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DOE OSTI2025

Defect modeling in semiconductors: the role of first principles simulations and machine learning

Abstract Point defects in semiconductors dictate their electronic and optical properties. Vacancies, interstitials, substitutional defects, and defect complexes can form in the semiconductor lattice and significantly impact its performance in applications such as solar absorption, light emission, electronics, and catalysis. Understanding the nature and energetics of point defects is essential for the design and optimization of next-generation semiconductor technologies. Here, we provide a comprehensive overview of the current state of research on point defects in semiconductors, focusing on the application of density functional theory (DFT) and machine learning (ML) in accelerating the prediction and understanding of defect properties. DFT has been instrumental in accurately calculating defect formation energies, charge transition levels, and other defect-related properties such as carrier recombination rates and lifetimes, and ion migration barriers. ML techniques, particularly neural networks, have emerged as powerful tools for enabling rapid prediction of defect properties at DFT-accuracy in order to overcome the expense of using large supercells and advanced functionals. We begin this article with a discussion of different types of point defects and complexes, their impact on semiconductor properties, and the experimental and DFT approaches typically used for their characterization. Through multiple case studies, we explore how DFT has been successfully applied to understand defect behavior across a variety of semiconductors, and how ML approaches integrated with DFT can efficiently predict defect properties and facilitate the discovery of new materials with tailored defect behavior. Overall, the advent of ‘DFT+ML’ promises to drive advancements in semiconductor technology, catalysis, and renewable energy applications, paving the way for the development of high-performance semiconductors which are defect-tolerant or have desirable dopability.

Rahman, Md Habibur (ORCID:000000027705984X)↗

DOE OSTI2021

Superconducting contact and quantum interference between two-dimensional van der Waals and three-dimensional conventional superconductors

Atomically thin two-dimensional (2D) transition-metal dichalcogenide (TMD) superconductors enable uniform, flat, and clean van der Waals tunneling interfaces, motivating their integration into conventional superconducting circuits. However, fully superconducting contact must be made between the 2D material and three-dimensional (3D) superconductors to employ the standard microwave drive and readout of qubits in such circuits. We present a method for creating zero-resistance contacts between 2D NbSe 2 and 3D aluminum that behave as Josephson junctions (JJs) with large effective areas compared to 3D-3D JJs. The devices formed from 2D TMD superconductors are strongly influenced by the geometry of the flakes themselves as well as the placement of the contacts to bulk 3D superconducting leads. We present a model for the supercurrent flow in a 2D-3D superconducting structure by a numerical solution of the Ginzburg-Landau equations and find good agreement with experiment. Finally, these results demonstrate a crucial step towards a new generation of hybrid superconducting quantum circuits.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Valuing Residential Energy Efficiency: Analysis for a Prototypical Southeastern Utility [Slides]

The increasing amount of variable renewable energy resources and shifts towards more end-use and vehicle electrification suggests profound changes to power system planning and operation. Specifically, renewable energy is expected to shift net peak demand from late afternoon to early evening and end-use electrification may significantly increase winter peak demand. Residential energy efficiency is likely to align well with these shifts as it tends to produce savings in the early evening (e.g., from lighting measures) and coincident with heating loads (e.g., from envelope and space conditioning measures). Despite the opportunity to decrease system costs and emissions, residential energy efficiency is often limited by static valuation methods and its economic potential is considerably less than its technical potential. Using hourly residential energy efficiency characterizations, utility program cost data, and a capacity expansion model, we estimate the benefits of residential energy efficiency for a prototypical, summer-peaking utility in the Southeastern region. We first establish the cost-effective residential energy efficiency portfolio through “competition” with supply-side resources in a forward-looking capacity expansion model. Importantly, we then evaluate several scenarios intended to drive an increasing amount of cost-effective residential energy efficiency through measure cost reductions, increased customer adoption, policy goals (e.g., carbon price), and delivery of an integrated package of measures. The results quantify total system cost and emissions reductions, fossil-fuel plant retirements, and peak demand reductions. Results suggest the design and prioritization of policies and programs to access the untapped amount of cost-effective residential energy efficiency.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1978

