SEARCH · Search NASA

Results for “Dynamic Link Analysis”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 37 records · Page 2

All sources NASA NTRS DOE OSTI

DOE OSTI2025

Molecular Dynamics Simulation and Theoretical Analysis of Structural Relaxation, Bond Exchange Dynamics, and Glass Transition in Vitrimers

Vitrimers are a class of polymer networks featuring dynamic covalent cross-links that can undergo associative bond exchange. There has been recent interest in these materials due to their promise as recyclable thermosets or self-healing polymers because of the ability of vitrimer networks to rearrange at the molecular level and undergo macroscopic flow. However, the practical use of these materials often occurs in the supercooled regime or glassy state, where the implications of dynamic bonds are complicated by the interplay between slow activated segmental dynamics, cross-link (i.e., bond-exchange) kinetics, and ultimately material properties. Here, in this paper, we combine coarse-grained molecular dynamics simulation and microscopic statistical mechanical theory to understand how cross-linking kinetics affect material dynamics and how this couples to segmental relaxation of the polymeric network strands across a spectrum of length and time scales, especially in the supercooled regime. We characterize the Kuhn segmental alpha relaxation time and bond exchange time for vitrimer systems across various cross-link densities, temperatures, and bond exchange rates. Simulation and theory both exhibit a bending-up behavior for bond exchange time upon cooling, suggesting a coupling between bond exchange dynamics and segmental relaxation that intensifies with faster bond exchange kinetics. We also found bond exchange dynamics have an impact on Kuhn segment alpha relaxation time, which is most significant at higher cross-link densities. Both these effects are most prominent when the bond exchange time is similar to the Kuhn segment alpha relaxation time, and the resulting coupling of these two relaxation processes is tied to both the probability of a free end to find a bonded pair and the time scale of the constraints imposed by the dynamic cross-links. This relationship is reflected by a cross-link dependence of a theoretical parameter which represents the quantitative degree of coupling between bond exchange and segmental dynamics. Overall, the combination of simulation and theory clarifies the intricate interaction between bond kinetics and segmental relaxation and demonstrates the ability to provide molecular-level insights into vitrimer dynamics over a wide temperature range.

dynamic relaxation↗

DOE OSTI2021

Effect of the Segmental Structure of Thermoplastic Polyurethane (Hardness) on the Interfacial Adhesion of Textile-Grade Carbon Fiber Composites

In polymer composites, the fiber–matrix interface is primarily influenced by the surface treatment of the fibers and polymer morphology. Previous studies have investigated the effect of surface treatment of carbon fiber on the mechanical properties of the resulting composites. However, very few studies have explored the chemical structural modification of polymer effect on the fiber–matrix adhesion. In this work, the interfaces of soft thermoplastic polyurethane (S-TPU) and hard-segmented TPU (H-TPU) were investigated through surface, thermal, and mechanical characterization. A textile-grade carbon fiber (TCF) with 1% concentration of epoxy sizing (an emerging material for nonaerospace applications with 450 K filament tows) was used as a reinforcement to investigate the structure–property relationship at the interface. Atomic force microscopy results showed 39% higher surface roughness for S-TPU than for H-TPU. X-ray photoelectron spectroscopy results revealed a 550% increase in C=O content, which can provide multiple hydrogen bonding networks in H-TPU, and these C=O bonds can produce a strong chemical bond at the fiber–matrix interface. Additionally, dynamic mechanical analysis and differential scanning calorimetry results confirmed the presence of hydrogen bonding that enhances the cross-linked density by 232% in H-TPU compared to S-TPU. The improved mechanical properties of H-TPU composites, such as flexural, impact and tensile by 30, 50, and 130% compared to S-TPU composites, prove that the crystallinity and hydrogen bonding significantly increase the load bearing capacity due to the strong interface. The mechanical properties of TCF–TPU composites validate the formation of chemical bonds through a nucleophilic addition reaction at the interface and improve the bond strength of the composites. Thus, tailoring the polyurethane structure broadens the performance of segmented TPU in conjunction with TCF reinforcement, which has implications for cost-effective, high-strength composites.

