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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Investigating the Impact of Temporal and Directional Traffic Distribution on Crash Frequencies

Safety Performance Functions (SPFs) are mathematical models that establish relationships between the frequency of various crash types and site-specific characteristics, serving as essential tools for traffic safety analysis and roadway design. Traditional SPFs, however, often overlook the temporal fluctuations in traffic flow (such as peak-hour surges) and directional imbalances between opposing traffic streams. These traffic patterns can exacerbate congestion, disrupt driver behavior, and create unexpected conflict points, potentially leading to increased crash frequencies and more severe accidents. In light of this gap, this study aims to explore the potential of incorporating K-factors (representing peak-hour traffic proportions) and D-factors (reflecting the imbalance of directional traffic) into the development of SPFs to assess whether these factors can effectively represent the impact of temporal and spatial traffic distribution on roadway safety. Using crash data from Pennsylvania urban-suburban collector roadways, it is found that the D-factor plays a significant role in predicting the frequency of total crashes, fatal + injury crashes, and angle crashes, with positive coefficient signs indicating that higher directional imbalances correspond to increased crash risks. Similarly, the K-factor emerges as a critical predictor for fatal + injury crashes and rear-end crashes, with negative coefficients suggesting that a more pronounced traffic peak is associated with a reduction in expected crash frequencies. These results highlight the importance of accounting for uneven traffic distribution in both time and direction when developing SPFs, offering deeper insights into crash patterns and supporting more effective safety interventions and roadway designs.

Xu, Guanhao [ORNL] (ORCID:0000000214326357)↗
DOE OSTI2021

Axisymmetric Radiative Transfer Models of Kilonovae

The detailed observations of GW170817 proved for the first time directly that neutron star mergers are a major production site of heavy elements. The observations could be fit by a number of simulations that qualitatively agree, but can quantitatively differ (e.g., in total r-process mass) by an order of magnitude. We categorize kilonova ejecta into several typical morphologies motivated by numerical simulations, and apply a radiative transfer Monte Carlo code to study how the geometric distribution of the ejecta shapes the emitted radiation. We find major impacts on both spectra and light curves. The peak bolometric luminosity can vary by two orders of magnitude and the timing of its peak by a factor of five. These findings provide the crucial implication that the ejecta masses inferred from observations around the peak brightness are uncertain by at least an order of magnitude. Mixed two-component models with lanthanide-rich ejecta are particularly sensitive to geometric distribution. A subset of mixed models shows very strong viewing angle dependence due to lanthanide "curtaining," which persists even if the relative mass of lanthanide-rich component is small. The angular dependence is weak in the rest of our models, but different geometric combinations of the two components lead to a highly diverse set of light curves. We identify geometry-dependent P Cygni features in late spectra that directly map out strong lines in the simulated opacity of neodymium, which can help to constrain the ejecta geometry and to directly probe the r-process abundances.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Validation of SOLPS-ITER simulations with kinetic, fluid, and hybrid neutral models for JET-ILW low-confinement mode plasmas

For JET L-mode plasmas in low-recycling conditions (electron temperature at the outer strike point, T e,ot ≳ 30 eV ), SOLPS-ITER simulations agree within the error bars for the experimental profiles at the low-field side (LFS) divertor target. The peak Balmer-α (Dα ) emission in the LFS divertor agrees within the error bars of the KS3 filterscope diagnostic, but is approximately 30% lower than the peak value of the KT1 spectrometer. Simulations have been performed with fluid, kinetic, and hybrid models for the neutrals. The large fluid-kinetic discrepancies of more than a factor 2 are successfully corrected by using a hybrid fluid-kinetic approach, for which kinetic atoms are transferred to the fluid population when the local Knudsen number of the atom becomes smaller than a user-defined transition Knudsen number Kn t . The hybrid-kinetic discrepancies are limited to a few % for Kn t ≤ 100 . When increasing the upstream density to high-recycling conditions, at the onset of detachment ( T e,ot ≈ 5 eV ), the simulations predict more than a factor 2 lower peak ion saturation current to the LFS divertor than the experiments. Also the Dα emission is underpredicted with approximately a factor 2. For these high-recycling conditions, the fluid-kinetic discrepancies are limited to maximum 50%, which are again corrected by using the hybrid approach.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Assessing the reliability of medical resource demand models in the context of COVID-19

