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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Performing In Situ Closed-Cell Gas Reactions in the Transmission Electron Microscope

Gas reactions studied by in situ electron microscopy can be used to capture the real-time morphological and microchemical transformations of materials at length scales down to the atomic level. In situ closed-cell gas reaction (CCGR) studies performed using (scanning) transmission electron microscopy (STEM) can separate and identify localized dynamic reactions, which are extremely challenging to capture using other characterization techniques. For these experiments, we used a CCGR holder that utilizes microelectromechanical systems (MEMS)-based heating microchips (hereafter referred to as "E-chips"). The experimental protocol described here details the method for performing in situ gas reactions in dry and wet gases in an aberration-corrected STEM. This method finds relevance in many different materials systems, such as catalysis and high-temperature oxidation of structural materials at atmospheric pressure and in the presence of various gases with or without water vapor. Here, several sample preparation methods are described for various material form factors. During the reaction, mass spectra obtained with a residual gas analyzer (RGA) system with and without water vapor further validates gas exposure conditions during reactions. Integrating an RGA with an in situ CCGR-STEM system can, therefore, provide critical insight to correlate gas composition with the dynamic surface evolution of materials during reactions. In situ/operando studies using this approach allow for detailed investigation of the fundamental reaction mechanisms and kinetics that occur at specific environmental conditions (time, temperature, gas, pressure), in real-time, and at high spatial resolution.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2013

The effect of head size/shape, miscentering, and bowtie filter on peak patient tissue doses from modern brain perfusion 256-slice CT: How can we minimize the risk for deterministic effects?

Purpose: To determine patient-specific absorbed peak doses to skin, eye lens, brain parenchyma, and cranial red bone marrow (RBM) of adult individuals subjected to low-dose brain perfusion CT studies on a 256-slice CT scanner, and investigate the effect of patient head size/shape, head position during the examination and bowtie filter used on peak tissue doses. Methods: The peak doses to eye lens, skin, brain, and RBM were measured in 106 individual-specific adult head phantoms subjected to the standard low-dose brain perfusion CT on a 256-slice CT scanner using a novel Monte Carlo simulation software dedicated for patient CT dosimetry. Peak tissue doses were compared to corresponding thresholds for induction of cataract, erythema, cerebrovascular disease, and depression of hematopoiesis, respectively. The effects of patient head size/shape, head position during acquisition and bowtie filter used on resulting peak patient tissue doses were investigated. The effect of eye-lens position in the scanned head region was also investigated. The effect of miscentering and use of narrow bowtie filter on image quality was assessed. Results: The mean peak doses to eye lens, skin, brain, and RBM were found to be 124, 120, 95, and 163 mGy, respectively. The effect of patient head size and shape on peak tissue doses was found to be minimal since maximum differences were less than 7%. Patient head miscentering and bowtie filter selection were found to have a considerable effect on peak tissue doses. The peak eye-lens dose saving achieved by elevating head by 4 cm with respect to isocenter and using a narrow wedge filter was found to approach 50%. When the eye lies outside of the primarily irradiated head region, the dose to eye lens was found to drop to less than 20% of the corresponding dose measured when the eye lens was located in the middle of the x-ray beam. Positioning head phantom off-isocenter by 4 cm and employing a narrow wedge filter results in a moderate reduction of signal-to-noise ratio mainly to the peripheral region of the phantom. Conclusions: Despite typical peak doses to skin, eye lens, brain, and RBM from the standard low-dose brain perfusion 256-slice CT protocol are well below the corresponding thresholds for the induction of erythema, cataract, cerebrovascular disease, and depression of hematopoiesis, respectively, every effort should be made toward optimization of the procedure and minimization of dose received by these tissues. The current study provides evidence that the use of the narrower bowtie filter available may considerably reduce peak absorbed dose to all above radiosensitive tissues with minimal deterioration in image quality. Considerable reduction in peak eye-lens dose may also be achieved by positioning patient head center a few centimeters above isocenter during the exposure.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Assessing corporate project impacts in changeable contexts: A human rights perspective