36 MATERIALS SCIENCE↗

DOE OSTI2022

An Approach to Dynamic Human Reliability Analysis using EMRALD Dynamic Risk Assessment Tool

Research for dynamic human reliability analysis (HRA) (a.k.a., simulation-based or computation-based HRA) has been required, as many researchers have emphasized the importance of dynamic approaches to probabilistic safety assessment (PSA). This study proposes the PRocedure-based Investigation Method of EMRALD Risk Assessment – Human Reliability Analysis (PRIMERA-HRA) method, which is an approach to dynamic HRA using the Event Modeling Risk Assessment using Linked Diagram (EMRALD) software developed by Idaho National Laboratory (INL). In this study, how to model human actions using the software and evaluate the error probabilities is suggested. The applicability of this approach will be also investigated through an extended loss of AC power (ELAP) scenario. Then, major insights from this dynamic HRA approach against the static one will be discussed in the paper.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2021

Evaluating the economic impact of water scarcity in a changing world

Abstract Water scarcity is dynamic and complex, emerging from the combined influences of climate change, basin-level water resources, and managed systems’ adaptive capacities. Beyond geophysical stressors and responses, it is critical to also consider how multi-sector, multi-scale economic teleconnections mitigate or exacerbate water shortages. Here, we contribute a global-to-basin-scale exploratory analysis of potential water scarcity impacts by linking a global human-Earth system model, a global hydrologic model, and a metric for the loss of economic surplus due to resource shortages. We find that, dependent on scenario assumptions, major hydrologic basins can experience strongly positive or strongly negative economic impacts due to global trade dynamics and market adaptations to regional scarcity. In many cases, market adaptation profoundly magnifies economic uncertainty relative to hydrologic uncertainty. Our analysis finds that impactful scenarios are often combinations of standard scenarios, showcasing that planners cannot presume drivers of uncertainty in complex adaptive systems.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Assembly of small silica nanoparticles using lipid-tethered DNA ‘bonds’

Single-stranded DNA molecules modified with cholesterol functional groups are physically tethered to silica nanoparticles (diameter 25 nm) that are encapsulated in a lipid bilayer. Such tethering increases the azimuthal mobility of the DNA molecules across the nanoparticle surface and enables nonspecific bonding, eliminating the need for specialized surface chemistries (such as silane or thiol ligands). To induce assembly, double-stranded DNA ‘bridge’ molecules are then added with complementary nucleotides to the DNA ‘anchor’ molecules that are physically tethered to the lipids on the surface of the particles. Assembly is observed to occur at room temperature and without the need for temperature annealing. Using automated liquid handling tools, assemblies are created in high throughput and rapidly characterized using SAXS. It is determined that the relative concentration of DNA-to-silica and the ionic strength of the solution are important parameters that affect the resulting assembly. Analysis of SAXS data is performed using coarse-grained particle dynamics simulations. The results support the spontaneous formation of semi-crystalline particle assemblies by particle condensation, where the interparticle distance is tuned by the sequence of the DNA ‘bridge’ used to link the particles. Crystallinity analysis performed on the resulting simulations, optimized to match SAXS observations, suggest that particle clusters display increased crystallinity in the center of the clusters, but their maximum size remains relatively small (sub-micron) before settling occurs, which limits the extent of crystallization.

Chiang, Huat Thart [Univ. of Washington, Seattle, ↗

DOE OSTI2023

Technical and Regulatory Aspects of Integrating Safety and Security at Nuclear Power Plants

This paper provides an overview of lessons learned in applying a dynamic computational framework that links results from a commercially available FOF simulation tool, a commercially available thermal-hydraulic tool, and EMRALD to an operating commercial nuclear power plant. This process of including plant procedures and multiple analysis results is being called Modeling and Analysis for Safety Security using Dynamic EMRALD Framework. It describes how a user could integrate their plant-specific FOF models with safety mitigation actions in EMRALD, and with thermal-hydraulic tools, such as MAAP. The work performed in this paper is based on a generic EMRALD model with actual plant data used for the analysis. However, only the generic model and general results of the analysis are presented for dissemination. No plant’s sensitive information is included in this paper. The discussion shows examples of insights that can be obtained from the proposed methodology.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Evaluation of Physical Security Risk for Potential Implementation of FLEX using Dynamic Simulation Methods