The engineering analysis of solar radiation

A necessary precursor to construction of well-designed, efficient, and economically viable solar energy systems is the engineering analysis not only of the systems themselves but also of the solar radiation that will drive them. This paper presents the first steps in such an analysis to support the design of solar thermal power systems. A rationale for development of an integrated approach to this analysis is outlined, and elements of the approach are described. A dynamic computer simulation of a conceptual system was employed in an initial sensitivity analysis to explore how performance estimates might be affected by the precision and amount of detail in solar radiation data used as model input. A measurement program, including instrumentation, used to characterize precisely and in detail the solar resource at one location is described as is a probabilistic model derived from it, for predicting insolation as a function of time.

Reid, M. S.↗

NASA NTRS1989

Decentralized adaptive control of manipulators - Theory, simulation, and experimentation

The author presents a simple decentralized adaptive-control scheme for multijoint robot manipulators based on the independent joint control concept. The control objective is to achieve accurate tracking of desired joint trajectories. The proposed control scheme does not use the complex manipulator dynamic model, and each joint is controlled simply by a PID (proportional-integral-derivative) feedback controller and a position-velocity-acceleration feedforward controller, both with adjustable gains. Simulation results are given for a two-link direct-drive manipulator under adaptive independent joint control. The results illustrate trajectory tracking under coupled dynamics and varying payload. The proposed scheme is implemented on a MicroVAX II computer for motion control of the three major joints of a PUMA 560 arm. Experimental results are presented to demonstrate that trajectory tracking is achieved despite coupled nonlinear joint dynamics.

Seraji, Homayoun↗

NASA NTRS1993

Combustion for future supersonic transport propulsion

Even with it's marginal performance, Concorde has demonstrated that supersonic civil aircraft are a practical proposition. A second generation machine will need sufficiently good performance for a robust operating system that can provide reliable, frequent service with competitive economics. Additionally, the propulsion system must be acceptable environmentally. That is it must create acceptable noise levels around airports and have acceptable emissions throughout its mission including cruise. Whatever devices may be used to improve the acceptability at subsonic flight conditions, the high operating temperatures at cruise can create difficult targets for the operation of the combustion system both mechanically and in the combustion process itself. While the driving force is ever better fuel consumption and weight to achieve economic viability, a future supersonic transport engine will have cycle temperatures limited only by the mechanical integrity of the major components. The environment of the major components in modern gas turbine engines is dominated by the air delivered by the compressor system. Consequently the maximum compression temperature is governed by materials available for the turbine and compressor discs. The continued improvement of the disc material leads to combustion inlet temperatures beyond today's experience and sets difficult targets for combustion system emissions. This is worsened by the requirement being at cruise and therefore maintained for the major part of the mission. Problems such as creep and oxidation of metallic parts are also considered.