Project-level impact assessment was originally conceived as a snapshot taken in advance of project implementation, contrasting current conditions with a likely future scenario involving a variety of predicted impacts. Current best practice guidance has encouraged a shift towards longitudinal assessments from the pre-project stage through the implementation and operating phases. Experience and study show, however, that assessment of infrastructure-intensive projects rarely endures past the project's construction phase. Negative consequences for environmental, social and health outcomes have been documented. Such consequences clarify the pressing need for longitudinal assessment in each of these domains, with human rights impact assessment (HRIA) as an umbrella over, and critical augmentation of, environmental, social and health assessments. Project impacts on human rights are more closely linked to political, economic and other factors beyond immediate effects of a company's policy and action throughout the project lifecycle. Delineating these processes requires an adequate framework, with strategies for collecting longitudinal data, protocols that provide core information for impact assessment and guidance for adaptive mitigation strategies as project-related effects change over time. This article presents general principles for the design and implementation of sustained, longitudinal HRIA, based on experience assessing and responding to human rights impact in a uranium mining project in Malawi. The case study demonstrates the value of longitudinal assessment both for limiting corporate risk and improving human welfare. - Graphical abstract: Assessing changes in human rights condition as affected by both project and context, over time. - Highlights: • Corporate capital projects affect human rights in myriad ways. • Ongoing, longitudinal impact assessment techniques are needed. • We present an approach for conducting longitudinal human rights impact assessment. • Our methodology allows distinguishing corporate impacts from contextual changes. • Promptly observing context changes and impacts enables companies to react nimbly.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Greenhouse-gas forced changes in the Atlantic meridional overturning circulation and related worldwide sea-level change

Abstract The effect of anthropogenic climate change in the ocean is challenging to project because atmosphere-ocean general circulation models (AOGCMs) respond differently to forcing. This study focuses on changes in the Atlantic Meridional Overturning Circulation (AMOC), ocean heat content ( $$\Delta$$ Δ OHC), and the spatial pattern of ocean dynamic sea level ( $$\Delta \zeta$$ Δ ζ ). We analyse experiments following the FAFMIP protocol, in which AOGCMs are forced at the ocean surface with standardised heat, freshwater and momentum flux perturbations, typical of those produced by doubling $$\hbox {CO}_{{2}}$$ CO 2 . Using two new heat-flux-forced experiments, we find that the AMOC weakening is mainly caused by and linearly related to the North Atlantic heat flux perturbation, and further weakened by a positive coupled heat flux feedback. The quantitative relationships are model-dependent, but few models show significant AMOC change due to freshwater or momentum forcing, or to heat flux forcing outside the North Atlantic. AMOC decline causes warming at the South Atlantic-Southern Ocean interface. It does not strongly affect the global-mean vertical distribution of $$\Delta$$ Δ OHC, which is dominated by the Southern Ocean. AMOC decline strongly affects $$\Delta \zeta$$ Δ ζ in the North Atlantic, with smaller effects in the Southern Ocean and North Pacific. The ensemble-mean $$\Delta \zeta$$ Δ ζ and $$\Delta$$ Δ OHC patterns are mostly attributable to the heat added by the flux perturbation, with smaller effects from ocean heat and salinity redistribution. The ensemble spread, on the other hand, is largely due to redistribution, with pronounced disagreement among the AOGCMs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Can environmental impact assessments alone conserve freshwater fish biota? Review of the Chilean experience

Chile was one of many countries that initiated environmental impact assessments in the 1990s, and has relied on their use for species conservation and territorial planning without the use of larger-scale environmental and ecological planning. The capacity of Chile's environmental impact assessment system (SEIA) to evaluate resident freshwater fishes and the potential impacts of water projects and aquaculture activities – two categories of projects that create direct threats to freshwater fishes – are assessed. Of the 3997 such submissions to the SEIA, only 0.6% conducted any freshwater fish assessment, and only 0.1% conducted any quantitative assessment of expected impacts from the associated project. The small number of assessments was characterized by poor study design, inconsistent sampling methodology, and species misidentification. Traditional assessments failed to include freshwater fish ecology in the general assessment framework. The new strategic environmental evaluation system only underscores the need for vastly improved field sampling protocols and assessment methodologies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Human Mobility to Parks Under the COVID-19 Pandemic and Wildfire Seasons in the Western and Central United States

