Results for “behavior modeling” — Page 82

DOE OSTI2025

2013-2014 Greater Fairbanks, Alaska, Transportation Survey

# 2013–2014 Greater Fairbanks, Alaska, Transportation Survey The 2013–2014 Greater Fairbanks Transportation Survey obtained behavior data for regional travel demand modeling. The planning region in Alaska comprised the North Star Borough—known as the PM2.5 nonattainment region—and included the cities of Fairbanks and North Pole. ## Data Collection Agency The Alaska Department of Transportation and Public Facilities conducted the survey. ## Methodology Data collection occurred in two phases: the first in fall 2013 and the second in winter 2014. The first phase employed address-based sampling to recruit more than 1,700 households for a one-day personal travel survey, and a sub-sample participated with global position system (GPS) and on-board diagnostic (OBD) loggers installed in their vehicles (282 vehicles) for one week. The purpose of phase one was to better understand the impact of vehicle emissions on air quality in the PM2.5 nonattainment region. Many of the households participating in the vehicle GPS/OBD portion of phase one were asked to participate in phase two. ## Drive Cycle Processing and Filtering NREL has developed a GPS data filtration routine to filter erroneous data points in individual drive cycles sourced from GPS devices mounted in vehicles. Second-by-second drive cycle data collected from GPS-instrumented vehicles during this survey have passed through NREL's drive cycle processing and filtering routines. ## Survey Records Survey records include 135 households. ## More Information For more information about the survey, see the [Greater Fairbanks Transportation Survey Final Report](https://www.nrel.gov/media/docs/libraries/tsdc/greater-fairbanks-transportation-survey-final-report.pdf?sfvrsn=16ecd45b_1). ## Transportation Data For details on available travel survey data and variable definitions, see the [data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/akdot_data_dictionary.pdf?sfvrsn=16778e11_1). NREL-generated drive cycle data are also available for this survey. For details on available data and variable definitions, see the [drive cycle data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/drive_cycles_data_dictionary.pdf?sfvrsn=7de7e888_1). Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

2013-2014 Greater Fairbanks, Alaska, Transportation Survey

# 2013–2014 Greater Fairbanks, Alaska, Transportation Survey The 2013–2014 Greater Fairbanks Transportation Survey obtained behavior data for regional travel demand modeling. The planning region in Alaska comprised the North Star Borough—known as the PM2.5 nonattainment region—and included the cities of Fairbanks and North Pole. ## Data Collection Agency The Alaska Department of Transportation and Public Facilities conducted the survey. ## Methodology Data collection occurred in two phases: the first in fall 2013 and the second in winter 2014. The first phase employed address-based sampling to recruit more than 1,700 households for a one-day personal travel survey, and a sub-sample participated with global position system (GPS) and on-board diagnostic (OBD) loggers installed in their vehicles (282 vehicles) for one week. The purpose of phase one was to better understand the impact of vehicle emissions on air quality in the PM2.5 nonattainment region. Many of the households participating in the vehicle GPS/OBD portion of phase one were asked to participate in phase two. ## Drive Cycle Processing and Filtering NREL has developed a GPS data filtration routine to filter erroneous data points in individual drive cycles sourced from GPS devices mounted in vehicles. Second-by-second drive cycle data collected from GPS-instrumented vehicles during this survey have passed through NREL's drive cycle processing and filtering routines. ## Survey Records Survey records include 135 households. ## More Information For more information about the survey, see the [Greater Fairbanks Transportation Survey Final Report](https://www.nrel.gov/media/docs/libraries/tsdc/greater-fairbanks-transportation-survey-final-report.pdf?sfvrsn=16ecd45b_1). ## Transportation Data For details on available travel survey data and variable definitions, see the [data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/akdot_data_dictionary.pdf?sfvrsn=16778e11_1). NREL-generated drive cycle data are also available for this survey. For details on available data and variable definitions, see the [drive cycle data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/drive_cycles_data_dictionary.pdf?sfvrsn=7de7e888_1). Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