The requirements for United States nuclear power plants to maintain a large onsite physical security force contribute to their large operational costs. The cost of maintaining the current physical security posture is approximately 10% of the overall operation and maintenance budget for commercial nuclear power plants. The goal of the Light Water Reactor Sustainability Program Physical Security Pathway is to develop tools, methods, and technologies and provide the technical basis for an optimized physical security posture. This pathway will analyze and minimize the conservatisms built into current security postures in order to reduce security costs while still ensuring adequate security and operational safety. The research performed at Idaho National Laboratory within this pathway has successfully developed a dynamic force-on-force (FOF) modeling framework using various computer simulation tools and integrated them with the dynamic assessment Event Modeling Risk Assessment using Linked Diagrams (EMRALD) tool. This document provides an overview of lessons learned in applying a dynamic computational framework that links results from a commercially available FOF simulation tool, a commercially available thermal-hydraulic tool, and EMRALD to an operating commercial nuclear power plant. This process of including plant procedures and multiple analysis results is being called Modeling and Analysis for Safety Security using Dynamic EMRALD Framework. Previous reports described how a user could integrate their plant-specific FOF models with the dynamic simulation tool EMRALD, model operator actions, integrate with probabilistic risk assessment tools, such as Computer Aided Fault Tree Analysis System or Systems Analysis Programs for Hands-on Integrated Reliability Evaluations, and with thermal-hydraulic tools, such as RELAP-5. Previous reports applied various combinations of available simulations codes with EMRALD using generic plant models to demonstrate how to perform the analysis. This report documents the results of applying the dynamic computational framework to an actual nuclear facility using their security scenarios and timelines. The purpose of this study was to verify that results achieved using generic models are similar to actual plant results and to refine our guidance of the use of the framework. Such an assessment enables further analysis, such as what-if scenarios and staff-reduction evaluation, thereby optimizing physical security at plants. NOTE: The work performed in this report is based on a generic EMRALD model with actual plant data used for the analysis. However, only the generic model and general results of the analysis are in the report. No plant’s sensitive information is discussed in this report. The discussion shows examples of insights that can be obtained from the MASS-DEF methodology.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

Examination of Radiation Belt Dynamics During Substorm Clusters: Activity Drivers and Dependencies of Trapped Flux Enhancements

Here, dynamical variations of radiation belt trapped electron fluxes are examined to better understand the variability of enhancements linked to substorm clusters. Analysis is undertaken using the Substorm Onsets and Phases from Indices of the Electrojet substorm cluster algorithm for event detection. Observations from low earth orbit are complemented by additional measurements from medium earth orbit to allow a major expansion in the energy range considered, from medium energy energetic electrons up to ultra-relativistic electrons. The number of substorms identified inside a cluster does not depend strongly on solar wind drivers or geomagnetic indices either before, during, or after the cluster start time. Clusters of substorms linked to moderate (100 nT < AE ≤ 300 nT) or strong AE (AE ≥ 300 nT) disturbances are associated with radiation belt flux enhancements, including up to ultra-relativistic energies by the strongest substorms (as measured by strong southward Bz and high AE). These clusters reliably occur during times of high speed solar winds streams with associated increased magnetospheric convection. However, substorm clusters associated with quiet AE disturbances (AE ≤ 100 nT) lead to no significant chorus whistler mode intensity enhancements, or increases in energetic, relativistic, or ultra-relativistic electron flux in the outer radiation belts. In these cases the solar wind speed is low, and the geomagnetic Kp index indicates a lack of magnetospheric convection. Our study clearly indicates that clusters of substorms occurring outside of high speed wind streams are not by themselves sufficient to drive acceleration, which may be due to the lack of pre-cluster convection.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Just-in-Time Compilation and Link-Time Optimization for OpenMP Target Offloading

Following the mass adoption of external accelerators for high performance computing, the overall performance of many applications has become increasingly dependent on relatively small accelerated kernels. As static analysis is fundamentally limited by dynamic values and external definitions, standard ahead-of-time compilation is not always sufficient to achieve the best performance. Furthermore, many users looking to port an existing application to run on an external accelerator will not want to fundamentally restructure their programs. These and other problems can be addressed through both link-time optimization (LTO) and just-in-time (JIT) compilation, but until now had sparse and inconsistent support from the compiler. In this work, we present a new compilation method that enables device-side LTO as well as a transparent JIT compilation tool-chain for OpenMP target offloading. Our contributions include an entirely new device linking and embedding scheme to enable LTO as well as a novel JIT engine to efficiently optimize OpenMP offloading regions at run-time. We also introduce a persistent caching system to improve end-to-end runtime using the JIT engine and minimize kernel launching overheads. We measure the performance of our LTO and JIT implementation via several real-world scientific applications. With our optimizations we observe significant improvements through LTO on large applications as well as significant end-to-end execution time improvement using JIT.

