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At least 469 records · Page 26

Time-dependent density functional theory of charge, energy, and spin transport, and quantum continuum mechanics (Final Report)

The overarching goal of this project, which unfolded over a period of seventeen years, including two no-cost extensions in the last two years, was to extend and deepen our ability to use time-dependent density functional theory and related theoretical methods for the description of the transport of charge, spin, or energy in quantum electronic systems at the nanoscale. The output of our efforts is contained in 52 papers, listed below, which we have published since 2006. There have also been many presentations at international conferences, workshops, colloquia and seminars. This body of work has been carried out with the essential input of 8 postdoctoral students (who were supported by the grant) and several external senior collaborators and their postdocs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Pyrolyzer Assisted Vapor Transport Deposition of Antimony-Doped Cadmium Telluride

In this study, we developed a new method for in situ Sb doping of CdTe thin films combining vapor transport deposition with a Group V pyrolyzer to address Sb doping concentration and doping efficiency. The Sb doped CdSeTe (CdSeTe:Sb) films were deposited in solar cell structures under variations of Sb dopant source heater, vapor pyrolyzer temperature, and Cd vapor excess. Results indicate that although these parameters do not affect the CdTe morphology or crystal structure, they critically influence doping efficiency and trap concentration. Capacitance-voltage measurements show that a higher dopant heater (TD) or pyrolyzer (TP) temperature leads to higher net carrier concentration, achieving a net carrier concentration of 1016 cm-3 and 20% doping efficiency with a TD/TP combination of 600 degrees C/1100 degrees C. By tuning the Cd/Sb flux ratio during CdSeTe:Sb deposition, the lowest defect concentration is achieved at Cd/Sb of 1.4:1, which produced the best VOC CdSeTe:Sb cell. This demonstrates a path to produce high net carrier concentration polycrystalline CdTe thin film with a low concentration of dopant-induced defects.

14 SOLAR ENERGY↗

Desalination metamodels and a framework for cross-comparative performance simulations

There is an opportunity to save energy and reduce operational expenses when choosing a suitable desalination method aided by computational modeling. Existing models are not conducive to generalized comparisons between different desalination methods. Therefore, the work in this study developed metamodels for six desalination methods, grouped them into thermal and molecular transport families, and validated their predictive performance within 9% difference from published data. This validated framework allowed comparisons of desalination methods at their prescribed ranges of operational conditions that they were designed for. These conditions specify feed salinity ranges of 1.6 to 2.4 g/kg for Capacitive Deionization and Reverse Osmosis (RO), 2.8 to 4.2 g/kg for Electrodialysis, 28 to 42 g/kg for Thermovapor Compression and Humidification-Dehumidification, and 37 to 55 g/kg for Multi-Effect Distillation (MED). Despite different operational conditions, all models exhibit non-linear, positive correlation between energy consumption and system size in response to feed salinity and production rate. The framework is also employed in a cross-comparative analysis between MED and RO whose results suggest that energy intensity for MED is an order of magnitude greater than RO for the same operational conditions, but actual operational costs are comparable. Overall, the framework is ready for deployment in case studies of actual desalination plants.

42 ENGINEERING↗

Analysis of spent nuclear fuel multipurpose canister dynamics during rail transportation

The primary mode of spent nuclear fuel transportation within the United States will be by railcar. One such system is the Atlas railcar, which is designed to transport 17 different spent nuclear fuel cask systems, including bare fuel systems and canister fuel systems. In the latter configuration, multipurpose canisters containing spent nuclear fuel may be placed within an overpack for storage, or within a cask for transportation. Compared to bare fuel systems, canister fuel systems have additional degrees of freedom for motion during transportation, because clearance between the cask and canister allows for some motion of the canister to occur relative to the cask. This work investigates the effect of canister motion on the shock and vibration imparted to the spent nuclear fuel within. Structural dynamic analyses have been conducted to identify the effects of canister to cask clearance, presence and type of dunnage, and loading direction and frequency. This modeling study calculates anticipated cask motion, canister motion, and spent nuclear fuel structural dynamic response to normal conditions of transportation railcar motion using finite element analysis methods that were developed to model the rail segment of the ENSA/DOE (Equipos Nucleares S.A., U.S. Department of Energy) multimodal transportation test of 2017.