In 2020, people's health suffered a great crisis under the dual effects of the COVID-19 pandemic and the extensive, severe wildfires in the western and central United States. Parks, including city, national, and cultural parks, offer a unique opportunity for people to maintain their recreation behaviors following the social distancing protocols during the pandemic. However, massive forest wildfires in western and central US, producing harmful toxic gases and smoke, pose significant threats to human health and affect their recreation behaviors and mobility to parks. In this study, we employed the geographically and temporally weighted regression (GTWR) Models to investigate how COVID-19 and wildfires jointly shaped human mobility to parks, regarding the number of visits per capita, dwell time, and travel distance to parks, during June - September 2020. We detected strong correlations between visitations and COVID-19 incidence in southern Montana, western Wyoming, Colorado, and Utah before August. However, the pattern was weakened over time, indicating the decreasing trend of the degree of concern regarding the pandemic. Moreover, more park visits and lower dwell time were found in parks further away from wildfires and less air pollution in Washington, Oregon, California, Colorado, and New Mexico, during the wildfire season, suggesting the potential avoidance of wildfires when visiting parks. This study provides important insights on people's responses in recreation and social behaviors when facing multiple severe crises that impact their health and wellbeing, which could support the preparation and mitigation of the health impacts from future pandemics and natural hazards.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

An atomic model of brome mosaic virus using direct electron detection and real-space optimization

Advances in electron cryo-microscopy have enabled structure determination of macromolecules at near-atomic resolution. However, structure determination, even using de novo methods, remains susceptible to model bias and overfitting. Here we describe a complete workflow for data acquisition, image processing, all-atom modelling and validation of brome mosaic virus, an RNA virus. Data were collected with a direct electron detector in integrating mode and an exposure beyond the traditional radiation damage limit. The final density map has a resolution of 3.8 Å as assessed by two independent data sets and maps. We used the map to derive an all-atom model with a newly implemented real-space optimization protocol. The validity of the model was verified by its match with the density map and a previous model from X-ray crystallography, as well as the internal consistency of models from independent maps. This study demonstrates a practical approach to obtain a rigorously validated atomic resolution electron cryo-microscopy structure.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Full-stack Quantification of Variability in Predicting Ion Transport Properties using Machine-learned Interatomic Potentials

Machine-learned interatomic potentials (MLIPs) have become the state-of-the-art for performing accurate, scalable molecular dynamics (MD) simulations. It is therefore crucial to understand and quantify the reliability of MLIPs for downstream property predictions. Uncertainty in predicted properties can arise from limitations in first-principles training data, intrinsic MLIP model errors in representing the data, and the statistical noise introduced during subsequent MD simulations. Using ion transport in Li7P3S11 as a case study, we systematically assess the impact of training set size and selection, neural network stochasticity, and MD sampling statistics on predicted diffusivity and activation energy. We find that when using equivariant MLIP architectures with standard MD protocols, uncertainty arising from MD sampling dominates over model-induced errors. In contrast, MLIP errors relative to the underlying first-principles data are consistently minor. Given this, there are two main routes to improving the accuracy of predictions based on MLIP potentials: adopting higher accuracy reference data generation methods, and improving the MD sampling statistics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Photoluminescence spectra of point defects in semiconductors: Validation of first-principles calculations

