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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 OSTI2022

Data assimilation for burnup distribution of PWR with three-dimensional variational algorithm and artificial neutral network

In this paper, a data-assimilation method has been proposed and applied for the burnup distribution of PWR. The burnup distribution is significant to the safety and economy of the reactor, as it is essential for the fuel-reloading design and optimization. Due to the burnup distribution cannot be measured directly during the reactor operation, the numerical simulation is widely applied to determine the burnup distribution. However, there is a deviation between the numerical simulation and the actual core due to some unavoidable factors, such as component manufacturing deviation, uneven flow distribution and so on. These differences would induce the errors to the simulation values of power distributions and hence to the burnup distribution. To address this problem, a data-assimilation method for the burnup distribution has been proposed with the application of power-distribution measurements. In our research, the three-dimensional variational (3DVAR) algorithm was applied for burnup-distribution calibration and the artificial neutral network (ANN) was applied to establish the relation between power distribution and corresponding burnup distribution. As engineering verification, the proposed data-assimilation method has been applied to the CNP1000 PWR operated in China. The numerical results indicated that the burnup-distribution errors can be reduced notably, as the maximum value of relative errors for power distribution can be reduced from 5.35% to 3.96%. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2015

Parallel transmit excitation at 1.5 T based on the minimization of a driving function for device heating

Purpose: To provide a rapid method to reduce the radiofrequency (RF) E-field coupling and consequent heating in long conductors in an interventional MRI (iMRI) setup. Methods: A driving function for device heating (W) was defined as the integration of the E-field along the direction of the wire and calculated through a quasistatic approximation. Based on this function, the phases of four independently controlled transmit channels were dynamically changed in a 1.5 T MRI scanner. During the different excitation configurations, the RF induced heating in a nitinol wire immersed in a saline phantom was measured by fiber-optic temperature sensing. Additionally, a minimization of W as a function of phase and amplitude values of the different channels and constrained by the homogeneity of the RF excitation field (B{sub 1}) over a region of interest was proposed and its results tested on the benchtop. To analyze the validity of the proposed method, using a model of the array and phantom setup tested in the scanner, RF fields and SAR maps were calculated through finite-difference time-domain (FDTD) simulations. In addition to phantom experiments, RF induced heating of an active guidewire inserted in a swine was also evaluated. Results: In the phantom experiment, heating at the tip of the device was reduced by 92% when replacing the body coil by an optimized parallel transmit excitation with same nominal flip angle. In the benchtop, up to 90% heating reduction was measured when implementing the constrained minimization algorithm with the additional degree of freedom given by independent amplitude control. The computation of the optimum phase and amplitude values was executed in just 12 s using a standard CPU. The results of the FDTD simulations showed similar trend of the local SAR at the tip of the wire and measured temperature as well as to a quadratic function of W, confirming the validity of the quasistatic approach for the presented problem at 64 MHz. Imaging and heating reduction of the guidewire were successfully performed in vivo with the proposed hardware and phase control. Conclusions: Phantom and in vivo data demonstrated that additional degrees of freedom in a parallel transmission system can be used to control RF induced heating in long conductors. A novel constrained optimization approach to reduce device heating was also presented that can be run in just few seconds and therefore could be added to an iMRI protocol to improve RF safety.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Status of the Optical Dilatometer Method of Evaluating the Peak Irradiation Temperatures of SiC Passive Monitors