SNF, UNF, LS-DYNA, dynamics, kinematics, shock, vi↗

Coarse-grained methods for heterogeneous vesicles with phase-separated domains: Elastic mechanics of shape fluctuations, plate compression, and channel insertion

We develop coarse-grained particle approaches for studying the elastic mechanics of vesicles with heterogeneous membranes having phase-separated domains. We perform simulations both of passive shape fluctuations and of active systems where vesicles are subjected to compression between two plates or subjected to insertion into narrow channels. Analysis methods are developed for mapping particle configurations to continuum fields with spherical harmonics representations. Heterogeneous vesicles are found to exhibit rich behaviors where the heterogeneity can amplify surface two-point correlations, reduce resistance during compression, and augment vesicle transport times in channels. The developed methods provide general approaches for characterizing the mechanics of coarse-grained heterogeneous systems taking into account the roles of thermal fluctuations, geometry, and phase separation.

97 MATHEMATICS AND COMPUTING↗

Thermalization at low temperatures via weakly damped multisite baths

We study the thermalization properties of one-dimensional open quantum systems coupled to baths at their boundary. The baths are driven to their thermal states via Lindblad operators, while the system undergoes Hamiltonian dynamics. We specifically consider multisite baths and investigate the extent to which the late-time steady state resembles a Gibbs state at some controllable temperature set by the baths. We study three models: a noninteracting fermion model accessible via free-fermion technology, and two interacting models, the XZ model and the chiral clock model, which are accessible via tensor network methods. We show that, by tuning towards the weak coupling and slow relaxation limits, one can engineer low temperatures in the bulk of the system provided the bath size is big enough. Here, we use this capability to study energy transport in the XZ model at lower temperatures than previously reported. Our work paves the way for future studies of interacting open quantum systems at low temperatures.

1-dimensional spin chains↗

Space to Air High-Altitude Region Adjoint Neutron Transport

Neutrons from an atmospheric nuclear explosion can be detected by sensors in orbit. Current tools for characterizing the neutron energy spectrum assume a known source and use forward transport to recreate the detector response. In realistic scenarios the true source is unknown, making this an inefficient, iterative approach. In contrast, the adjoint approach directly solves for the source spectrum, enabling source reconstruction. The time–energy fluence at the satellite and adjoint transport equation allow a Monte Carlo method to characterize the neutron source’s energy spectrum directly in a new model: the Space to High-Altitude Region Adjoint (SAHARA) model. A new adjoint source event estimator was developed in SAHARA to find feasible solutions to the neutron transport problem given the constraints of the adjoint environment. This work explores SAHARA’s development and performance for mono-energetic and continuous neutron energy sources. In general, the identified spectra were shifted towards energies approximately 5% lower than the true source spectra, but SAHARA was able to capture the correct spectral shapes. Continuous energy sources, including real-world sources Fat Man and Little Boy, resulted in identifiable spectra that could have been produced by the same distribution as the true sources as demonstrated by two-dimensional (2D) Kolmogorov–Smirnov tests.