Tian, Shilei↗

DOE OSTI2024

Light Water Reactor Sustainability Program: Use of Time Distributions to Predict Operator Procedure Performance in Dynamic Human Reliability Analysis

The Human Unimodel for Nuclear Technology to Enhance Reliability (HUNTER) framework affords software capable of conducting human reliability analysis (HRA) using a dynamic approach built around operating procedures (OPs) from nuclear power plants (NPPs). Previous HUNTER reports document the development of this software tool, the coupling of HUNTER to the simulator code, the collection of operator performance data by using simulators to calibrate HUNTER models, and linking HUNTER to probabilistic risk assessment (PRA) software. The present report largely addresses two topics. The first is a new function in HUNTER called the HUNTER Procedure Performance Predictor (P3). HUNTER P3 uses HUNTER’s built in Monte Carlo tools featuring human performance variability to identify potential error traps in procedures. The second topic is time distribution analysis to generate time inputs for dynamic HRA. The current analysis was performed to investigate time distributions for task primitives, which are the minimum task unit of analysis used in dynamic HRA modeling. Using the time distribution data, the elapsed time for human actions in an extended loss of AC power (ELAP) scenario is then investigated. Time data and prediction are essential for modeling procedure performance.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2021

Aquifer Monitoring Using Ambient Seismic Noise Recorded With Distributed Acoustic Sensing (DAS) Deployed on Dark Fiber

Abstract Groundwater is a critical resource for human activities worldwide, and a vital component of many natural ecosystems. However, the state and dynamics of water‐bearing aquifers remain uncertain, mostly due to the paucity of subsurface data at high spatial and temporal resolution. Here, we show that analysis of infrastructure‐generated ambient seismic noise acquired on distributed acoustic sensing (DAS) arrays has potential as a tool to track variations in seismic velocities (d v / v ) caused by groundwater level fluctuations. We analyze 5 months of ambient noise acquired along an unused, 23 km‐long telecommunication fiber‐optic cable in the Sacramento Valley, CA, a so‐called “dark fiber." Three array subsections, ∼6 km apart, are processed and the stretching technique is applied to retrieve daily d v / v beneath each location. Near the Sacramento river, d v / v variations in the order of 2%–3% correlate with precipitation events and fluctuations in river stage of ∼1.5 m. In contrast, regions away (2.5 km) from the river do not experience large d v / v variations. These observations reveal short‐scale spatial variability in aquifer dynamics captured by this approach. Dispersion analysis and surface wave inversion of noise gathers reveal that seismic velocity perturbations occur at depths of 10–30 m. Rock physics modeling confirms that observed d v / v are linked to pore pressure changes at these depths, caused by groundwater table fluctuations. Our results suggest that DAS combined with ambient noise interferometry provides a means of tracking aquifer dynamics at high spatial and temporal resolutions at local to regional scales, relevant for effective groundwater resource management.

58 GEOSCIENCES↗

DOE OSTI2023

Methodology and Tool for the Physical Security Analysis of Micro and Advanced Reactors