2013-2014 Greater Fairbanks, Alaska, Transportation Survey

# 2013–2014 Greater Fairbanks, Alaska, Transportation Survey The 2013–2014 Greater Fairbanks Transportation Survey obtained behavior data for regional travel demand modeling. The planning region in Alaska comprised the North Star Borough—known as the PM2.5 nonattainment region—and included the cities of Fairbanks and North Pole. ## Data Collection Agency The Alaska Department of Transportation and Public Facilities conducted the survey. ## Methodology Data collection occurred in two phases: the first in fall 2013 and the second in winter 2014. The first phase employed address-based sampling to recruit more than 1,700 households for a one-day personal travel survey, and a sub-sample participated with global position system (GPS) and on-board diagnostic (OBD) loggers installed in their vehicles (282 vehicles) for one week. The purpose of phase one was to better understand the impact of vehicle emissions on air quality in the PM2.5 nonattainment region. Many of the households participating in the vehicle GPS/OBD portion of phase one were asked to participate in phase two. ## Drive Cycle Processing and Filtering NREL has developed a GPS data filtration routine to filter erroneous data points in individual drive cycles sourced from GPS devices mounted in vehicles. Second-by-second drive cycle data collected from GPS-instrumented vehicles during this survey have passed through NREL's drive cycle processing and filtering routines. ## Survey Records Survey records include 135 households. ## More Information For more information about the survey, see the [Greater Fairbanks Transportation Survey Final Report](https://www.nrel.gov/media/docs/libraries/tsdc/greater-fairbanks-transportation-survey-final-report.pdf?sfvrsn=16ecd45b_1). ## Transportation Data For details on available travel survey data and variable definitions, see the [data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/akdot_data_dictionary.pdf?sfvrsn=16778e11_1). NREL-generated drive cycle data are also available for this survey. For details on available data and variable definitions, see the [drive cycle data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/drive_cycles_data_dictionary.pdf?sfvrsn=7de7e888_1). Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

2013-2014 Greater Fairbanks, Alaska, Transportation Survey

# 2013–2014 Greater Fairbanks, Alaska, Transportation Survey The 2013–2014 Greater Fairbanks Transportation Survey obtained behavior data for regional travel demand modeling. The planning region in Alaska comprised the North Star Borough—known as the PM2.5 nonattainment region—and included the cities of Fairbanks and North Pole. ## Data Collection Agency The Alaska Department of Transportation and Public Facilities conducted the survey. ## Methodology Data collection occurred in two phases: the first in fall 2013 and the second in winter 2014. The first phase employed address-based sampling to recruit more than 1,700 households for a one-day personal travel survey, and a sub-sample participated with global position system (GPS) and on-board diagnostic (OBD) loggers installed in their vehicles (282 vehicles) for one week. The purpose of phase one was to better understand the impact of vehicle emissions on air quality in the PM2.5 nonattainment region. Many of the households participating in the vehicle GPS/OBD portion of phase one were asked to participate in phase two. ## Drive Cycle Processing and Filtering NREL has developed a GPS data filtration routine to filter erroneous data points in individual drive cycles sourced from GPS devices mounted in vehicles. Second-by-second drive cycle data collected from GPS-instrumented vehicles during this survey have passed through NREL's drive cycle processing and filtering routines. ## Survey Records Survey records include 135 households. ## More Information For more information about the survey, see the [Greater Fairbanks Transportation Survey Final Report](https://www.nrel.gov/media/docs/libraries/tsdc/greater-fairbanks-transportation-survey-final-report.pdf?sfvrsn=16ecd45b_1). ## Transportation Data For details on available travel survey data and variable definitions, see the [data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/akdot_data_dictionary.pdf?sfvrsn=16778e11_1). NREL-generated drive cycle data are also available for this survey. For details on available data and variable definitions, see the [drive cycle data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/drive_cycles_data_dictionary.pdf?sfvrsn=7de7e888_1). Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