LaMere, Zachary W.↗

The Transient Multi-Level method for Monte Carlo reactor statics calculations

The Transient Multi-Level (TML) method is applied to a time-dependent Monte Carlo transport solver to offload some of the computational burden of the expensive Monte Carlo solve to lower-order Coarse Mesh Finite Difference (CMFD) and Exact Point Kinetics Equations (EPKE) solvers via factorization of the neutron flux at the transport and CMFD levels using the Predictor Corrector Quasi-Static Method (PCQM). The Monte Carlo transient is solved by a modified fission source iteration scheme that introduces a single transient source bank. The method is implemented in the production-level Monte Carlo code, Shift, and verified with prescribed reactivity ramps from the two-dimensional version of the C5G7-TD reactor benchmark. The results show that, as compared to other quasi-static methods, the TML reduces the stochastic noise inherent to the transient Monte Carlo solver by factors of ~2 to 6 for various norm comparisons of the reactor power amplitude. Finally, the TML additionally reduces the number of Monte Carlo evaluations needed to simulate the transient, leading to roughly an order of magnitude improvement in CPU time relative to the standard PCQM for the problems tested.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Monte Carlo Transport: Computational Physics Summer Workshop [Slides]

In general, Monte Carlo methods simulate large numbers of random trials in order to observe numerical behavior of systems described by probabilistic behavior. In radiation transport, pseudo-random number generators are used to randomly sample individual particle lives. Information about the particles are tallied.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Validation of galvanomagnetic and thermomagnetic transport measurements using Standard Reference Material 3451

In the “method of four coefficients,” electrical resistivity (ρ), Seebeck coefficient (S), Hall coefficient (RH), and Nernst coefficient (Q) of a material are measured and typically fit or modeled with theoretical expressions based on Boltzmann transport theory to glean experimental insights into features of electronic structure and/or charge carrier scattering mechanisms in materials. Although well-defined and readily available reference materials exist for validating measurements of ρ and S, none currently exists for R H or Q. We show that measurements of all four transport coefficients—ρ, S, R H , and Q—can be validated using a single reference sample, namely, the low-temperature Seebeck coefficient Standard Reference Material® (SRM) 3451 (composition Bi 2 Te 3+x ) available from the National Institute for Standards and Technology (NIST) without the need for inter-laboratory sample exchange. Here, R H and Q data for NIST SRM 3451 reported here for the temperature range 80–400 K complement the data already available for ρ and S and will therefore be of interest to researchers desiring to validate new or existing galvanomagnetic and thermomagnetic transport properties measurement systems.

47 OTHER INSTRUMENTATION↗

Comparison of Silicon Decarbonization Methods to Reduce Process Emissions and Energy Consumption

The demand for silicon is rising due to its use in solar cells, electronics, and alloying as part of the green transition. However, these products require silicon metal (metallurgical grade silicon, >98% Si) as their main raw material before undergoing further chemical refining, usually via gas phase in methods such as the Siemens process. Silicon metal is currently produced in a submerged arc furnace via carbothermic reduction of quartz, which results in 10-12 tCO2/tSi. More than 40% of these emissions are process emissions, meaning they do not include contributions from electricity generation or transport. This talk will discuss promising methods to reduce or eliminate these process emissions. These include the use of biocarbon and carbon capture, aluminothermic reduction, electrochemical reduction with molten salts, and use of hydrogen in a modified Siemens process. Biocarbon and carbon capture is a straightforward method to reduce the net carbon emissions of the process, but long-term sustainable production of high-quality charcoal is a challenge. Aluminothermic reduction makes good use of aluminum byproducts such as dross but is perhaps limited in its applications to aluminum-silicon alloy products. Electrochemical reduction is promising as a method of producing high purity Si from quartz, without further need for the Siemens process, but is still in early stages of research and slow processing times are a concern. Finally, the use of hydrogen in a modified Siemens process would also result in a high purity Si product from quartz, however the process has considerable logistical challenges with corrosive and unstable gases at high temperatures. This talk will further expand on the potential merits and challenges of each method, while comparing their potential to reduce emissions and/or energy consumption while meeting global demand.