This work proposes a dynamic evaluation methodology to relax the conservatism in physical security evaluation, by leveraging an ongoing work in the Light Water Reactor Sustainability pathway. This methodology is implemented in a dynamic risk assessment tool named Event Modeling Risk Assessment using Linked Diagrams (EMRALD). The work extends EMRALD’s capability to support a sandbox feature where analysts can easily create attack scenarios and modify advanced/small modular reactor (A/SMR) security and safety features using templates. This approach saves time and cost since the analysis does not require creating detailed computer-aided design models, as is commonly required in commercial force-on-force software tools. EMRALD is completely free to use at https://emraldapp.inl.gov. We have developed basic templates including physical barriers, intrusion sensors, physical areas, and safety actions, that can be downloaded from EMRALD’s GitHub site: https://github.com/idaholab/EMRALD. These templates use generic data commonly used for training purposes, which do not reflect any actual operating nuclear reactor. Users may adjust the data in the templates with their own dataset and/or create new templates in EMRALD. The proposed methodology combines security and safety by assessing sabotage effects up to the radiological consequence to the public instead of merely the core damage state. This practice follows the industry standard for advanced non-light-water reactors currently proposed for endorsement by the Nuclear Regulatory Commission. The combination of security and safety is expressed in an achievability-consequence chart. EMRALD can be used to generate data for this chart. A hypothetical case study using a representative sodium-cooled fast reactor (SFR) facility is presented in this report to demonstrate this methodology. This case study does not contain any actual nuclear plant information. This work will benefit A/SMR vendors and utilities to implement security by design during the reactor design iteration phase, such that they do not have to perform upgrades and retrofits to the reactor after it is installed to improve its physical protection system. The tool may also be used to analyze domestic or foreign reactor designs to support the International Nuclear Security Techniques for Advanced Reactors (INSTAR) bilateral missions. Future works are planned to implement the methodology on a reference SFR reactor and a reference high-temperature gas-cooled reactor to obtain insights and lessons-learned for the A/SMR community.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Weakly solvating ester electrolyte for high voltage sodium-ion batteries

Ethyl acetate (EA) was identified as a promising electrolyte solvent for sodium-ion batteries (SIBs), exhibiting low viscosity, cost-effectiveness, and low toxicity. Despite a significant portion of aggregation being linked to the weak solvation of Na + /EA as revealed by molecular dynamics (MD) simulations, pulsed-field gradient nuclear magnetic resonance (pfg-NMR) analysis identified a noteworthy Na+ diffusion coefficient of 3.95×10 -10 m 2 s -1 at 25°C in the presence of 1 m NaPF 6 salt. Employing fluoroethylene carbonate (FEC) as a film-forming additive to create electrode-electrolyte interphase, this electrolyte surprisingly made ~210 mAh Na 0.97 Ca 0.03 [Mn 0.39 Fe 0.31 Ni 0.22 Zn 0.08 ]O 2 (NCMFNZO)/hard carbon (HC) pouch cells achieve a lengthy cycling lifetime of 250 cycles with ~80 % capacity retention, cycled up to 4.0 V at 40°C. X-ray photoelectron spectroscopy (XPS) revealed increasing interphasial organic species over cycling, augmenting charge transfer resistance on both cathode and anode, particularly during fast charging or low temperatures (<10°C), promoting Na plating. Finally, gas chromatography-mass spectrometry combined with density functional theory identified CO 2 as the major gas generated from charged cathode/electrolyte interactions, exhibiting temperature/voltage dependence.

25 ENERGY STORAGE↗

DOE OSTI2023

Plant-specific Model and Data Analysis using Dynamic Security Modeling and Simulation

The requirements for U.S. nuclear power plants to maintain a large on-site physical security force contribute to their high operational costs. The cost of maintaining the current physical security posture is approximately 10% of the overall operation and maintenance budget for commercial nuclear power plants. The goal of the Light Water Reactor Sustainability (LWRS) program’s physical security pathway is to develop tools, methods, and technologies and provide the technical basis for an optimized physical security posture. The conservatisms built into current security postures may be analyzed and minimized in order to reduce security costs while still ensuring adequate security and operational safety. The research performed at Idaho National Laboratory within LWRS program’s physical security pathway has successfully developed a dynamic force-on-force modeling framework using various computer simulation tools and integrating them with the dynamic assessment Event Modeling Risk Assessment using Linked Diagrams (EMRALD) tool. This document provides an update on the progress in applying a dynamic computational framework that links results from a commercially available force-on-force simulation tool, a commercially available thermal-hydraulic tool, and EMRALD to an operating commercial nuclear power plant. This report is only a summary of the progress and does not contain specific modeling results as those contain sensitive security information. This process of including plant procedures and multiple analysis results is being called Modeling and Analysis for Safety Security using Dynamic EMRALD Framework or MASS-DEF. Previous reports described how a user could integrate their plant-specific force-on-force models with the dynamic simulation tool EMRALD, model operator actions, integrate with probabilistic risk assessment tools, such as CAFTA (Computer Aided Fault Tree Analysis System) or SAPHIRE (Systems Analysis Programs for Hands-on Integrated Reliability Evaluations), and with thermal-hydraulic tools, such as RELAP-5. Previous reports applied various combinations of available simulations codes with EMRALD using generic plant models to demonstrate how to perform the analysis. This report documents the results of applying the dynamic computational framework to an actual nuclear facility using their security scenarios and timelines. This report does not contain any plant's sensitive information and/or Safeguards Information. The purpose of this study was to verify that results achieved using generic models are similar to actual plant results and to refine our guidance on the use of the framework. This assessment enables further analysis, such as what-if scenarios and staff-reduction evaluation, thereby optimizing physical security at plants.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Linking classical PRA models to a dynamic PRA