Optically and magnetically active point defects in semiconductors are interesting platforms for the development of solid state quantum technologies. Their optical properties are usually probed by measuring photoluminescence spectra, which provide information on excitation energies and on the interaction of electrons with lattice vibrations. We present a combined computational and experimental study of photoluminescence spectra of defects in diamond and SiC, aimed at assessing the validity of theoretical and numerical approximations used in first-principles calculations, including the use of the Franck-Condon principle and the displaced harmonic oscillator approximation. We focus on prototypical examples of solid state qubits, the divacancy centers in SiC and the nitrogen-vacancy in diamond, and we report computed photoluminescence spectra as a function of temperature that are in very good agreement with the measured ones. As expected we find that the use of hybrid functionals leads to more accurate results than semilocal functionals. Interestingly our calculations show that constrained density functional theory (CDFT) and time-dependent hybrid DFT perform equally well in describing the excited state potential energy surface of triplet states; our findings indicate that CDFT, a relatively cheap computational approach, is sufficiently accurate for the calculations of photoluminescence spectra of the defects studied here. Finally, we find that only by correcting for finite-size effects and extrapolating to the dilute limit can one obtain a good agreement between theory and experiment. Our results provide a detailed validation protocol of first-principles calculations of photoluminescence spectra, necessary both for the interpretation of experiments and for robust predictions of the electronic properties of point defects in semiconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2019

XANES and EXAFS of dilute solutions of transition metals at XFELs

This work has demonstrated that X-ray absorption spectroscopy (XAS), both Mn XANES and EXAFS, of solutions with millimolar concentrations of metal is possible using the femtosecond X-ray pulses from XFELs. Mn XAS data were collected using two different sample delivery methods, a Rayleigh jet and a drop-on-demand setup, with varying concentrations of Mn. Here, a new method for normalization of XAS spectra based on solvent scattering that is compatible with data collection from a highly variable pulsed source is described. The measured XANES and EXAFS spectra of such dilute solution samples are in good agreement with data collected at synchrotron sources using traditional scanning protocols. The procedures described here will enable XFEL-based XAS on dilute biological samples, especially metalloproteins, with low sample consumption. Details of the experimental setup and data analysis methods used in this XANES and EXAFS study are presented. This method will also benefit XAS performed at high-repetition-rate XFELs such as the European XFEL, LCLS-II and LCLS-II-HE.

Chatterjee, Ruchira (ORCID:000000020865061X)↗
DOE OSTI2014

TU-A-9A-02: Analysis of Variations in Clinical Doppler Ultrasound Peak Velocity Measurements

Purpose: Doppler ultrasound (US) peak velocity (Vmax) measurements show considerable variations due to intrinsic spectral broadening with different scanning techniques, machines and manufacturers. We developed a semi-automated Vmax estimation method and used this method to investigate the performance of a US system for clinical Doppler Vmax measurement. Methods: Semi-automated Vmax is defined as the velocity at which the computed mean spectral profile falls to within 1 background standard deviation of the background mean. GE LOGIQ E9 system with 9L and ML6-15 probes were studied with steady flow (5.3 – 12.5 ml/s) in a Gammex OPTIMIZER 1425A phantom. All Doppler spectra were acquired by 1 operator at the distal end of 5 mm angular tube using a modified clinical carotid artery protocol. Repeatability and variation of Vmax to scanning parameters and probes were analyzed and reported as percentage, i.e. (max-min)/mean. Results: Vmax estimation had good repeatability (3.1% over 6 days for 9L, and 3.6% for ML6-15). For 9L probe, varying gain, compression, scale, SV depth and length, and frequency had minimal impact on Vmax (all variations less than 4.0%). Beam steering had slightly higher influence (largest variations across flow rates were 4.9% for 9L and 6.9% for ML6-15). For both probes, Doppler angle had the greatest effect on Vmax. Percentage increase of Vmax was largely independent of actual flow rates. For Doppler angle varied from 30 to 60°, Vmax increased 24% for 9L, and 20% for ML6-15. Vmax measured by ML6-15 were lower than that by 9L at each Doppler angle with differences less than 5%. Conclusion: The proposed Vmax estimation method is shown to be a useful tool to evaluate clinical Doppler US system performance. For the tested system and probes, Doppler angle had largest impact in measured Vmax.

42 ENGINEERING↗
DOE OSTI2016

SU-F-J-32: Do We Need KV Imaging During CBCT Based Patient Set-Up for Lung Radiation Therapy?