decarbonization↗

2017 Puget Sound Regional Travel Study

# 2017 Puget Sound Regional Travel Study The 2017 Puget Sound Regional Travel Study collected household- and person-level activity and travel pattern information from residents throughout the Puget Sound Regional Council's four-county region in Washington State. It followed the [2014-2015 Puget Sound Regional Travel Study](https://www.nrel.gov/transportation/secure-transportation-data/tsdc-puget-sound-travel-study), starting a planned six-year data collection that includes 2019 and 2021. The multiyear program's goal is to maintain an updated source of household travel behavior data that: - Supports modeling and planning needs - Facilitates trend analysis over time - Allows for regular study design updates to integrate evolving data collection methods and emerging travel behaviors and transportation issues. ## Data Collection Agency The Puget Sound Regional Council conducted the study. ## Methodology The 2017 study featured both the design and administration of a one-day household travel diary (approximately 80% of households before data cleaning) and a seven-day smartphone global positioning system (GPS) diary (approximately 20% of households before data cleaning). It combined data collection methods, including smartphone, online, and telephone. The survey design included several stages to recruit and collect data about households, their members, and their travel behaviors during the assigned travel period. ## Survey Records Survey records include a total of 6,254 participants. ## More Information For more information, see the [survey documentation](https://www.nrel.gov/media/docs/libraries/tsdc/zip/tsdc-2017-puget-sound-travel-study-documentation.zip?sfvrsn=45991f2f_1). ## Transportation Data The data set contains a demographic and socioeconomic composition of 6,254 people from 3,285 households in the Puget Sound regional area, as well as detailed information on the travel behavior of each household for a designated 24-hour period. The survey logged over 508 thousand vehicle miles of travel by participants during 52,492 trips. Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

2017 Puget Sound Regional Travel Study

# 2017 Puget Sound Regional Travel Study The 2017 Puget Sound Regional Travel Study collected household- and person-level activity and travel pattern information from residents throughout the Puget Sound Regional Council's four-county region in Washington State. It followed the [2014-2015 Puget Sound Regional Travel Study](https://www.nrel.gov/transportation/secure-transportation-data/tsdc-puget-sound-travel-study), starting a planned six-year data collection that includes 2019 and 2021. The multiyear program's goal is to maintain an updated source of household travel behavior data that: - Supports modeling and planning needs - Facilitates trend analysis over time - Allows for regular study design updates to integrate evolving data collection methods and emerging travel behaviors and transportation issues. ## Data Collection Agency The Puget Sound Regional Council conducted the study. ## Methodology The 2017 study featured both the design and administration of a one-day household travel diary (approximately 80% of households before data cleaning) and a seven-day smartphone global positioning system (GPS) diary (approximately 20% of households before data cleaning). It combined data collection methods, including smartphone, online, and telephone. The survey design included several stages to recruit and collect data about households, their members, and their travel behaviors during the assigned travel period. ## Survey Records Survey records include a total of 6,254 participants. ## More Information For more information, see the [survey documentation](https://www.nrel.gov/media/docs/libraries/tsdc/zip/tsdc-2017-puget-sound-travel-study-documentation.zip?sfvrsn=45991f2f_1). ## Transportation Data The data set contains a demographic and socioeconomic composition of 6,254 people from 3,285 households in the Puget Sound regional area, as well as detailed information on the travel behavior of each household for a designated 24-hour period. The survey logged over 508 thousand vehicle miles of travel by participants during 52,492 trips. Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