2013-2014 Greater Fairbanks, Alaska, Transportation Survey

# 2013–2014 Greater Fairbanks, Alaska, Transportation Survey The 2013–2014 Greater Fairbanks Transportation Survey obtained behavior data for regional travel demand modeling. The planning region in Alaska comprised the North Star Borough—known as the PM2.5 nonattainment region—and included the cities of Fairbanks and North Pole. ## Data Collection Agency The Alaska Department of Transportation and Public Facilities conducted the survey. ## Methodology Data collection occurred in two phases: the first in fall 2013 and the second in winter 2014. The first phase employed address-based sampling to recruit more than 1,700 households for a one-day personal travel survey, and a sub-sample participated with global position system (GPS) and on-board diagnostic (OBD) loggers installed in their vehicles (282 vehicles) for one week. The purpose of phase one was to better understand the impact of vehicle emissions on air quality in the PM2.5 nonattainment region. Many of the households participating in the vehicle GPS/OBD portion of phase one were asked to participate in phase two. ## Drive Cycle Processing and Filtering NREL has developed a GPS data filtration routine to filter erroneous data points in individual drive cycles sourced from GPS devices mounted in vehicles. Second-by-second drive cycle data collected from GPS-instrumented vehicles during this survey have passed through NREL's drive cycle processing and filtering routines. ## Survey Records Survey records include 135 households. ## More Information For more information about the survey, see the [Greater Fairbanks Transportation Survey Final Report](https://www.nrel.gov/media/docs/libraries/tsdc/greater-fairbanks-transportation-survey-final-report.pdf?sfvrsn=16ecd45b_1). ## Transportation Data For details on available travel survey data and variable definitions, see the [data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/akdot_data_dictionary.pdf?sfvrsn=16778e11_1). NREL-generated drive cycle data are also available for this survey. For details on available data and variable definitions, see the [drive cycle data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/drive_cycles_data_dictionary.pdf?sfvrsn=7de7e888_1). Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

2013-2014 Greater Fairbanks, Alaska, Transportation Survey

# 2013–2014 Greater Fairbanks, Alaska, Transportation Survey The 2013–2014 Greater Fairbanks Transportation Survey obtained behavior data for regional travel demand modeling. The planning region in Alaska comprised the North Star Borough—known as the PM2.5 nonattainment region—and included the cities of Fairbanks and North Pole. ## Data Collection Agency The Alaska Department of Transportation and Public Facilities conducted the survey. ## Methodology Data collection occurred in two phases: the first in fall 2013 and the second in winter 2014. The first phase employed address-based sampling to recruit more than 1,700 households for a one-day personal travel survey, and a sub-sample participated with global position system (GPS) and on-board diagnostic (OBD) loggers installed in their vehicles (282 vehicles) for one week. The purpose of phase one was to better understand the impact of vehicle emissions on air quality in the PM2.5 nonattainment region. Many of the households participating in the vehicle GPS/OBD portion of phase one were asked to participate in phase two. ## Drive Cycle Processing and Filtering NREL has developed a GPS data filtration routine to filter erroneous data points in individual drive cycles sourced from GPS devices mounted in vehicles. Second-by-second drive cycle data collected from GPS-instrumented vehicles during this survey have passed through NREL's drive cycle processing and filtering routines. ## Survey Records Survey records include 135 households. ## More Information For more information about the survey, see the [Greater Fairbanks Transportation Survey Final Report](https://www.nrel.gov/media/docs/libraries/tsdc/greater-fairbanks-transportation-survey-final-report.pdf?sfvrsn=16ecd45b_1). ## Transportation Data For details on available travel survey data and variable definitions, see the [data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/akdot_data_dictionary.pdf?sfvrsn=16778e11_1). NREL-generated drive cycle data are also available for this survey. For details on available data and variable definitions, see the [drive cycle data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/drive_cycles_data_dictionary.pdf?sfvrsn=7de7e888_1). Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

2013-2014 Greater Fairbanks, Alaska, Transportation Survey

# 2013–2014 Greater Fairbanks, Alaska, Transportation Survey The 2013–2014 Greater Fairbanks Transportation Survey obtained behavior data for regional travel demand modeling. The planning region in Alaska comprised the North Star Borough—known as the PM2.5 nonattainment region—and included the cities of Fairbanks and North Pole. ## Data Collection Agency The Alaska Department of Transportation and Public Facilities conducted the survey. ## Methodology Data collection occurred in two phases: the first in fall 2013 and the second in winter 2014. The first phase employed address-based sampling to recruit more than 1,700 households for a one-day personal travel survey, and a sub-sample participated with global position system (GPS) and on-board diagnostic (OBD) loggers installed in their vehicles (282 vehicles) for one week. The purpose of phase one was to better understand the impact of vehicle emissions on air quality in the PM2.5 nonattainment region. Many of the households participating in the vehicle GPS/OBD portion of phase one were asked to participate in phase two. ## Drive Cycle Processing and Filtering NREL has developed a GPS data filtration routine to filter erroneous data points in individual drive cycles sourced from GPS devices mounted in vehicles. Second-by-second drive cycle data collected from GPS-instrumented vehicles during this survey have passed through NREL's drive cycle processing and filtering routines. ## Survey Records Survey records include 135 households. ## More Information For more information about the survey, see the [Greater Fairbanks Transportation Survey Final Report](https://www.nrel.gov/media/docs/libraries/tsdc/greater-fairbanks-transportation-survey-final-report.pdf?sfvrsn=16ecd45b_1). ## Transportation Data For details on available travel survey data and variable definitions, see the [data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/akdot_data_dictionary.pdf?sfvrsn=16778e11_1). NREL-generated drive cycle data are also available for this survey. For details on available data and variable definitions, see the [drive cycle data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/drive_cycles_data_dictionary.pdf?sfvrsn=7de7e888_1). Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