B. W. Lowrie↗

NASA NTRS1995

NASA Tech Briefs, November 1995

The contents include: 1) Mission Accomplished; 2) Resource Report: Marshall Space Flight Center; 3) NASA 1995 Software of the Year Award; 4) Microbolometers Based on Epitaxial YBa2Cu3O(sub 7-x) Thin Films; 5) Garnet Random-Access Memory; 6) Fabrication of SNS Weak Links on SOS Substrates; 7) High-Voltage MOSFET Switching Circuit; 8) Asymmetric Switching for a PWM H-Bridge Power Circuit; 9) Better Ohmic Contacts for InP Semiconductor Devices; 10) Low-Bandgap Thermovoltaic Materials and Devices; 11) Digital Frequency-Differencing Circuit; 12) Imaging Magnetometer; 13) Computer-Assisted Monitoring of a Complex System; 14) Buffered Telemetry Demodulator; 15) Compact Multifunction Inspection Head; 16) Optical Detection of Fractures in Ceramic Diaphragms; 17) Eddy-Current Detection of Cracks in Reinforced Carbon/Carbon; 18) Apparent Thermal Conductivity of Multilayer Insulation; 19) Optimizing Misch-Metal Compositions in Metal Hydride Anodes; 20) Device for Sampling Surface Contamination; 21) Probabilistic Failure Assessment for Fatigue; 22) Probabilistic Fatigue and Flaw-Propagation Analysis; 23) Windows Program for Driving the TDU-850 Printer; 24) Subband/Transform MATLAB Functions for Processing Images; 25) Computing Equilibrium Chemical Compositions; 26) Program Processes Thermocouple Readings; 27) ICAN-Second-Generation Integrated Composite Analyzer; 28) Integrated Composite Analyzer with Damping Capabilities; 29) Computing Efficiency of Transfer of Microwave Power; 30) Program Calculates Power Demands of Electronic Designs; 31) Cost-Estimation Program; 32) Program Estimates Areas Required by Electronic Designs; 33) Program to Balance Mapped Turbopump Assemblies; 34) BiblioTech; 35) Controlling Mirror Tilt With a Bimorph Actuator; 36) Burst-Disk Device Simulates Effect of Pyrotechnic Device; 37) Bearing-Mounting Concept Accommodates Thermal Expansion; 38) Parallel-Plate Acoustic Absorbers for Hot Environments; 39) Adjustable-Length Strut Withstands Large Cyclic Loads; 40) Tool Indicates Contact Angles in Bearing Raceways; 41) Gravity Slides With Magnetic Braking; 42) High-Torque, Lightweight, Pneumatically Driven Wrench for Small Spaces; 43) Device for Testing Compatibility of an O-Ring; 44) Magnetic Heat Pump Containing Flow Diverters; 45) Variable-Tilt Helicopter Rotor Mast; 46) "Beach-Ball" Robotic Rovers; 47) Apparatus Would Measure Temperatures of Ball Bearings; 48) Flexible Borescope for Inspecting Ducts; 49) Texturing Copper To Reduce Secondary Emission of Electrons; 50) Automated Laser Cutting in Three Dimensions; 51) Algorithm Helps Monitor Engine Operation; 52) Flexible Revision of Data-Processing Communications; 53) Software for Managing the Use of Land; 54) Thermal Strap Increases Cryocooling Efficiency; 55) Reversible Nut With Engagement Indication; 56) Control Algorithms for Kinematically Redundant Manipulators; 57) Computed Hydrogen-Flow Splits in a Rocket Engine; 58) Pressure and Thermal Modeling of Rocket Launches; 59) Field of View of a Spacecraft Antenna: Analysis and Software; 60) Digital Controller for Laser-Beam-Steering Subsystem; 61) More About Beam-Steering Subsystem for Laser Communication; 62) Digital Controller for Laser-Beam-Steering Subsystem: Part 2; 63) Interface Circuit Board for Space-Shuttle Communications; 64) Automated Planning of Spacecraft Telecommunications; 65) Artifacts of Spectral Analysis of Instrument Readings; 66) Neural-Network Controller for Vibration Suppression; 67) Adaptive Finite-Element Computation in Fracture Mechanics; 68) Attitude Control for the Cassini Spacecraft; 69) Analytical Model for Fluid Dynamics in a Microgravity Environment; 70) Study of Rocket-Engine Joints Bonded by NVCU/NARloy-Z; 71) Improved Silicon Nitride for Advanced Heat Engines; 72) Parameters for Welding Aluminum/Lithium Alloys; 73) Lightweight Composite Intertank Structure; 74) Foil Patches Seal Small Vacuum Leaks; 75) Data Base on Cables and Connectors; 76) Effect of Clock Mode on Radiation Hardnessf an ADC; and 77) Fault-Tolerant Control for a Robotic Inspection System.

