. This study proposes a cost-effective double-sided cooled (DSC) 1.2 kV SiC half-bridge power module using organic epoxy-resin composite dielectric (ERCD) substrates. The high mechanical and thermal performance of the power module is achieved by the low-modulus, moderate thermal conductivity, and relatively thin (120 μm) layer of ERCD material compared with traditional metal-clad ceramic approaches. This novel organic dielectric can withstand high voltage (5 kV @ 120 μm) and operate up to 250°C continuously, which is indispensable for high power applications. The thermal modeling results show that the equivalent thermal resistance junction-to-case (Rjc_eq) of the DSC power module using dual direct bonded copper (DBC) is 17% higher than the dual ERCD configuration. Furthermore, a non-insulated DSC power module concept is proposed for maximizing thermal performance by considering thermal vias in the ERCD substrate and direct-soldered heat sink. A thought process for optimization of thermal via design is demonstrated and it shows up to 24% of improvement on thermal performance compared with the insulated DSC power module.

Double-sided cooling, epoxy-resin composite dielec↗
DOE OSTI2025

Atomate2: modular workflows for materials science

High-throughput density functional theory (DFT) calculations have become a vital element of computational materials science, enabling materials screening, property database generation, and training of “universal” machine learning models. While several software frameworks have emerged to support these computational efforts, new developments such as machine learned force fields have increased demands for more flexible and programmable workflow solutions. This manuscript introduces atomate2, a comprehensive evolution of our original atomate framework, designed to address existing limitations in computational materials research infrastructure. Key features include the support for multiple electronic structure packages and interoperability between them, along with generalizable workflows that can be written in an abstract form irrespective of the DFT package or machine learning force field used within them. Our hope is that atomate2's improved usability and extensibility can reduce technical barriers for high-throughput research workflows and facilitate the rapid adoption of emerging methods in computational material science.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Additive Manufacturing with Cellulose-Based Composites: Materials, Modeling, and Applications

Recent advances in large-scale additive manufacturing (AM) with polymer-based composites have enabled efficient production of high-performance materials. Cellulose nanomaterials (CNMs) have emerged as bio-based feedstocks due to their exceptional strength and sustainability. However, challenges such as hornification and poor dispersion in polymer matrices still limit large-scale CNM–polymer composite manufacturing, requiring novel strategies. Here, this review outlines an approach starting with atomic-level simulations to link molecular composition to key parameters like bulk density, viscosity, and modulus. These simulations provide data for finite element analysis (FEA), which informs large-scale experiments and reduces the need for extensive trials. The strategy explores how atomic interactions impact the morphology, adhesion, and mechanical properties of CNM-based composites in AM processes. The review also discusses current developments in AM, along with predictions of mechanical and thermal properties for structural applications, packaging, flexible electronics, and hydrogel scaffolds. By integrating experimental findings with molecular dynamics (MD) simulations and finite element modeling (FEM), valuable insights for material design, process optimization, and performance enhancement in CNM-based AM are provided to address ongoing challenges.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Unveiling the Role of Compositional Drifts on the Tack of Pressure‐Sensitive‐Adhesives

Abstract Pressure‐sensitive‐adhesives (PSAs) are pervasive in electronic, automobile, packaging, and biomedical applications due to their ability to stick to numerous surfaces without undergoing chemical reactions. These materials are typically synthesized by the free radical copolymerization of alkyl acrylates and acrylic acid, leading to an ensemble of polymer chains with varying composition and molecular weight. Here, reversible addition−fragmentation chain‐transfer (RAFT) copolymerizations in a semi‐batch reactor are used to tailor the molecular architecture and bulk mechanical properties of acrylic copolymers. In the absence of cross‐links, the localization of acrylic acid toward the chain ends leads to microphase separation, creep resistance, and enhanced tack. However, in the presence of Al(acac) 3 crosslinker, the creep resistance remains unchanged and mostly the large‐strain mechanical properties are affected. This behavior is attributed to microphase separation, but also to a change in the energy required to break physical associations, and untangle and elongate associative polymers to large deformations.