CONDENSATION-EVAPORATION MODELING OF DRIFT FROM A MECHANICAL COOLING TOWER

Numerical studyfor investigatingthe phase change behavior of a drift from a mechanical draft cooling tower is presented. A k-ε turbulence model, discrete phase model, species transport equations, and a heat-mass exchange model are solved simultaneouslyto capture the heat and mass transfer effects of a drift condensing and evaporatingeffects. The simulation result is compared to an available real scale test data and its limitation is also discussed. A parametric study is carried out by varying the ambient dry bulb temperature, ambient relative humidity, wind speed, liquid droplet diameter, and the drift amount. It is found that by combining the evaporation and condensation models, a drift phase change phenomena is accurately depicted. A parametric study reveals that wind speed impact is affected by the ambient temperature and the number of liquid droplets and their size play a critical role in the phase change phen

Han, Kai↗

DOE OSTI2026

Floquet operator dynamics and orthogonal polynomials on the unit circle

Operator spreading under stroboscopic time evolution under a unitary is studied. An operator Krylov space is constructed and mapped to orthogonal polynomials on a unit circle (OPUC), as well as to the Krylov space of the edge operator of the Floquet transverse field Ising model with inhomogeneous couplings (ITFIM). The Verblunsky coefficients in the OPUC representation are related to the Krylov angles parametrizing the ITFIM. The relations between the OPUC and spectral functions are summarized and several applications are presented. These include derivation of analytic expressions for the OPUC under persistent m-periodic dynamics, and the numerical construction of the OPUC for autocorrelations of the homogeneous Floquet-Ising model as well as the Z 3 clock model. The numerically obtained Krylov angles of the Z 3 clock model with long-lived period tripled autocorrelations show a spatial periodicity of six, and this observation is used to develop an analytically solvable model for the ITFIM that mimics this behavior.

Floquet systems↗

DOE OSTI2025

Multiphysics Meshfree Degradation Modeling of Energy Storage Materials with Kernel Enrichment

Energy storage materials exhibit strong electro-chemo-mechanical coupling and highly anisotropic material properties, contributing to the formation and propagation of micro-cracking during charge/discharge cycling and ultimately diminishing performance and service life. With microstructural images supplied by the National Renewable Energy Laboratory (NREL), pixel-based meshfree model construction by the reproducing kernel particle method (RKPM) is used to represent the complex material microstructures that dictate the coupled physics of these systems. Traditional electro-chemo-mechanical models rely on mesh-based finite element methods, which can lead to difficulties in meshing such complex geometries and capturing crack propagation due to mesh dependency. The first kernel enrichment discussed will be the interface modified reproducing kernel (IM-RK) [1, 2], constructed by scaling a smooth kernel function with an interface-distance function to achieve strategic discontinuity types (i.e. weak discontinuities for strain discontinuities and strong discontinuities for cracks) and alleviate Gibbs oscillations near these transition zones. The IM-RK is especially useful for areas in which a known discontinuity-type is expected a priori. The second kernel enrichment to be discussed is a neural network-enhanced reproducing kernel (NN-RK) [3, 4], which is introduced to effectively model non-obvious damage and crack propagation in the material microstructures; the location, orientation, and solution transition near a localization are automatically captured by superimposed block-level NN optimizations. This NN enrichment approach allows for effective modeling of localizations via a fixed background discretization, relieving tedious efforts for adaptive refinement in traditional mesh-based methods. Applications to the heterogeneous microstructures of Li-ion battery cathodes will be presented to demonstrate the effectiveness of the proposed methods. NN-RK is additionally used to inform how crack opening and closure in turn affect the electro-chemo-mechanical responses in the material microstructure. Reference: [1] Wang, Y., Baek, J., Tang, Y. et al. "Support vector machine guided reproducing kernel particle method for image-based modeling of microstructures," Comput Mech 73, 907-942 (2024). https://doi.org/10.1007/s00466-023-02394-9. [2] Susuki, K., Allen, J. & Chen, J. S.. "Image-based modeling of coupled electro-chemo-mechanical behavior of Li-ion battery cathode using an interface-modified reproducing kernel particle method," Engineering with Computers (2024). https://doi.org/10.1007/s00366-024-02016-9. [3] Baek, J., Chen, J. S., Susuki, K., "Neural Network enhanced Reproducing Kernel Particle Method for Modeling Localizations," International Journal for Numerical Methods in Engineering, Vol. 123, 4422-4454 (2022). https://doi.org/10.1002/nme.7040.