Abstract Background Numerous medical resource demand models have been created as tools for governments or hospitals, aiming to predict the need for crucial resources like ventilators, hospital beds, personal protective equipment (PPE), and diagnostic kits during crises such as the COVID-19 pandemic. However, the reliability of these demand models remains uncertain. Methods Demand models typically consist of two main components: hospital use epidemiological models that predict hospitalizations or daily admissions, and a demand calculator that translates the outputs of the epidemiological model into predictions for resource usage. We conducted separate analyses to evaluate each of these components. In the first analysis, we validated various hospital use epidemiological models using a recent validation framework designed for epidemiological models. This allowed us to quantify the accuracy of the models in predicting critical aspects such as the date and magnitude of local COVID-19 peaks, among other factors. In the second analysis, we evaluated a range of demand calculators for ventilators, medical gowns, and COVID-19 test kits. To achieve this, we decoupled these demand calculators from the underlying epidemiological models and provided ground truth data for their inputs. This approach enabled a direct comparison of the demand calculators, comparing them against each other and actual usage data when available. The code is available athttps://doi.org/10.5281/zenodo.13712387. Results Performance varied greatly across the epidemiological models, with greater variability in COVID-19 hospital use predictions than for COVID-19 deaths as analyzed previously. Some models did not have any peaks. Among those that did, the models under-estimated date of peak approximately as often as they over-estimated, but were more likely to under-estimate magnitude of peak, with typical relative errors around 50%. Regarding demand calculator predictions, there was significant variability, including five-fold differences in predictions for gown models. Validation against actual or surrogate usage data illustrated the potential value of demand models while demonstrating their limitations. Conclusions The emerging field of demand modeling holds promise in averting medical resource shortages during future public health emergencies. However, achieving this potential necessitates focused efforts on standardization, transparency, and rigorous model validation before placing reliance on demand models in critical public health decision-making.

Medical Informatics↗
DOE OSTI2023

Feasibility Analysis for the Use of Retrofitted Air-Conditioners Using Thermal Energy Storage (TES) for High Ambient Temperature (HAT) Countries

In high ambient temperature (HAT) countries, summer temperatures exceed 35℃, degrading the performance of air-conditioning systems and straining power grids. In this paper, a feasibility analysis was conducted to investigate potential savings during the peak using latent Thermal Energy Storage (TES) at near room phase-change temperatures, replacing condensers, thus, minimizing temperature lifts. Weather data, building loads, and baseline air-conditioning systems data were gathered for Dubai. A transient vapor-compression model in Modelica was used to compare the COP, total power input and cooling capacity of the air-conditioner at peak hours when ambient temperatures range between 35 – 45 ⁰C versus the TES-Phase-Change Material (PCM) melting temperatures from 22 – 28⁰C. The results indicate that the TES-PCM can enhance the system COP at the peak by a factor 1.4 and 2 for during for outdoor temperatures of 35 – 40⁰C, and 40 – 45⁰C, respectively. Lower melting temperature PCMs were able to reduce the required power input by 30-50%, with more savings occurring at higher temperature days. On the other hand, higher temperature PCMs enhancements were minimal especially at outdoor ambient temperatures ranging between 35 – 40⁰C. Improvements to the cooling capacity range from 8 – 18 % for the outdoor temperature range of 35 – 45 ⁰C. An economic analysis was conducted to find the potential saving in utility costs for 30%, 60%, and 90% of the space cooling demands of Dubai, and find the trade-off points between utility savings and cost of PCM-TES implementation. If the peak loads are to be shifted by 6 hours daily, the percentage utility savings for the city is 18%. Using estimated costs of the PCM-TES, ranging from $200-500/kWh, the daily load shifting hours were estimated to range from 4 hours at the lowest cost systems to 2.5 hours at the highest costs.