Polymer Science↗
DOE OSTI2024

Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory

Compressed multistate pair-density functional theory (CMS-PDFT) is a multistate version of multiconfiguration pair-density functional theory that can capture the correct topology of coupled potential energy surfaces (PESs) around conical intersections. Here, in this work, we develop interstate coupling vectors (ISCs) for CMS-PDFT in the OpenMolcas and PySCF/mrh electronic structure packages. Yet, the main focus of this work is using ISCs to calculate minimum-energy conical intersections (MECIs) by CMS-PDFT. This is performed using the projected constrained optimization method in OpenMolcas, which uses ISCs to restrain the iterations to the conical intersection seam. We optimize the S 1 /S 0 MECIs for ethylene, butadiene, and benzene and show that CMS-PDFT gives smooth PESs in the vicinities of the MECIs. Furthermore, the CMS-PDFT MECIs are in good agreement with the MECI calculated by the more expensive XMS-CASPT2 method.

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

Modeling and Simulation of Power-Electronic Inverters in Analog Electronic Circuit Simulators

This paper demonstrates how equivalent-circuit representations of grid-following power-electronic inverters can be realized within a SPICE-based development environment using common circuit components and VerilogA code. This facilitates computationally lean simulations of inverter networks leveraging the strengths of SPICE in large-scale simulations. We validate the approach with time-domain simulations for a modified version of the IEEE standard 118-bus system modeled in Virtuoso (a SPICE-based solver). Simulation results are compared-focusing on accuracy and computation speed-with results from a commonly used power-electronics simulation package. We note a significant decrease in simulation time with comparable signal resolution when simulating the network in SPICE.

Billmeyer, Ryan↗
DOE OSTI2023

Characterization of Quantum Frequency Processors

Frequency-bin qubits possess unique synergies with wavelength-multiplexed lightwave communications, suggesting valuable opportunities for quantum networking with the existing fiber-optic infrastructure. Although the coherent manipulation of frequency-bin states requires highly controllable multi-spectral-mode interference, the quantum frequency processor (QFP) provides a scalable path for gate synthesis leveraging standard telecom components. Here, we summarize the state of the art in experimental QFP characterization. Distinguishing between physically motivated “open box” approaches that treat the QFP as a multiport interferometer, and “black box” approaches that view the QFP as a general quantum operation, we highlight the assumptions and results of multiple techniques, including quantum process tomography of a tunable beamsplitter—to our knowledge the first full process tomography of any frequency-bin operation. Our findings should inform future characterization efforts as the QFP increasingly moves beyond proof-of-principle tabletop demonstrations toward integrated devices and deployed quantum networking experiments.

42 ENGINEERING↗
DOE OSTI2022

High-Temperature RF Transmission Loss Characteristics of Platinum–Inconel 600 and Platinum–304 Steel Interconnects

Radio frequency (RF) transmission losses that occur at electronic interconnects is currently an important limitation of wireless sensors and other electronic device packages that must operate in high-temperature environments. Herein, in-situ RF transmission losses were measured for two types of interconnects: platinum (Pt) wire bonded to an Inconel 600 coaxial cable; and Pt-wire bonded to a block of 304 steel. Heating the Pt wire/Inconel interconnects at 800 °C for up to 200 hours were found to be very stable with no measurable transmission losses. In contrast, Pt wire/304 steel block interconnects examined over similar test periods at 800 °C exhibited gradual increases in transmission losses leveling off at 10, 38 and 85 mdB at 400 MHz, 700 MHz, and 1 GHz, respectively. Increasing the test temperature to 900 °C caused further elevated transmission losses of 30, 70 and 108 mdB at the same reported frequencies. By comparison, temperature cycling of the Pt wire/304 steel interconnects between room temperature and 900 °C was found to cause more significant degradation. In particular, four thermal cycles from room temperature to 900 °C resulted in losses of 75, 271, and 482 mdB at the same reported frequencies. Parabolic oxidation relative to the RF skin depth in the 304 steel block at the tested frequencies are discussed as possible reasons for the transmission losses during the isothermal soaks, whereas interconnect degradation due to differences in thermal expansion between Pt and 304 steel are primarily responsible for transmission losses caused by high temperature cycling.