The main objective of this project was to conduct a comparative assessment between the optical dilatometer method and resistivity method, using all 10 SiC temperature monitors provided by two Nuclear Science User Facility experiments: BSU-8242 and General Electric Hitachi. Unfortunately, due to multiple delays in acquiring, shipping, and cleaning the SiC temperature monitors, the project was only able to process one (1) SiC temperature monitor during this period. SiC temperature monitor KGT-3357 was evaluated via the optical dilatometer method to determine its peak irradiation temperature. The KGT-3357 sample was from the BSU-8242 experiment and designed for a temperature of 300°C and an exposure of 1 dpa. The optical dilatometer measurements indicated that the KGT-3357 SiC temperature monitor’s peak irradiation temperature range was 240–267°C, with sensitivity of approximately ±20°C. Additionally, this temperature range falls within the evaluated melt wire temperature range of 238.6–271.5 °C. The remaining six (6) SiC temperature monitors from the BSU-8242 experiment and three (3) from the General Electric Hitachi experiment will be used in the future work to further validate the optical dilatometer method for measuring SiC peak irradiation temperatures.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Defining and Enabling Resiliency of Electric Distribution Systems With Multiple Microgrids

This paper presents a method for quantifying and enabling the resiliency of a power distribution system (PDS) using analytical hierarchical process and percolation theory. Using this metric, quantitative analysis can be done to analyze the impact of possible control decisions to pro-actively enable the resilient operation of distribution system with multiple microgrids and other resources. Developed resiliency metric can also be used in short term distribution system planning. The benefits of being able to quantify resiliency can help distribution system planning engineers and operators to justify control actions, compare different reconfiguration algorithms, develop proactive control actions to avert power system outage due to impending catastrophic weather situations or other adverse events. Validation of the proposed method is done using modified CERTS microgrids and a modified industrial distribution system. Furthermore, simulation results show topological and composite metric considering power system characteristics to quantify the resiliency of a distribution system with the proposed methodology, and improvements in resiliency using two-stage reconfiguration algorithm and multiple microgrids.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2017

Validation of Methodology to Simulate Gamma Doses from Historical Weapons Tests

The United States tested nuclear weapons in the atmosphere (aboveground) from 1945 until 1963, when the nation became a signatory to the Partial Test Ban Treaty. During those tests, gamma doses were often measured within kilometers of the point of detonation. Additional gamma dose measurements were made in and around the location of any personnel conducting the test, possibly with personal dosimeters. These gamma dose measurements have been declassified to provide the personnel involved with an estimate of the total dose they received while involved with the aboveground testing program. Several years ago, interest in these gamma doses was renewed by organizations that would need to provide the public with dose estimates in the event of a radiological or nuclear weapon terrorist attack on the United States. This work provides an initial validation of the computational methods used to simulate dose from a radiological or nuclear weapon. This initial work will focus on dose from gamma rays. The sources of gamma rays from a nuclear weapon include prompt fission gammas, gammas generated via neutron interactions (capture, inelastic scattering, and activation), and gammas produced by the decay of fission products. All of these gamma ray sources for a nuclear weapon are also potential sources of gammas from a radiological weapon. However, the sources of gamma rays from a radiological weapon depend on the material present in the device, and prompt fission gammas will mostly come from spontaneous fission instead of induced fission. This paper focuses on validation using gamma ray dose measurements from nuclear detonations, which is adequate to validate the requisite transport methodologies, source term generation, and cross sections needed to model gamma doses delivered by most radiological weapons. The 1961 report on Operation Plumbbob provides an overview of how the total gamma dose delivered by a nuclear weapon is broken down by the different sources specified above. The prompt fission gamma rays contribute about 5% of the total gamma dose. The gamma rays produced by neutron interactions usually deliver the largest portion of the total gamma dose, which is typically between 55% and 85% of the total. The remainder of the total gamma ray dose is attributed to decay of fission products.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2015

High-Quality T2-Weighted 4-Dimensional Magnetic Resonance Imaging for Radiation Therapy Applications