Here, this paper presents a series of methods designed to incorporate classical Probabilistic Risk Assessment (PRA) models such as Event Trees (ETs) and Fault Trees (FTs) into dynamic PRA. In contrast to classical PRA, dynamic PRA couples stochastic methods with system simulators to determine the risks associated with complex systems such as nuclear power plants. Compared with classical PRA methods, they can evaluate with higher resolution the safety impact of timing and sequencing of events on the progression of the accident. As part of a dynamic PRA analysis, it is not uncommon that parts of the system to be analyzed might not require a computationally expensive simulation model. These parts could be in fact modeled by employing classical PRA models (e.g., a FT). Here, we present a set of methods and tools that can be used to link the most common classical PRA models (ETs, FTs, reliability block diagrams and Markov models) to simulation codes such as RELAP5-3D: creating a “hybrid PRA.” In order to show the potential of such an hybrid PRA we employ this method to verify ET modeling assumptions (e.g., success criteria) using a large break loss of coolant accident initiating event as a test case. In this respect, we link a set of FTs from the original PRA to the RELAP5-3D code and perform a hybrid PRA. The FTs are employed to model the control logic of several safety systems and to propagate component failures throughout the system. Provided the generated dynamic PRA data, we show how conservative assumptions in the original PRA can be identified and how such original PRA can be modified by updating success criteria captured by the set of RELAP5-3D simulation runs.

97 - MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Life-Cycle Assessment Integration into Scalable Open-Source Numerical Models (LiAISON) for Prospective Impact Analysis of Novel Technologies

Decarbonizing the industrial sector is a significant challenge in achieving a net-zero greenhouse gas (GHG) emissions economy by 2050 and the Paris Agreement, i.e., a global climate change mitigation target of achieving a maximum average temperature change potential of 1.5 Degrees Celsius or less by 2100 with respect to pre-industrial levels. In the United States (US), the industrial sector accounts for 23% of total GHG emissions and is home to a number of hard-to-electrify activities. The chemicals subsector has the single largest subsector emissions profile after direct emissions from fossil fuel combustion and leakage from fossil fuel distribution systems. Within the chemicals subsector, many processes depend on hydrogen or ammonia precursors. Decarbonizing these two commodities would contribute significantly to decarbonizing the industrial sector as hydrogen could also be used for low carbon steel production (e.g., hydrogen-based direct reduction of iron) and other industrial applications. Emerging technologies require the application of prospective life cycle assessment (LCA), which can account for technology (foreground) scaling and process improvements via learning-by-doing, among others. In many cases, the future system context (background) in which the technologies are assumed to operate in is equally relevant. Background scenarios generated by integrated assessment models (IAM) can coherently incorporate potential future dynamics of the energy-climate-human-land system. Further, IAM scenarios are harmonized across socioeconomic and climate change mitigation pathways, which facilitates the comparability of prospective LCAs using different IAMs. We introduce an open source prospective LCA framework, the Life-cycle Assessment Integration into Scalable Open-source Numerical models (LiAISON), to analyze the non-linear relationships between technology foreground and the future energy system background across a series of midpoint and resource use metrics. The integration of LCA and IAM data is achieved using prospective environmental Impact assessment (PREMISE). We showcase it by assessing two Power-to-Hydrogen (PtH2) processes, namely Solid Oxide Electrolysis (SOE) and Polymer Electrolyte Membrane Electrolysis (PEME). We compare the technologies to a baseline of hydrogen production via natural gas-based Steam Methane Reforming (SMR) in a US context of multiple energy system and climate change mitigation futures. Besides providing an analysis that specifies the LCA results ranges with temporal and geospatial explicitness across the two technologies, metrics, and impact assessment methods, this research also aims to establish a base framework that can be expanded to use other IAM generated scenarios and US open-source life cycle inventory (LCI) databases. We find that the temporal environmental performance of either technology or their difference to SMR is directly influenced by the underlying background dynamics. Additionally we compare our results by linking two other prospective models with LiAISON - GCAM (Global Change Assessment Model) and ReEDS (Regional Energy Deployment System) to analyze the effect of changing background scenarios using varying predictions in life cycle analysis.