Purpose: To evaluate the role of 2D kilovoltage (kV) imaging to complement cone beam CT (CBCT) imaging in a shift threshold based image guided radiation therapy (IGRT) strategy for conventional lung radiotherapy. Methods: A retrospective study was conducted by analyzing IGRT couch shift trends for 15 patients that received lung radiation therapy to evaluate the benefit of performing orthogonal kV imaging prior to CBCT imaging. Herein, a shift threshold based IGRT protocol was applied, which would mandate additional CBCT verification if the applied patient shifts exceeded 3 mm to avoid intraobserver variability in CBCT registration and to confirm table shifts. For each patient, two IGRT strategies: kV + CBCT and CBCT alone, were compared and the recorded patient shifts were categorized into whether additional CBCT acquisition would have been mandated or not. The effectiveness of either strategy was gauged by the likelihood of needing additional CBCT imaging for accurate patient set-up. Results: The use of CBCT alone was 6 times more likely to require an additional CBCT than KV+CBCT, for a 3 mm shift threshold (88% vs 14%). The likelihood of additional CBCT verification generally increased with lower shift thresholds, and was significantly lower when kV+CBCT was used (7% with 5 mm shift threshold, 36% with 2 mm threshold), than with CBCT alone (61% with 5 mm shift threshold, 97% with 2 mm threshold). With CBCT alone, treatment time increased by 2.2 min and dose increased by 1.9 cGy per fraction on average due to additional CBCT with a 3mm shift threshold. Conclusion: The benefit of kV imaging to screen for gross misalignments led to more accurate CBCT based patient localization compared with using CBCT alone. The subsequently reduced need for additional CBCT verification will minimize treatment time and result in less overall patient imaging dose.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-F-T-72: Experimental Determination of the Positionuncertainties for ROOS Ionization Chambers in Clinical Electron Beams

Purpose: National and international dosimetry protocols assume a position accuracy for ionization chambers of less than 0.2mm. To follow this precept the manufacturer PTW-Freiburg introduced a positioning assistance system (TRUFIX) for their particular ion chambers. Aim of this study is an experimental investigation of the positioning uncertainties for ROOS-type ionization chambers. Methods: For all measurements a linear accelerator Elekta Synergie was used. The experiments were performed in a water-phantom. To collimate the electron beam a 10×10cm{sup 2} applicator was installed. All measured depth dose curves were normalized to their maximum. In all cases the TRUFIX system was applied for chamber positioning. For the first measurement series, to determine the positioning reproducibility of a ROOS chamber, one person placed the chamber three times in a 6 MeV electron beam. The mean value of this three measurements was the reference for further six random persons who repeated this procedure. The results were compared for different depths (R{sub 50}, z{sub ref} and R{sub p}). To investigate the impact of different individual chambers of the same type 10 different ROOS chambers were placed by the same person in a 6, 12 and 18MeV electron beam and the measured reference depths z{sub ref} were compared. Results: The absolute positioning reproducibility is less than 0.1mm for the same person. The positioning uncertainties are increasing up to +/−0.3mm if different persons perform the chamber’s positioning within the water phantom. The comparison of the 10 different ROOS chambers resulted in reference depths z{sub ref} with deviations in the range of +/−0.45mm for all energies. Conclusion: The position accuracy of 0.2mm can be fulfilled with the TRUFIX system. The comparison of the 10 different ROOS ionization chambers showed noticeable deviations in the determined reference depth. The impact of a positioning uncertainty of about 0.3–0.4mm on the total perturbation correction will be considered.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Laser induced damage in coatings for cryogenic Yb:YAG active mirror amplifiers

We report results of a study of the laser induced damage threshold (LIDT) behavior of ion beam sputtered H f O 2 / S i O 2 multilayer coatings on Yb:YAG using 1-on-1 and N-on-1 test protocols. The tests were conducted at ambient, vacuum, and cryogenic conditions using 280 ps pulses at λ <#comment/> = 1030 n m . The 1-on-1 LIDT of antireflection (AR) stacks is found to be only slightly reduced under vacuum and cryogenic conditions, while that of high reflectivity (HR) stacks is insensitive to environmental conditions within the uncertainty of the measurements. Cryogenic N-on-1 tests show the LIDT of the HR coating is almost the same as in the 1-on-1 tests. Conversely, the cryogenic N-on-1 test of the AR coating shows damage at ∼ <#comment/> 13 J / c m 2 , a fluence lower than the 20.4 J / c m 2 of 1-on-1 tests. The AR damage behavior is found to be affected by imperfections at the Yb:YAG surface. These findings show that high surface quality is required to increase energy extraction from active mirror laser amplifiers.