Purpose: The purpose of this study was to improve triggering efficiency of the prospective respiratory amplitude-triggered 4-dimensional magnetic resonance imaging (4DMRI) method and to develop a 4DMRI imaging protocol that could offer T2 weighting for better tumor visualization, good spatial coverage and spatial resolution, and respiratory motion sampling within a reasonable amount of time for radiation therapy applications. Methods and Materials: The respiratory state splitting (RSS) and multi-shot acquisition (MSA) methods were analytically compared and validated in a simulation study by using the respiratory signals from 10 healthy human subjects. The RSS method was more effective in improving triggering efficiency. It was implemented in prospective respiratory amplitude-triggered 4DMRI. 4DMRI image datasets were acquired from 5 healthy human subjects. Liver motion was estimated using the acquired 4DMRI image datasets. Results: The simulation study showed the RSS method was more effective for improving triggering efficiency than the MSA method. The average reductions in 4DMRI acquisition times were 36% and 10% for the RSS and MSA methods, respectively. The human subject study showed that T2-weighted 4DMRI with 10 respiratory states, 60 slices at a spatial resolution of 1.5 × 1.5 × 3.0 mm{sup 3} could be acquired in 9 to 18 minutes, depending on the individual's breath pattern. Based on the acquired 4DMRI image datasets, the ranges of peak-to-peak liver displacements among 5 human subjects were 9.0 to 12.9 mm, 2.5 to 3.9 mm, and 0.5 to 2.3 mm in superior-inferior, anterior-posterior, and left-right directions, respectively. Conclusions: We demonstrated that with the RSS method, it was feasible to acquire high-quality T2-weighted 4DMRI within a reasonable amount of time for radiation therapy applications.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Implementation and Validation of Photon Transport in OpenMC

OpenMC is a Monte Carlo particle transport code focused on reactor physics calculations. It stochastically simulates neutrons moving through 3D models using constructive solid geometry and continuous-energy cross sections. Recently, a photon transport capability was added to OpenMC. In reactor simulations, photon transport is needed, for example, to account for photon heating: although the majority of the energy deposited at a fission site comes from the kinetic energy of the fission fragments, a nontrivial portion can be carried away by photons. Therefore, photons produced in neutron reactions must be simulated in order to accurately model energy deposition. OpenMC can now simulate neutron-induced photon production as well as perform pure photon calculations. The four basic photon interactions with matter — coherent (Rayleigh) scattering, incoherent (Compton) scattering, the photoelectric effect, and pair production — are modeled. Secondary processes that can create new photons (i.e., atomic relaxation, electron-positron annihilation, and bremsstrahlung) are also included. The methods implemented here were validated against MCNP6 for a variety of materials and energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Reference Shapefiles and Pre-trained Random Forest Classification Models for Detecting Aufeis on the North Slope of Alaska in Landsat Imagery

This dataset provides shapefiles and trained machine learning models used for aufeis detection at four sites on the North Slope of Alaska. It includes reference data for evaluating Landsat-based detection methods, supporting research on remote sensing approaches for identifying aufeis. The ReferenceData folder contains ArcGIS shapefiles of semi-automated land cover classifications for 217 Landsat Collection 2 images, categorizing pixels into six classes: aufeis, snow, ground, none, water, and cloud. The SiteBuffers.zip file includes 10-kilometer buffer shapefiles defining regions of interest around four aufeis fields (Canning21, FH1, Firth, and Kuparuk), used to test three detection techniques. Additionally, the TrainedRFModels folder contains six pre-trained Scikit-Learn Random Forest classifiers (100 trees, max depth = 30) designed to predict aufeis presence in Landsat Collection 2 Surface Reflectance images using Red, Blue, SWIR2, NDVI, and NDWI bands. This dataset supports the development and validation of remote sensing methods for mapping aufeis in Arctic environments.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Influence of O{sub 2} on the dielectric properties of CO{sub 2} at the elevated temperatures