2017 Puget Sound Regional Travel Study

# 2017 Puget Sound Regional Travel Study The 2017 Puget Sound Regional Travel Study collected household- and person-level activity and travel pattern information from residents throughout the Puget Sound Regional Council's four-county region in Washington State. It followed the [2014-2015 Puget Sound Regional Travel Study](https://www.nrel.gov/transportation/secure-transportation-data/tsdc-puget-sound-travel-study), starting a planned six-year data collection that includes 2019 and 2021. The multiyear program's goal is to maintain an updated source of household travel behavior data that: - Supports modeling and planning needs - Facilitates trend analysis over time - Allows for regular study design updates to integrate evolving data collection methods and emerging travel behaviors and transportation issues. ## Data Collection Agency The Puget Sound Regional Council conducted the study. ## Methodology The 2017 study featured both the design and administration of a one-day household travel diary (approximately 80% of households before data cleaning) and a seven-day smartphone global positioning system (GPS) diary (approximately 20% of households before data cleaning). It combined data collection methods, including smartphone, online, and telephone. The survey design included several stages to recruit and collect data about households, their members, and their travel behaviors during the assigned travel period. ## Survey Records Survey records include a total of 6,254 participants. ## More Information For more information, see the [survey documentation](https://www.nrel.gov/media/docs/libraries/tsdc/zip/tsdc-2017-puget-sound-travel-study-documentation.zip?sfvrsn=45991f2f_1). ## Transportation Data The data set contains a demographic and socioeconomic composition of 6,254 people from 3,285 households in the Puget Sound regional area, as well as detailed information on the travel behavior of each household for a designated 24-hour period. The survey logged over 508 thousand vehicle miles of travel by participants during 52,492 trips. Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

2017 Puget Sound Regional Travel Study

# 2017 Puget Sound Regional Travel Study The 2017 Puget Sound Regional Travel Study collected household- and person-level activity and travel pattern information from residents throughout the Puget Sound Regional Council's four-county region in Washington State. It followed the [2014-2015 Puget Sound Regional Travel Study](https://www.nrel.gov/transportation/secure-transportation-data/tsdc-puget-sound-travel-study), starting a planned six-year data collection that includes 2019 and 2021. The multiyear program's goal is to maintain an updated source of household travel behavior data that: - Supports modeling and planning needs - Facilitates trend analysis over time - Allows for regular study design updates to integrate evolving data collection methods and emerging travel behaviors and transportation issues. ## Data Collection Agency The Puget Sound Regional Council conducted the study. ## Methodology The 2017 study featured both the design and administration of a one-day household travel diary (approximately 80% of households before data cleaning) and a seven-day smartphone global positioning system (GPS) diary (approximately 20% of households before data cleaning). It combined data collection methods, including smartphone, online, and telephone. The survey design included several stages to recruit and collect data about households, their members, and their travel behaviors during the assigned travel period. ## Survey Records Survey records include a total of 6,254 participants. ## More Information For more information, see the [survey documentation](https://www.nrel.gov/media/docs/libraries/tsdc/zip/tsdc-2017-puget-sound-travel-study-documentation.zip?sfvrsn=45991f2f_1). ## Transportation Data The data set contains a demographic and socioeconomic composition of 6,254 people from 3,285 households in the Puget Sound regional area, as well as detailed information on the travel behavior of each household for a designated 24-hour period. The survey logged over 508 thousand vehicle miles of travel by participants during 52,492 trips. Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

2017 Puget Sound Regional Travel Study

# 2017 Puget Sound Regional Travel Study The 2017 Puget Sound Regional Travel Study collected household- and person-level activity and travel pattern information from residents throughout the Puget Sound Regional Council's four-county region in Washington State. It followed the [2014-2015 Puget Sound Regional Travel Study](https://www.nrel.gov/transportation/secure-transportation-data/tsdc-puget-sound-travel-study), starting a planned six-year data collection that includes 2019 and 2021. The multiyear program's goal is to maintain an updated source of household travel behavior data that: - Supports modeling and planning needs - Facilitates trend analysis over time - Allows for regular study design updates to integrate evolving data collection methods and emerging travel behaviors and transportation issues. ## Data Collection Agency The Puget Sound Regional Council conducted the study. ## Methodology The 2017 study featured both the design and administration of a one-day household travel diary (approximately 80% of households before data cleaning) and a seven-day smartphone global positioning system (GPS) diary (approximately 20% of households before data cleaning). It combined data collection methods, including smartphone, online, and telephone. The survey design included several stages to recruit and collect data about households, their members, and their travel behaviors during the assigned travel period. ## Survey Records Survey records include a total of 6,254 participants. ## More Information For more information, see the [survey documentation](https://www.nrel.gov/media/docs/libraries/tsdc/zip/tsdc-2017-puget-sound-travel-study-documentation.zip?sfvrsn=45991f2f_1). ## Transportation Data The data set contains a demographic and socioeconomic composition of 6,254 people from 3,285 households in the Puget Sound regional area, as well as detailed information on the travel behavior of each household for a designated 24-hour period. The survey logged over 508 thousand vehicle miles of travel by participants during 52,492 trips. Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