Source record↗

NASA NTRS2011

Seating Considerations for Spaceflight: The Human to Machine Interface

Seating is one of the most critical components to be considered during design of a spacecraft. Since seats are the final interface between the occupant and the vehicle wherein all launch and landing operations are performed, significant effort must be spent to ensure proper integration of the human to the spacecraft. The importance of seating can be divided into two categories: seat layout and seat design. The layout of the seats drives the overall cabin configuration - from displays and controls, to windows, to stowage, to egress paths. Since the layout of the seats is such a critical design parameter within the crew compartment, it is one of the first design challenges that must be completed in the critical path of the spacecraft design. In consideration of seat layout in the vehicle, it is important for the designers to account for often intangible factors such as safety, operability, contingency performance, crew rescue. Seat layout will lead to definition of the quantity, shape, and posture of the seats. The seats of the craft must restrain and protect the occupant in all seated phases of flight, while allowing for nominal mission performance. In design of a spacecraft seat, the general posture of the occupant and the landing loads to be encountered are the greatest drivers of overall design. Variances, such as upright versus recumbent postures will dictate fit of the seat to the occupant and drive the total envelope of the seat around the occupant. Seat design revolves around applying sound principles of seated occupant protection coupled with the unique environments driven by the seat layout, landing loads, and operational and emergency scenarios.

Gohmert, Dustin M.↗

NASA NTRS2018

Internal Radio-Frequency Instrumentation System (IRIS) Overview

Wireless instrumentation has long been sought for spaceflight applications, but practical implementations capable of providing the utility of wired sensors have proven elusive. The power needed to drive transmitters/receivers in traditional "active" wireless sensor radios requires either frequent battery replacement or prohibitive duty cycling. This prevents installing such sensors early in a vehicle's integration and treating them as always-on throughout its operation. "Passive" solutions such as radio frequency identification (RFID) techniques provide an appealing alternative, though most common RFID sensing approaches such as surface acoustic wave (SAW) RFID do not lend themselves easily to integrating arbitrary suites of sensors and sensor processors. In this talk we detail the design, fabrication, and evaluation of the Internal Radio-frequency Instrumentation System (IRIS), an RFID-enabled instrumentation solution that integrates an EPC Global Class 1 Generation 2 interface with processor-based wireless sensors. IRIS thermocouple sensors can operate in a low-power hibernation state with instantaneous over-the-air wakeup for nearly a decade on a small (255 mAh) coin cell battery. In their active state, they can acquire and stream 10 Hz data for more than 200 days. This allows wireless sensors to be installed and powered on early in vehicle integration and continue to operate after launch through a lengthy mission, opening the vehicle design trade space to wireless sensing in a meaningful and unprecedented way.

Wagner, Raymond↗

NASA NTRSDate not supplied

Architecture Options for Navigation in Cislunar Space for Human Landing System Vehicles

As part of architecture studies and insight analysis focused on requirements development into Human Landing System lunar architecture designs, multiple studies are underway to understand the sensitivities and options for achieving high precision landing on the lunar surface. The baseline approach utilizes a combination of multiple sensors to capture autonomous state observations of the lander with respect to the lunar surface. These systems are typically constrained in terms of operational altitudes by parameters such as onboard map size, camera focus, or sensor transmitted power (for altimeter observations). While these sensor suites do enable high precision landing, they are typically very complex and expensive. For a human-rated vehicle, fault detection algorithms are needed in addition to redundant sensors drive additional design complexity. Conversely, for these early missions, mass performance is key, so extended analysis is required to identify numbers of sensors, their ideal placement, and integration algorithms. A key part of this analysis is to help identify key sensor suites and options to help alleviate this design tension. An alternate approach is to take advantage and build out in-situ assets to allow for GPS-like navigation within the lunar regime through the use of navigation references or beacons. This can be achieved through the integration of navigation services into potential relays and pre-placed lunar surface assets. This research focuses on the capability of this infrastructure to support navigation in all areas of cislunar space such as: approach to the moon, in orbit around the moon, and ascent/descent operations to the surface. An augmented state linear covariance analysis (LinCov) and navigation state covariance analysis (NavCov) tools were used to assess a variety of navigation reference locations and how they can support vehicle operations through both understanding of state uncertainties and trajectory dispersions. This research helps to supplement existing studies focused on communication link analysis by providing additional insight into specific vehicle operational scenarios that are tied closely to potential Human Landing System scenarios. Key aspect of this analysis focus on the sensitivity to state knowledge of the references, the accuracy of inter-asset measurements, and placement in support of the various scenarios.