25 ENERGY STORAGE↗
DOE OSTI2023

Reflections on bubble walls

We discuss the dynamics of expanding bubble walls in the presence of massive dark photons whose mass changes as they cross the wall. For sufficiently thin walls, we show that there exists a transient kinematic regime characterized by a constant reflection probability of longitudinal — but not transverse — modes. This effect can have important implications for the dynamics of expanding vacuum bubbles in the early Universe. Most notably, it leads to a new source of pressure on the expanding interface, featuring a non-monotonic dependence on the γ-factor of the bubble walls and reaching a peak at intermediate γ-factors that we dub Maximum Dynamic Pressure. When this pressure is large enough to halt the acceleration of the bubble walls, the difference in vacuum energy densities goes into making a fraction of the dark photons relativistic, turning them into dark radiation. If the dark radiation remains relativistic until late times, an observable contribution to ΔNeff is possible for phase transitions with strength α ~ 10 -2 - 10 -1 .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Electromagnetic Signatures from the Tidal Tail of a Black Hole—Neutron Star Merger

Black hole - neutron star (BH-NS) mergers are a major target for ground-based gravitational wave observatories. A merger can also produce an electromagnetic counterpart (a kilonova) if it ejects neutron-rich matter that assembles into heavy elements through r-process nucleosynthesis. We study the kilonova signatures of the unbound dynamical ejecta of a BH-NS merger. We take as our initial state the results from a numerical relativity simulation and then use a general relativistic hydrodynamics code to study the evolution of the ejecta with parameterized r-process heating models. The unbound dynamical ejecta is initially a flattened, directed tidal tail largely confined to a plane. Heating from the r-process inflates the ejecta into a more spherical shape and smooths its small-scale structure, though the ejecta retains its bulk directed motion. We calculate the electromagnetic signatures using a 3D radiative transfer code and a parameterized opacity model for lanthanide-rich matter. The light curve varies with viewing angle because of two effects: asphericity results in brighter emission for orientations with larger projected areas, while Doppler boosting results in brighter emission for viewing angles more aligned with the direction of bulk motion. For typical r-process heating rates, the peak bolometric luminosity varies by a factor of ~3 with orientation while the peak in the optical bands varies by ~3 magnitudes. The spectrum is blueshifted at viewing angles along the bulk motion, which increases the V-band peak magnitude to ~-14 despite the lanthanide-rich composition.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Multidimensional Radiation Hydrodynamics Simulations of Pulsational Pair-instability Supernovae

Stars with masses of 80–130 M ⊙ can encounter pulsational pair-instability at the end of their lives, which triggers consecutive episodes of explosive burning that eject multiple massive shells. Collisions between these shells produce bright transients known as pulsational pair-instability supernovae (PPI SNe) that may explain some extreme supernovae. In this paper, we present the first 2D and 3D radiation hydrodynamics simulations of PPI SNe with the CASTRO code. Radiative cooling causes the collided shells to evolve into thin, dense structures with hot spots that can enhance the peak luminosity of the SN by factors of 2–3. The light curve peaks at 1.9–2.1 × 10 43 erg s -1 for 50 days and then plateaus at 2–3 × 10 42 erg s -1 for 200 days, depending on the viewing angle. The presence of 12 C and 16 O and the absence of 28 Si and 56 Fe in its spectra can uniquely identify this transient as a PPI SN in follow-up observations. Our models suggest that multidimensional radiation hydrodynamics is required to model the evolution and light curves of all shell-collision SNe, such as Type IIne, not just PPI SNe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Electron bunch dynamics and emission in particle-in-cell simulations of relativistic laser–solid interactions: On density artifacts, collisions, and numerical dispersion

Sub-optical-cycle dynamics of dense electron bunches in relativistic-intensity laser–solid interactions lead to the emission of high-order harmonics and attosecond light pulses. The capacity of particle-in-cell simulations to accurately model these dynamics is essential for the prediction of emission properties because the attosecond pulse intensity depends on the electron density distribution at the time of emission and on the temporal distribution of individual electron Lorentz-factors in an emitting electron bunch. Here, we show that in one-dimensional collisionless simulations, the peak density of the emitting electron bunch increases with the increase in the spatial resolution of the simulation grid. When collisions are added to the model, the peak electron density becomes independent of the spatial resolution. Collisions are shown to increase the spread of the peaks of Lorentz-factors of emitting electrons in time, especially in the regimes far from optimum generation conditions, thus leading to lower intensities of attosecond pulses as compared to those obtained in collisionless simulations.