25 ENERGY STORAGE↗

DOE OSTI2026

Kernel Enriched Meshfree Multiphysics Degradation Modeling of Energy Storage Materials

Energy storage materials exhibit strong electro-chemo-mechanical coupling and highly anisotropic material properties, contributing to the formation and propagation of micro-cracking during charge/discharge cycling and ultimately diminishing performance and service life. With microstructural images supplied by the National Laboratory of the Rockies (NLR), pixel-based meshfree model construction by the reproducing kernel particle method (RKPM) is used to represent the complex material microstructures that dictate the coupled physics of these systems. Traditional electro-chemo-mechanical models rely on mesh-based finite element methods, which can lead to difficulties in meshing such complex geometries and capturing crack propagation due to mesh dependency. The first kernel enrichment discussed will be the interface modified reproducing kernel (IM-RK) [1, 2], constructed by scaling a smooth kernel function with an interface-distance function to achieve strategic discontinuity types (i.e. weak discontinuities for strain discontinuities and strong discontinuities for cracks) and alleviate Gibbs oscillations near these transition zones. The IM-RK is especially useful for areas in which a known discontinuity-type is expected a priori. The second kernel enrichment to be discussed is a neural network-enhanced reproducing kernel (NN-RK) [3, 4], which is introduced to effectively model non-obvious damage and crack propagation in the material microstructures; the location, orientation, and solution transition near a localization are automatically captured by superimposed block-level NN optimizations. This NN enrichment approach allows for effective modeling of localizations via a fixed background discretization, relieving tedious efforts for adaptive refinement in traditional mesh-based methods. Applications to the heterogeneous microstructures of Li-ion battery cathodes will be presented to demonstrate the effectiveness of the proposed methods. NN-RK is additionally used to inform how crack opening and closure in turn affect the electro-chemo-mechanical responses in the material microstructure. References: [1] Wang, Y., Baek, J., Tang, Y. et al. "Support vector machine guided reproducing kernel particle method for image-based modeling of microstructures," Comput Mech 73, 907-942 (2024). https://doi.org/10.1007/s00466-023-02394-9. [2] Susuki, K., Allen, J. & Chen, J. S.. "Image-based modeling of coupled electro-chemo-mechanical behavior of Li-ion battery cathode using an interface-modified reproducing kernel particle method," Engineering with Computers (2024). https://doi.org/10.1007/s00366-024-02016-9. [3] Baek, J., Chen, J. S., Susuki, K., "Neural Network enhanced Reproducing Kernel Particle Method for Modeling Localizations," International Journal for Numerical Methods in Engineering, Vol. 123, 4422-4454 (2022). https://doi.org/10.1002/nme.7040.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Power flow in magnetically insulated transmission lines with ion backscatter effects

Ion backscattering off of surfaces in magnetically insulated transmission lines (MITLs) is often ignored in kinetic simulations of MITL power flow. Backscattering reduces ion current losses and the surface impact heating, which dictates the rate at which surface-adsorbed contaminants are liberated into the anode–cathode gap. Backscatter probabilities are difficult to implement in a kinetic code because there are limited data for incident ion energies less than a few keV. This paper presents an analytic model based on the Rutherford scattering formula that reproduces the measured backscatter probabilities at high incident energies and transitions to the highly reflective behavior expected at low incident energies. The backscatter model is implemented in power flow simulations, which are validated with current loss experiments conducted on the 0.4 TW Mykonos accelerator at Sandia National Laboratories. This simulation setup is then used in a high-current Z-machine shot. In conclusion, backscatter effects are found to be unimportant in the low-current Mykonos regime but significantly reduce current losses at the Z-machine scale.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Application of a Null-Space Monte Carlo Flow Model Set to the Composite Analysis Base Case Fate and Transport Modeling