Evan J Anzalone↗

DOE OSTI2026

Lessons Learned from Open-Source Software Training Toward Expanding the Fusion Workforce

Within the United States (U.S.), the Fusion Innovation Research Engine (FIRE) Collaboratives seek to accelerate fusion technology development through wide-ranging community-driven research activities that bring together industry, laboratories, research institutes, and academia. Increasing the maturity of key components and systems for future fusion power plants (FPPs) toward commercialization, will, by necessity, increase the need for knowledgeable engineers, designers, and researchers in industry capable of integrating and further improving these technologies within industry FPP concepts. Further, various modeling and simulation packages support these programs and are under-development within them to drive design iteration and the development of FPP digital twins. To derive the greatest benefit from model output and capabilities, training these same specialists will be vital. Thus, the development of effective and accessible software onboarding and professional development opportunities focused on fusion will be key to keeping the pace of growth high in the coming decade and beyond. A similar need exists within the advanced fission reactor community, driven by an ever-growing need for carbon-free baseload power for industrial and data center applications. Within the U.S. and around the world, several open-source packages and frameworks exist to support this endeavor, and two we will highlight here are the Multiphysics Object Oriented Simulation Environment (MOOSE) framework and OpenMC. These packages, notably, are also being utilized in the FIRE Collaboratives program. In this presentation, we will highlight the lessons learned from over 30 years of combined software development and training experience, focused on developing strong technical software foundations within the nuclear workforce, from students to professional engineers & scientists. We will connect this experience to present and emerging needs in the fusion energy community, and, finally, will outline possible paths forward to develop a large, robust, global fusion workforce.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Electro-optic transduction in silicon via gigahertz-frequency nanomechanics

Interfacing electronics with optical fiber networks is key to the long-distance transfer of classical and quantum information. Piezo-optomechanical transducers enable such interfaces by using gigahertz-frequency acoustic vibrations as mediators for converting microwave photons to optical photons via the combination of optomechanical and piezoelectric interactions. However, despite successful demonstrations, efficient quantum transduction remains out of reach due to the challenges associated with hybrid material integration and increased loss from piezoelectric materials when operating in the quantum regime. Here, we demonstrate an alternative approach in which we actuate 5-GHz phonons in a conventional silicon-on-insulator platform. In our experiment, microwave photons resonantly drive a phononic crystal oscillator via the electrostatic force realized in a charge-biased narrow-gap capacitor. The mechanical vibrations are subsequently transferred via a phonon waveguide to an optomechanical cavity, where they transform into optical photons in the sideband of a pump laser field. Operating at room temperature and atmospheric pressure, we measure a microwave-to-optical photon conversion efficiency of 1.72±0.14×10 −7 in a 3.3 MHz bandwidth. Our results mark a stepping stone towards quantum transduction with integrated devices made from crystalline silicon, which promise efficient high-bandwidth operation and integration with superconducting qubits. Additionally, the lack of need for piezoelectricity or other intrinsic nonlinearities makes our approach applicable to a wide range of materials for potential applications beyond quantum technologies.

42 ENGINEERING↗

NASA NTRSDate not supplied

Artemis Lunar Mission Availability & Design

The National Aeronautics and Space Administration’s (NASA) Artemis Program is leading international spaceexploration in a return to human lunar missions. The mission design underpinning this program is a critical aspect inthe integration of the multiple vehicles, processes, and capabilities to execute the most demanding human spaceflightmissions to date. Frequently mission design is characterized solely by its trajectory and the associated delta-velocityto achieve the end-to-end mission on a single day of flight. However, in practical terms for spaceflight missions,actual performance must characterize the translation delta-velocity demand, integrated power and thermal, crew dayoperations, commodities limitations, launch vehicle opportunities, and numerous additional factors across numerouslaunch day dependent variables. These factors together provide a unified set of mission design constraints that mustall be met in order to execute a fully integrated mission. The frequency of achieving all of the mission designconstraints is thus characterized as mission availability. The mission availability reflects the number of opportunitiesin any given period (month, year, etc.) for which an end-to-end mission could be launched. Ensuring adequatemission availability for the Artemis Program is necessary to support long term viability and sustainability of humanlunar exploration. This paper will characterize the driving factors in the Artemis mission availability includingvehicle specific effects from the Space Launch System (SLS), Orion Multi-Purpose Crew Vehicle, Gateway, HumanLanding System (HLS) and other contributing projects. This analysis will also summarize the relevant factors thatfuture vehicles and projects should consider for the integration and expansion of exploration capabilities with theArtemis Program.