Physics↗
DOE OSTI2023

Coarse-grained explicit-solvent molecular dynamics simulations of semidilute unentangled polyelectrolyte solutions

In this study, we present results from explicit-solvent coarse-grained molecular dynamics (MD) simulations of fully charged, salt-free, and unentangled polyelectrolytes in semidilute solutions. The inclusion of a polar solvent in the model allows for a more physical representation of these solutions at concentrations, where the assumptions of a continuum dielectric medium and screened hydrodynamics break down. The collective dynamic structure factor of polyelectrolytes, S(q, t), showed that at q > q*, where q* = 2π/ξ is the polyelectrolyte peak in the structure factor S(q) and ξ is the correlation length, the relaxation time obtained from fits to stretched exponential was $\tau$ KWW ~ q -3 , which describes unscreened Zimm-like dynamics. This is in contrast to implicit-solvent simulations using a Langevin thermostat where $\tau$ KWW ~ q -2 . At q < q*, a crossover region was observed that eventually transitions to another inflection point $\tau$ KWW ~ q -2 at length scales larger than ξ for both implicit- and explicit-solvent simulations. The simulation results were also compared to scaling predictions for correlation length, ξ ~ c$-½\atop{p}$, specific viscosity, η sp ~ c$½\atop{p}$, and diffusion coefficient, D ~ c$0\atop{p}$, where c p is the polyelectrolyte concentration. The scaling prediction for ξ holds; however, deviations from the predictions for η sp and D were observed for systems at higher c p , which are in qualitative agreements with recent experimental results. This study highlights the importance of explicit-solvent effects in molecular dynamics simulations, particularly in semidilute solutions, for a better understanding of polyelectrolyte solution behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Comparing the Use of High- to Low-Cost Black Carbon and Carbon Dioxide Sensors for Characterizing On-Road Diesel Truck Emissions

The exhaust plume capture method is a commonly used approach to measure pollutants emitted by in-use heavy-duty diesel trucks. Lower cost sensors, if used in place of traditional research-grade analyzers, could enable wider application of this method, including use as a monitoring tool to identify high-emitting trucks that may warrant inspection and maintenance. However, low-cost sensors have for the most part only been evaluated under ambient conditions as opposed to source-influenced environments with rapidly changing pollutant concentrations. This study compared black carbon (BC) emission factors determined using different BC and carbon dioxide (CO 2 ) sensors that range in cost from $200 to $20,000. Controlled laboratory experiments show that traditional zero and span steady-state calibration checks are not robust indicators of sensor performance when sampling short duration concentration peaks. Fleet BC emission factor distributions measured at two locations at the Port of Oakland in California with 16 BC/CO 2 sensor pairs were similar, but unique sensor pairs identified different high-emitting trucks. At one location, the low-cost PP Systems SBA-5 agreed on the classification of 90% of the high emitters identified by the LI-COR LI-7000 when both were paired with the Magee Scientific AE33. Conversely, lower cost BC sensors when paired with the LI-7000 misclassified more than 50% of high emitters when compared to the AE33/LI-7000. Confidence in emission factor quantification and high-emitter identification improves with larger integrated peak areas of CO 2 and especially BC. This work highlights that sensor evaluation should be conducted under application-specific conditions, whether that be for ambient air monitoring or source characterization.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Experimental observation of magnetic dimers in diluted Yb:YAlO 3

In this paper, we present a comprehensive experimental investigation of Yb magnetic dimers in Yb 0.04 Y 0.96 AlO 3 , an Yb-doped yttrium aluminum perovskite YAlO3, by means of specific heat, magnetization, and high-resolution inelastic neutron scattering (INS) measurements. In our sample, the Yb ions are randomly distributed over the lattice and ~7% of Yb ions form quantum dimers due to nearest-neighbor antiferromagnetic coupling along the c axis. At zero field, the dimer formation manifests itself in an appearance of an inelastic peak at Δ ≈ 0.2 meV in the INS spectrum and a Schottky-like anomaly in the specific heat. The structure factor of the INS peak exhibits a cosine modulation along the $L$ direction, in agreement with the $c$-axis nearest-neighbor intradimer coupling. A careful fitting of the low-temperature specific heat shows that the excited state is a degenerate triplet, which indicates a surprisingly small anisotropy of the effective Yb-Yb exchange interaction despite the low crystal symmetry and anisotropic magnetic dipole contribution, in agreement with previous reports for the Yb parent compound, YbAlO 3 , and in contrast to Yb 2 Pt 2 Pb. The obtained results are precisely reproduced by analytical calculations for the Yb dimers.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The relatively young and rural population may limit the spread and severity of COVID-19 in Africa: a modelling study