decarbonizing↗

DOE OSTI2024

Towards Prospective LCA Using Life-Cycle Assessment Integration into Scalable Open-Source Numerical Models (LiAISON) Framework for Analyzing Emerging Low-Carbon Technologies

Decarbonizing the industrial sector is a significant challenge in achieving a net-zero greenhouse gas (GHG) emissions economy by 2050 and the Paris Agreement, i.e., a global climate change mitigation target of achieving a maximum average temperature change potential of 1.5 Degrees Celsius or less by 2100 with respect to pre-industrial levels. In the United States (US), the industrial sector accounts for 23% of total GHG emissions and is home to a number of hard-to-electrify activities. The chemicals subsector has the single largest subsector emissions profile after direct emissions from fossil fuel combustion and leakage from fossil fuel distribution systems. Within the chemicals subsector, many processes depend on hydrogen or ammonia precursors. Decarbonizing these two commodities would contribute significantly to decarbonizing the industrial sector as hydrogen could also be used for low carbon steel production (e.g., hydrogen-based direct reduction of iron) and other industrial applications. Emerging technologies require the application of prospective life cycle assessment (LCA), which can account for technology (foreground) scaling and process improvements via learning-by-doing, among others. In many cases, the future system context (background) in which the technologies are assumed to operate in is equally relevant. Background scenarios generated by integrated assessment models (IAM) can coherently incorporate potential future dynamics of the energy-climate-human-land system. Further, IAM scenarios are harmonized across socioeconomic and climate change mitigation pathways, which facilitates the comparability of prospective LCAs using different IAMs. We introduce an open source prospective LCA framework, the Life-cycle Assessment Integration into Scalable Open-source Numerical models (LiAISON), to analyze the non-linear relationships between technology foreground and the future energy system background across a series of midpoint and resource use metrics The integration of LCA and IAM data is achieved using prospective environmental Impact assessment (PREMISE). We showcase it by assessing two Power-to-Hydrogen (PtH2) processes, namely Solid Oxide Electrolysis (SOE) and Polymer Electrolyte Membrane Electrolysis (PEME). We compare the technologies to a baseline of hydrogen production via natural gas-based Steam Methane Reforming (SMR) in a US context of multiple energy system and climate change mitigation futures. Besides providing an analysis that specifies the LCA results ranges with temporal and geospatial explicitness across the two technologies, metrics, and impact assessment methods, this research also aims to establish a base framework that can be expanded to use other IAM generated scenarios and US open-source life cycle inventory (LCI) databases. We find that the temporal environmental performance of either technology or their difference to SMR is directly influenced by the underlying background dynamics. Additionally we compare our results by linking two other prospective models with LiAISON - GCAM(Global Change Assessment Model) and ReEDS (Regional Energy Deployment System) to analyze the effect of changing background scenarios using varying predictions in life cycle analysis.

emissions↗

DOE OSTI2026

Link statistics of dislocation network during strain hardening

Dislocations are line defects in crystals that multiply and self-organize into a complex network during strain hardening. The length of dislocation links, connecting neighboring nodes within this network, contains crucial information about the evolving dislocation microstructure. By analyzing data from Discrete Dislocation Dynamics (DDD) simulations in face-centered cubic (fcc) Cu, we characterize the statistical distribution of link lengths of dislocation networks during strain hardening on individual slip systems. Here, our analysis reveals that link lengths on active slip systems follow a double-exponential distribution, while those on inactive slip systems conform to a single-exponential distribution. The distinctive long tail observed in the double-exponential distribution is attributed to the stress-induced bowing out of long links on active slip systems, a feature that disappears upon removal of the applied stress. We further demonstrate that both observed link length distributions can be explained by extending a one-dimensional Poisson process to include different growth functions. Specifically, the double-exponential distribution emerges when the growth rate for links exceeding a critical length becomes super-linear, which aligns with the physical phenomenon of long links bowing out under stress. This work advances our understanding of dislocation microstructure evolution during strain hardening and elucidates the underlying physical mechanisms governing its formation.

Crystal plasticity↗