Nujoud Fahoum Merancy↗

DOE OSTI2023

Controlled electron transfer by molecular wires embedded in ultrathin insulating membranes for driving redox catalysis

Organic bilayers or amorphous silica films of a few nanometer thickness featuring embedded molecular wires offer opportunities for chemically separating while at the same time electronically connecting photo- or electrocatalytic components. Such ultrathin membranes enable the integration of components for which direct coupling is not sufficiently efficient or stable. Photoelectrocatalytic systems for the generation or utilization of renewable energy are among the most prominent ones for which ultrathin separation layers open up new approaches for component integration for improving efficiency. Recent advances in the assembly and spectroscopic, microscopic, and photoelectrochemical characterization have enabled the systematic optimization of the structure, energetics, and density of embedded molecular wires for maximum charge transfer efficiency. The progress enables interfacial designs for the nanoscale integration of the incompatible oxidation and reduction catalysis environments of artificial photosystems and of microbial (or biomolecular)-abiotic systems for renewable energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2010

Integration Assessment of Visiting Vehicle Induced Electrical Charging of the International Space Station Structure

The International Space Station (ISS) undergoes electrical charging in low Earth orbit (LEO) due to positively biased, exposed conductors on solar arrays that collect electrical charges from the space plasma. Exposed solar array conductors predominately collect negatively charged electrons and thus drive the metal ISS structure electrical ground to a negative floating potential (FP) relative to plasma. This FP is variable in location and time as a result of local ionospheric conditions. ISS motion through Earth s magnetic field creates an addition inductive voltage up to 20 positive and negative volts across ISS structure depending on its attitude and location in orbit. ISS Visiting Vehicles (VVs), such as the planned Orion crew exploration vehicle, contribute to the ISS plasma charging processes. Upon physical contact with ISS, the current collection properties of VVs combine with ISS. This is an ISS integration concern as FP must be controlled to minimize arcing of ISS surfaces and ensure proper management of extra vehicular activity crewman shock hazards. This report is an assessment of ISS induced charging from docked Orion vehicles employing negatively grounded, 130 volt class, UltraFlex (ATK Space Systems) solar arrays. To assess plasma electron current collection characteristics, Orion solar cell test coupons were constructed and subjected to plasma chamber current collection measurements. During these tests, coupon solar cells were biased between 0 and 120 V while immersed in a simulated LEO plasma. Tests were performed using several different simulated LEO plasma densities and temperatures. These data and associated theoretical scaling of plasma properties, were combined in a numerical model which was integrated into the Boeing Plasma Interaction Model. It was found that the solar array design for Orion will not affect the ISS FP by more than about 2 V during worst case charging conditions. This assessment also motivated a trade study to determine acceptable plasma electron current levels that can be collected by a single or combined fleet of ISS-docked VVs.

Kramer, Leonard↗

DOE OSTI2021

Radio frequency mixing modules for superconducting qubit room temperature control systems