The Plateau to River Groundwater Model (P2R Model) is a groundwater flow and contaminant fate and transport (F&T) simulation model used to support remedial activities conducted by CH2M HILL Plateau Remediation Company at the Hanford Site in Washington State. Figure 1-1 illustrates the P2R Model extents, discretization, and boundary conditions. The P2R Model is utilized in the Composite Analysis (CA) for the Hanford Site as the computational engine for computing F&T predictions as described in CP-60406, Hanford Site Composite Analysis Technical Approach Description: Groundwater. The model simulates contaminants of concern within the saturated zone of the uppermost aquifer beneath the Central Plateau and downgradient to the Columbia River. CP-57037, Model Package Report for the Plateau to River Model Version 8.3, documents the current version of the P2R Model including a description of the conceptual site model, model development and calibration, and limitations to the model application. The overall objective of the saturated zone modeling effort is to provide a basis for making informed remedial action decisions based on descriptions of current and expected future contaminant concentrations in groundwater at decision points within and downgradient of the Central Plateau of the Hanford Site. Specifically, the purpose of this environmental calculation is to describe the application of the hydraulic property fields and recharge parameters documented in ECF-HANFORD-20-0027, Null Space Monte Carlo Evaluation of the Plateau to River Model, to the CA flow and fate and transport simulation results to quantify the uncertainty in the simulated results due to input parameter selection. Use of numerical groundwater models is always accompanied with uncertainty in the results produced by a model because models are approximations of reality. Thus, by definition, models lack the detail to fully represent observed behavior. Use of numerical techniques, such as a NSMC analysis, can help in identifying and quantifying the potential uncertainties associated with a numerical model such as the P2R Model. The result of NSCM analysis is a set of F&T simulations that provide an estimate of the range of possible outcomes that are used to quantify the uncertainty in simulated concentrations produced using the base case simulations. The simulated concentrations from all simulations will support calculation of the uncertainty of the total dose calculated in a separate calculation.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Accurate prediction of carbon dioxide capture by deep eutectic solvents using quantum chemistry and a neural network

Carbon dioxide (CO 2 ) emissions from fossil fuel combustion are a significant source of greenhouse gas, contributing in a major way to global warming and climate change. Carbon dioxide capture and sequestration is gaining much attention as a potential method for controlling these greenhouse gas emissions. Among the environmentally friendly solvents, deep eutectic solvents (DESs) have demonstrated the potential capability for carbon capture. To establish a theoretical framework for DES activity, thermodynamics modeling and solubility predictions are significant factors to anticipate and understand the system behavior. Here, in this study, we combine the COSMO-RS model with machine learning techniques to predict the solubility of CO 2 in various deep eutectic solvents. A comprehensive data set was established comprising 1973 CO 2 solubility data points in 132 different DESs at a variety of temperatures, pressures, and DES molar ratios. This data set was then utilized for the further verification and development of the COSMO-RS model. The CO 2 solubility (ln(x CO 2 )) in DESs calculated with the COSMO-RS model differs significantly from the experiment with an average absolute relative deviation (AARD) of 23.4%. A multilinear regression model was developed using the COSMO-RS predicted solubility and a temperature-pressure dependent parameter, which improved the AARD to 12%. Finally, a machine learning model using COSMO-RS-derived features was developed based on an artificial neural network algorithm. The results are in excellent agreement with the experimental CO 2 solubilities, with an AARD of only 2.72%. The ML model will be a potentially useful tool for the design and selection of DESs for CO 2 capture and utilization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Controls on Barite (BaSO 4 ) Precipitation in Unconventional Reservoirs