304 steel↗
DOE OSTI2021

Analysis and Optimization of a Multi-Layer Integrated Organic Substrate for High Current GaN HEMT-Based Power Module

In this paper, analysis and optimization of a multi-layer organic substrate for high current GaN HEMT based power module are discussed. The organic multi-layer substrates can provide high electrical performance in terms of low parasitic inductance in the power loop by providing vertical layout, and shielding for reduction of common-mode noise, a common problem in fast switching power converters. Furthermore, high performance cooling solutions, such as micro-channel heat sinks, can be directly bonded to the substrate for optimum thermal management. The structure of the proposed architecture, thermal analysis and optimization of layer thickness, thermo-mechanical stress analysis of the GaN HEMT and development of a high-performance heat sink are discussed.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Coherent Wavelength Switched Co-Packaged Optics to Disrupt Datacenters/HPC (AKA "QRock") (Final Report)

This project resulted in multiple first-of-a-kind demonstrations, including two generations of transmitters, a receiver, and a complete coherent link. The transmitter architecture, based on EAMs to generate QPSK modulation was first demonstrated in InP, which has limitations for scaling up to chips with multiple channels for full WDM architectures, and implementing the densities and level of integration needed to implement co-packaging with electronics. Our work resulted in the first demonstration of this architecture on a Si platform compatible with copackaging, and our working prototypes illustrated the potential of the approach. The link demonstration was also the first coherent optical link realized in a multi-micron waveguide platform. For the transmitters, integrating efficient III-V EAM devices into the large waveguide Si platform simultaneously enables significant reduction in driver power consumption while minimizing optical losses in routing and fiber coupling. On the receiver side, optical coupling and propagation losses are also minimized in the multi-micron platform, reducing required laser optical power which improves link energy efficiency. The measurement results presented in the final report demonstrate that we achieved the speed objectives for the program (112Gb/s: 56Gbaud QPSK), albeit at a higher BER than targeted. The report provides assessments of the low-powercoherent link architecture and associated components developed under the program from both technological and commercial viewpoints.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Power Electronics Module with Integrated Ceramic Heat Exchanger

NREL, in partnership with Synteris and Packet Digital, has developed a 3D-printable ceramic package for power electronic modules to improve their thermal management, power density, performance, and lifetime. Existing power modules contain flat ceramic substrates that serve as both the electrically insulating component and thermal conductor that transfer the large heat outputs of these devices. The team has developed an additive manufacturing process that replaces the traditional insulating metalized substrate, substrate attach, and baseplate/heat exchanger with an additively-manufactured ceramic packaging that acts as both an electrical insulator and heat exchanger for better thermal management. The design, manufacturability, and function of this power module will be discussed.

25 ENERGY STORAGE↗
DOE OSTI2021

Machine Learning Based Software Package for Reproducible Data Analysis for Electron Microscopy

Advances in hardware and computation technologies are enabling large hyperspectral imaging during Electron Microscopy (EM), resulting in datasets being produced at rapidly increasing spatial and temporal resolutions. This presents exciting opportunities for microstructure analysis, but also poses great challenges in data analysis. Under this STTR program, QuesTek Innovations LLC, a leader in the field of integrated computational materials engineering (ICME), collaborated with Lawrence Livermore National Laboratory and Argonne National Laboratory. The team developed an open-source machine learning (ML) powered tool for EM data analysis of multiple systems and data types, and collected EM data for ML model development using the cutting-edge PicoProbe equipment at Argonne National Laboratory.

Lin, Yu↗