Wang, Hanchen↗
DOE OSTI2012

Evaluation of Arctic Broadband Surface Radiation Measurements

The Arctic is a challenging environment for making in-situ radiation measurements. A standard suite of radiation sensors is typically designed to measure the total, direct and diffuse components of incoming and outgoing broadband shortwave (SW) and broadband thermal infrared, or longwave (LW) radiation. Enhancements can include various sensors for measuring irradiance in various narrower bandwidths. Many solar radiation/thermal infrared flux sensors utilize protective glass domes and some are mounted on complex mechanical platforms (solar trackers) that rotate sensors and shading devices that track the sun. High quality measurements require striking a balance between locating sensors in a pristine undisturbed location free of artificial blockage (such as buildings and towers) and providing accessibility to allow operators to clean and maintain the instruments. Three significant sources of erroneous data include solar tracker malfunctions, rime/frost/snow deposition on the instruments and operational problems due to limited operator access in extreme weather conditions. In this study, a comparison is made between the global and component sum (direct [vertical component] + diffuse) shortwave measurements. The difference between these two quantities (that theoretically should be zero) is used to illustrate the magnitude and seasonality of radiation flux measurement problems. The problem of rime/frost/snow deposition is investigated in more detail for one case study utilizing both shortwave and longwave measurements. Solutions to these operational problems are proposed that utilize measurement redundancy, more sophisticated heating and ventilation strategies and a more systematic program of operational support and subsequent data quality protocols.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2004

Lunar and Planetary Science XXXV: Astrobiology: Analogs and Applications to the Search for Life

The session "Astrobiology: Analogs and Applications to the Search for Life" included the folowing reports:The Search for Life on Mars Using Macroscopically Visible Microbial Mats (Stromatolites) in 3.5/3.3 Ga Cherts from the Pilbara in Australia and Barberton in South Africa as Analogues; Life in a Mars Analog: Microbial Activity Associated with Carbonate Cemented Lava Breccias from NW Spitsbergen; Groundwater-fed Iron-rich Microbial Mats in a Freshwater Creek: Growth Cycles and Fossilization Potential of Microbial Features; Episodic Fossilization of Microorganisms on an Annual Timescale in an Anthropogenically Modified Natural Environment: Geochemical Controls and Implications for Astrobiology; Proterozoic Microfossils and Their Implications for Recognizing Life on Mars; Microbial Alteration of Volcanic Glass in Modern and Ancient Oceanic Crust as a Proxy for Studies of Extraterrestrial Material ; Olivine Alteration on Earth and Mars; Searching for an Acidic Aquifer in the R!o Tinto Basin. First Geobiology Results of MARTE Project; In-Field Testing of Life Detection Instruments and Protocols in a Mars Analogue Arctic Environment; Habitability of the Shallow Subsurface on Mars: Clues from the Meteorites; Mars Analog Rio Tinto Experiment (MARTE): 2003 Drilling Campaign to Search for a Subsurface Biosphere at Rio Tinto Spain; Characterization of the Organic Matter in an Archean Chert (Warrawoona, Australia); and The Solfatara Crater, Italy: Characterization of Hydrothermal Deposits, Biosignatures and Their Astrobiological Implication.

Lunar and Planetary Institute↗
NASA NTRS2003

Using Simulations to Investigate Decision Making in Airline Operations

This paper examines a range of methods to collect data for the investigation of decision-making in airline Operations Control Centres (OCCs). A study was conducted of 52 controllers in five OCCs of both domestic and international airlines in the Asia-Pacific region. A range of methods was used including: surveys, interviews, observations, simulations, and think-aloud protocol. The paper compares and evaluates the suitability of these techniques for gathering data and provides recommendations on the application of simulations. Keywords Data Collection, Decision-Making, Research Methods, Simulation, Think-Aloud Protocol.

Bruce, Peter J.↗