As the number of qubits in nascent quantum processing units increases, the connectorized RF (radio frequency) analog circuits used in first generation experiments become exceedingly complex. The physical size, cost, and electrical failure rate all become limiting factors in the extensibility of control systems. We have developed a series of compact RF mixing boards to address this challenge by integrating I/Q quadrature mixing, intermediate frequency/LO (local oscillator)/RF power level adjustments, and direct current bias fine tuning on a 40 × 80 mm 2 four-layer printed circuit board with electromagnetic interference shielding. The RF mixing module is designed to work with RF and LO frequencies between 2.5 and 8.5 GHz. The typical image rejection and adjacent channel isolation are measured to be ~27 dBc and ~50 dB. By scanning the drive phase in a loopback test, the module short-term amplitude and phase linearity are typically measured to be 5 ×10 -4 (V pp /V mean ) and 1 ×10 -3 radian (pk-pk). The operation of the RF mixing board was validated by integrating it into the room temperature control system of a superconducting quantum processor and executing randomized benchmarking characterization of single and two qubit gates. We measured a single-qubit process infidelity of 9.3(3) × 10 -4 and a two-qubit process infidelity of 2.7(1) × 10 -2 .

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Characterization and molecular simulation of lignin in Cyrene pretreatment of switchgrass

Biomass-derived solvents have been proposed as a novel pathway in biorefining for the realization of biofuels and bioproducts derived from lignocellulosic biomass. Cyrene derived from cellulose has recently been shown to have a high potential as a green organic solvent for pretreating poplar biomass. However, due to its high dynamic viscosity nature, high Cyrene concentration could cause negative effects on the sugar release of the pretreated biomass as well as driving up the operational cost of the lignin recovery. In this study, we combine experimental and computational approaches to examine the impact of Cyrene pretreatment with reduced Cyrene concentration under mild conditions on switchgrass lignin. Our experimental studies indicated correlation between pretreatment condition and recovery and structure modification of lignin. Switchgrass lignin extracted by Cyrene pretreatment possessed high preservation of β-O-4 ether inter-unit linkage, which could provide versatility in the integration of downstream lignin valorization into the modern biorefinery industries. Molecular modeling examining the solvation of switchgrass lignin polymer and the disaggregation of low-molecular weight lignin aggregates under pretreatment conditions indicated that a preferential interaction exists between Cyrene and lignin, which likely drives lignin release, and that the disruption of inter-lignin contacts can be modulated as a non-monotonic function of Cyrene : water ratio. Further, while Cyrene–lignin interactions permit the solubilization of lignin, simulations with proxy reactive-species reveal that changes to the diffusion of these reactive proxies and their localization near linkage sites under Cyrene conditions may inhibit chemical processes. In conclusion, the results indicated that loss of pretreatment efficacy caused by low Cyrene concentration could be compensated by prolonged pretreatment time and high catalyst dosage.

09 BIOMASS FUELS↗

DOE OSTI2023

Semi-Automatic Geographic Information System Framework for Creating Photo-Realistic Digital Twin Cities to Support Autonomous Driving Research

Digital twin cities are frequently used in vehicle and traffic simulations to render realistic on-road driving scenarios under various traffic and environmental conditions. These digital twins provide a high-fidelity replica of the physical world (e.g., buildings, roads, infrastructures, traffic) to create three-dimensional (3D) virtual-physical environments to support various emerging vehicle and transportation technologies such as connected and automated vehicles. These virtual environments provide a cost-effective digital proving ground to evaluate, validate, and test emerging technologies that include control algorithms, localization, perception, and sensors. Replicating a real-world traffic scenario in a digital twin using a traditional 3D modeling approach is a time-consuming and labor-intensive effort. Here this paper presents a semi-automated spatial framework to construct realistic 3D digital twin cities to support autonomous driving research using readily available geographic information system (GIS) data and 3D prefabricated (prefab) models. We start with a comprehensive review of geospatial data sources of essential digital entities required in a 3D digital twin city and present an integrated GIS-3D modeling pipeline using customized QGIS/GDAL and Blender scripting in Python. The pipeline outputs are realistic 3D digital twin cities compatible with common vehicle simulation software, such as CARLA and IPG CarMaker. The paper closes with a showcase to demonstrate the quality and usability of a digital twin city created to replicate the Shallowford Road corridor in Chattanooga in both Unity and Unreal engine-based virtual environment. The generated digital twin city can be applied to a hardware-in-the-loop simulation environment with an actual testing vehicle to facilitate autonomous driving research.

33 ADVANCED PROPULSION SYSTEMS↗