A novel coronavirus disease 2019 (COVID-19) has spread to all regions of the world. There is great uncertainty regarding how countries’ characteristics will affect the spread of the epidemic; to date, there are few studies that attempt to predict the spread of the epidemic in African countries. In this paper, we investigate the role of demographic patterns, urbanisation and comorbidities on the possible trajectories of COVID-19 in Ghana, Kenya and Senegal. We use an augmented deterministic Susceptible-Infected-Recovered model to predict the true spread of the disease, under the containment measures taken so far. We disaggregate the infected compartment into asymptomatic, mildly symptomatic and severely symptomatic to match observed clinical development of COVID-19. We also account for age structures, urbanisation and comorbidities (HIV, tuberculosis, anaemia). In our baseline model, we project that the peak of active cases will occur in July, subject to the effectiveness of policy measures. When accounting for the urbanisation, and factoring in comorbidities, the peak may occur between 2 June and 17 June (Ghana), 22 July and 29 August (Kenya) and, finally, 28 May and 15 June (Senegal). Successful containment policies could lead to lower rates of severe infections. While most cases will be mild, we project in the absence of policies further containing the spread, that between 0.78% and 1.03%, 0.61% and 1.22%, and 0.60% and 0.84% of individuals in Ghana, Kenya and Senegal, respectively, may develop severe symptoms at the time of the peak of the epidemic. Compared with Europe, Africa’s younger and rural population may modify the severity of the epidemic. The large youth population may lead to more infections but most of these infections will be asymptomatic or mild, and will probably go undetected. The higher prevalence of underlying conditions must be considered.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Evaluation of Two-Dimensional to One-Dimensional Site Response for Idaho National Laboratory

We perform two-dimensional (2D) site response analyses accounting for spatial variability of soil properties and subsurface geometry of the Eastern Snake River Plane (ESRP), and quantify their effects on ground surface motion relative to one-dimensional (1D) site response analyses at the Idaho National Laboratory (INL). We first present the development of random field idealizations of the repeated basalt lava flows, heterogeneously inter-layered with sediments, from seismic velocity data collected over four decades in the ESRP. Using realizations of the stochastic fields mapped on 2D deterministic finite element models, we perform 2D viscoelastic and equivalent-linear wave propagation simulations, and quantify the mean and variance of site response aggravation factors, defined as the response spectral ratio of 2D to 1D analyses on the ground surface. Results are shown to be insensitive to the constitutive material behavior considered here, for strains induced by rock outcrop peak ground acceleration (PGA) as high as 0.7g: viscoelastic and equivalent-linear analyses predict peak mean 2D/1D aggravation factor 1.05 at period T=0.075 sec (i.e. the 2D response spectrum is 5% higher than the corresponding 1D at that period, on average), which corresponds to the wavelength of the horizontal correlation length of the random field (50m). For periods longer than the fundamental period of the site (here, T 1 =0.3125 sec), the propagating wavelengths are too long to be affected by the 1D site response and the aggravation factor becomes equal to 1. The standard deviation of the natural logarithms of the 2D/1D aggravation factors is ~0.15 for periods shorter than the fundamental period of the site, and decays thereafter at a steady rate.

58 GEOSCIENCES↗
DOE OSTI2025

Revealing the loss mechanisms of a 3D superconducting microwave cavity for use in a dark matter search

Superconducting microwave cavities have found applications in many areas including quantum computing, particle accelerators, and dark matter searches. Their extremely high quality factors translate to very narrow bandwidth, which makes them key components of sensitive detectors. In this study, we aim to understand the loss mechanisms of an aluminium cavity, with a fundamental mode frequency of about 2.5123 GHz, and how they change as the cavity material transitions from the superconducting to normal state. We found that at temperatures not much lower than the transition temperature $T_c$, losses are dominated by quasiparticle excitations and are well described by the Bardeen–Cooper–Schrieffer theory. The exponential decrease of the quasiparticle density below $T_c$ results in a 1000-fold increase of the quality factor, as well as a shift of the resonance frequency due to the change of the kinetic inductance of the superconductor. At very low temperatures, losses due to two-level systems begin to dominate giving a peak in the quality factor of about 2.76 x 10 7 at 130 mK. Understanding the loss mechanisms is invaluable, as the working temperature of the cavity may vary during operation regardless of its application.