2017 Puget Sound Regional Travel Study

# 2017 Puget Sound Regional Travel Study The 2017 Puget Sound Regional Travel Study collected household- and person-level activity and travel pattern information from residents throughout the Puget Sound Regional Council's four-county region in Washington State. It followed the [2014-2015 Puget Sound Regional Travel Study](https://www.nrel.gov/transportation/secure-transportation-data/tsdc-puget-sound-travel-study), starting a planned six-year data collection that includes 2019 and 2021. The multiyear program's goal is to maintain an updated source of household travel behavior data that: - Supports modeling and planning needs - Facilitates trend analysis over time - Allows for regular study design updates to integrate evolving data collection methods and emerging travel behaviors and transportation issues. ## Data Collection Agency The Puget Sound Regional Council conducted the study. ## Methodology The 2017 study featured both the design and administration of a one-day household travel diary (approximately 80% of households before data cleaning) and a seven-day smartphone global positioning system (GPS) diary (approximately 20% of households before data cleaning). It combined data collection methods, including smartphone, online, and telephone. The survey design included several stages to recruit and collect data about households, their members, and their travel behaviors during the assigned travel period. ## Survey Records Survey records include a total of 6,254 participants. ## More Information For more information, see the [survey documentation](https://www.nrel.gov/media/docs/libraries/tsdc/zip/tsdc-2017-puget-sound-travel-study-documentation.zip?sfvrsn=45991f2f_1). ## Transportation Data The data set contains a demographic and socioeconomic composition of 6,254 people from 3,285 households in the Puget Sound regional area, as well as detailed information on the travel behavior of each household for a designated 24-hour period. The survey logged over 508 thousand vehicle miles of travel by participants during 52,492 trips. Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

2017 Puget Sound Regional Travel Study

# 2017 Puget Sound Regional Travel Study The 2017 Puget Sound Regional Travel Study collected household- and person-level activity and travel pattern information from residents throughout the Puget Sound Regional Council's four-county region in Washington State. It followed the [2014-2015 Puget Sound Regional Travel Study](https://www.nrel.gov/transportation/secure-transportation-data/tsdc-puget-sound-travel-study), starting a planned six-year data collection that includes 2019 and 2021. The multiyear program's goal is to maintain an updated source of household travel behavior data that: - Supports modeling and planning needs - Facilitates trend analysis over time - Allows for regular study design updates to integrate evolving data collection methods and emerging travel behaviors and transportation issues. ## Data Collection Agency The Puget Sound Regional Council conducted the study. ## Methodology The 2017 study featured both the design and administration of a one-day household travel diary (approximately 80% of households before data cleaning) and a seven-day smartphone global positioning system (GPS) diary (approximately 20% of households before data cleaning). It combined data collection methods, including smartphone, online, and telephone. The survey design included several stages to recruit and collect data about households, their members, and their travel behaviors during the assigned travel period. ## Survey Records Survey records include a total of 6,254 participants. ## More Information For more information, see the [survey documentation](https://www.nrel.gov/media/docs/libraries/tsdc/zip/tsdc-2017-puget-sound-travel-study-documentation.zip?sfvrsn=45991f2f_1). ## Transportation Data The data set contains a demographic and socioeconomic composition of 6,254 people from 3,285 households in the Puget Sound regional area, as well as detailed information on the travel behavior of each household for a designated 24-hour period. The survey logged over 508 thousand vehicle miles of travel by participants during 52,492 trips. Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