Barite (BaSO 4 ) precipitation is one of the most ubiquitous examples of secondary sulfate mineral scaling in shale oil and gas reservoirs. Often, a suite of chemical additives is used during fracturing operations to inhibit the accumulation of mineral scales, though their efficacy is widely varied and poorly understood. This study combines experimental data and multi-component numerical reactive transport modeling to offer a more comprehensive understanding of the geochemical behavior of barite accumulation in shale matrices under conditions typical of fracturing operations. A variety of additives and conditions are individually tested in batch reactor experiments to identify the factors controlling barite precipitation. Our experimental results demonstrate a pH dependence in the rate of barite precipitation, which we use to develop a predictive model including a pH-dependent term that satisfactorily reproduces our observations. Further, this model is then extended to consider the behavior of three major shale samples of highly variable mineralogy (Eagle Ford, Marcellus, and Barnett). This data-validated model offers a reliable tool to predict and ultimately mitigate against secondary mineral accumulation in unconventional shale reservoirs.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Microstructure-Sensitive Uncertainty Quantification for Crystal Plasticity Finite Element Constitutive Models Using Stochastic Collocation Methods

Uncertainty quantification (UQ) plays a major role in verification and validation for computational engineering models and simulations, and establishes trust in the predictive capability of computational models. In the materials science and engineering context, where the process-structure-property-performance linkage is well known to be the only road mapping from manufacturing to engineering performance, numerous integrated computational materials engineering (ICME) models have been developed across a wide spectrum of length-scales and time-scales to relieve the burden of resource-intensive experiments. Within the structure-property linkage, crystal plasticity finite element method (CPFEM) models have been widely used since they are one of a few ICME toolboxes that allows numerical predictions, providing the bridge from microstructure to materials properties and performances. Several constitutive models have been proposed in the last few decades to capture the mechanics and plasticity behavior of materials. While some UQ studies have been performed, the robustness and uncertainty of these constitutive models have not been rigorously established. In this work, we apply a stochastic collocation (SC) method, which is mathematically rigorous and has been widely used in the field of UQ, to quantify the uncertainty of three most commonly used constitutive models in CPFEM, namely phenomenological models (with and without twinning), and dislocation-density-based constitutive models, for three different types of crystal structures, namely face-centered cubic (fcc) copper (Cu), body-centered cubic (bcc) tungsten (W), and hexagonal close packing (hcp) magnesium (Mg). Our numerical results not only quantify the uncertainty of these constitutive models in stress-strain curve, but also analyze the global sensitivity of the underlying constitutive parameters with respect to the initial yield behavior, which may be helpful for robust constitutive model calibration works in the future.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Discovering mechanisms for materials microstructure optimization via reinforcement learning of a generative model

Abstract The design of materials structure for optimizing functional properties and potentially, the discovery of novel behaviors is a keystone problem in materials science. In many cases microstructural models underpinning materials functionality are available and well understood. However, optimization of average properties via microstructural engineering often leads to combinatorically intractable problems. Here, we explore the use of the reinforcement learning (RL) for microstructure optimization targeting the discovery of the physical mechanisms behind enhanced functionalities. We illustrate that RL can provide insights into the mechanisms driving properties of interest in a 2D discrete Landau ferroelectrics simulator. Intriguingly, we find that non-trivial phenomena emerge if the rewards are assigned to favor physically impossible tasks, which we illustrate through rewarding RL agents to rotate polarization vectors to energetically unfavorable positions. We further find that strategies to induce polarization curl can be non-intuitive, based on analysis of learned agent policies. This study suggests that RL is a promising machine learning method for material design optimization tasks, and for better understanding the dynamics of microstructural simulations.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Strong Hilbert space fragmentation and fractons from subsystem and higher-form symmetries

Here, we introduce a route to Hilbert space fragmentation in high dimensions leveraging the group-word formalism. We show that taking strongly fragmented models in one dimension and “lifting” to higher dimensions using subsystem symmetries can yield strongly fragmented dynamics in higher dimensions, with subdimensional (e.g., lineonic) excitations. This provides a route to higher-dimensional strong fragmentation, and also a route to fractonic behavior. Meanwhile, lifting one-dimensional fragmented models to higher dimensions using higher-form symmetries yields models with topologically robust fragmentation. In three or more spatial dimensions, one can also “mix and match” subsystem and higher-form symmetries, leading to canonical fracton models such as X cube. We speculate that this approach could also yield a route to non-Abelian fractons. These constructions unify a number of phenomena that have been discussed in the literature, as well as furnishing models with unique properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