Physics - Physics of elementary particles and fiel↗
DOE OSTI2022

Peak Rain Rate Sensitivity to Observed Cloud Condensation Nuclei and Turbulence in Continental Warm Shallow Clouds During CACTI

Abstract Warm clouds strongly affect Earth's energy budget but remain imperfectly represented in climate models, partly due to the complexity and covariability of relevant processes influencing warm rain. This work presents a detailed analysis of different factors affecting rain rate peak intensity (RR) in continental warm clouds. Clouds were identified with vertically pointing radar and lidar observations and categorized via a temperature‐based cloud type classification algorithm from which warm clouds were isolated. Observations and retrievals of liquid water path (LWP), cloud condensation nuclei concentration (N CCN ), cloud depth, and cloud duration of more than 3,000 separate warm clouds sampled during the Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign are analyzed in this work. Multiple linear regression (MLR) and random forest (RF) models are applied to assess the relative impact of these variables on RR. Overall, RR tends to increase as cloud depth, LWP, and cloud duration increase, or N CCN decreases. Cloud depth affects RR the most while N CCN impacts it the least. When considering over 170 warm clouds observed at least 1 hr in which in‐cloud turbulence is retrieved, the effect of N CCN on RR remains most likely suppressive, but it is not significant at a 75% level for MLR and is highly uncertain for RF. The impact of in‐cloud turbulence depends on the moment and location it is sampled. Cloud base turbulence around the time of RR suppresses RR, while cloud top turbulence effects are inconclusive. Possible difficulties in isolating robust CCN and turbulence effects on RR are discussed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Shape fluctuations and optical transition of He 2 * excimer tracers in superfluid He 4

Metastable He$_{2}^{*}$ excimer molecules have been utilized as tracer particles of the normal component in superfluid $^4$He (He II) which can be imaged via laser-induced fluorescence. These excimer molecules form tiny bubbles in He II and can bind to quantized vortices at sufficiently low temperatures, thereby allowing for direct visualization of vortex dynamics in an inviscid superfluid. However, the $a^{3}\Sigma^+_{u}$${\rightarrow}$$c^{3}\Sigma^+_{g}$ optical absorption line, which is responsible for the fluorescence imaging of the He$_{2}^{*}$ molecules, is controlled by fluctuations on the bubble shape, and its exact line profile is not known at low temperatures. In this paper, we present a bubble model for evaluating the surface fluctuation eigenmodes of the excimers in He II. The line profile of the $a^{3}\Sigma^+_{u}{\rightarrow}c^{3}\Sigma^+_{g}$ transition is calculated at different temperatures by considering both the zero-point and thermal fluctuations on the bubble shape. We show that, as the temperature drops from 2~K to 20 mK, the peak absorption strength is enhanced by a factor of about five, accompanying a blueshift of the peak location by about 2 nm. A double-peak line profile due to the rotational levels of the molecular core can be resolved. This bubble model also allows us to evaluate the stiffness of the He$_{2}^{*}$ bubbles and hence their diffusion constant in He II due to scattering off thermal phonons. Our results will aid the design of future experiments on imaging quantized vortices in He II using He$_{2}^{*}$ tracers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Study of beyond nearest-neighbor environment and intermediate-range order in a sodium aluminosilicate geopolymer using Reverse Monte Carlo modeling

A large scale three-dimensional structural model of a geopolymer with an approximate composition of NaAlSi 2 O 6 .5.5H 2 O obtained by Reverse Monte Carlo (RMC) modeling based on experimental high-energy x-ray diffraction is presented for the first time in order to obtain information regarding beyond nearest-neighbor environment and intermediate-range order (IRO). RMC model exhibits a three-dimensional network consisting of randomly cross-linked AlO 4 and SiO 4 tetrahedral units with uniformly distributed Na atoms and H 2 O molecules. The bond angle distributions, i.e. T-O-T, O-T-O and Na-O-Na angles, are somewhat distorted with lower values compared to analogous crystal systems. The origin of the first peak in the structure factor indicating IRO is investigated using the partial structure factors; Na-Na, Si-Na, Al-Si, O-H, and H-H atom pairs are found to be the main contributors. Ring size distribution analysis demonstrates that the structure mainly involves 6-, 7- and 8-membered rings. Finally, the coherence length of these IRO characteristics is ~10.3 Å.

36 MATERIALS SCIENCE↗