SF{sub 6} gas is widely used in the high voltage circuit breakers but considering its high global warming potential other substitutes are being sought. Among them CO{sub 2} was investigated and even has been used in some practical products. However, at room temperature, the dielectric properties of CO{sub 2} are relatively lower than SF{sub 6} and air. The goal of this work is to investigate a CO{sub 2}-based gas to improve the performance of the pure CO{sub 2}. In this paper, the dielectric properties of hot CO{sub 2}/O{sub 2} mixtures related to the dielectric recovery phase of the circuit breaker were investigated in the temperature range from 300 K to 4000 K and in the pressure range from 0.01 MPa to 1.0 MPa. The species compositions of hot CO{sub 2}/O{sub 2} were obtained based on Gibbs free energy minimization under the assumptions of local thermodynamic equilibrium and local chemical equilibrium. The reduced critical electric field strength of CO{sub 2}/O{sub 2} was determined by balancing electron generation and loss. These were calculated using the electron energy distribution function by solving the Boltzmann transport equation. The validity of the calculation method and the cross sections data was confirmed by comparing the measurements and calculations of the electron swarm data in previous work. The results indicate that in pure CO{sub 2} the critical electric field strength is higher only in higher temperature range. By adding the O{sub 2} into the CO{sub 2}, the critical electric field strength at lower temperature is effectively enhanced. CO{sub 2}/O{sub 2} mixtures have a much better dielectric strength than both the pure CO{sub 2} and air and thus have the potential to improve the CO{sub 2}-based gas circuit breakers. Similar conclusions can also be found in others’ work, which further confirm the validity of these results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Improved heavy-ion PID using scintillation light detector with neural network analysis: a Monte Carlo simulation study

The photon collection efficiency of gaseous scintillator detectors varies according to the position of the impinging charged particles in the medium that generates scintillation light. Thus, when impinging particles are distributed over a large area, the intrinsic photon-number resolution of the system is affected by a large variation. This work presents and discusses a method for adjusting the total number of detected photons to account for variation in the photon collection efficiency as a function of the position of the light source within the scintillating medium. The method was developed and validated by processing data from systematic simulation studies based on GEANT4 that model the response of the Energy Loss Optical Scintillation System (ELOSS) detector. The position of the charged particle is calculated using a deep neural network algorithm. This is accomplished by analyzing the distribution of scintillation light recorded by the array of photosensors. The estimated particle position is then used to calculate the correction factor and adjust the amount of captured light to account for variations in the photon collection efficiency. The neural network algorithm provides excellent tracking capabilities, achieving sub-millimeter position resolution and an angular resolution of 12 mrad, approaching the performance of traditional tracking detectors (e.g., drift chambers). The present method can be generalized to any optical scintillation system where the photon collection efficiency depends on the position of the impinging particle.

Heavy-ion detectors↗
DOE OSTI2018

Correlative Raman spectroscopy and focused ion beam for targeted phase boundary analysis of titania polymorphs

Site-specific preparation of specimens using focused ion beam instruments for transmission electron microscopy is at the forefront of targeting regions of interest for nanoscale characterization. Typical methods of pinpointing desired features include electron backscatter diffraction for differentiating crystal structures and energy-dispersive X-Ray spectroscopy for probing compositional variations. Yet there are situations, notably in the titanium dioxide system, where these techniques can fail. Differentiating between the brookite and anatase polymorphs of titania is either excessively laborious or impossible with the aforementioned techniques. However, due to differences in bonding structure, Raman spectroscopy serves as an ideal candidate for polymorph differentiation. In this work, a correlative approach utilizing Raman spectroscopy for targeted focused ion beam specimen preparation was employed. Dark field imaging and diffraction in the transmission electron microscope confirmed the region of interest located via Raman spectroscopy and demonstrated the validity of this new method. Correlative Raman spectroscopy, scanning electron microscopy, and focused ion beam is shown to be a promising new technique for identifying site-specific preparation of nanoscale specimens in cases where conventional approaches do not suffice.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Accurate atmospheric parameters at moderate resolution using spectral indices: Preliminary application to the marvels survey

Studies of Galactic chemical, and dynamical evolution in the solar neighborhood depend on the availability of precise atmospheric parameters (effective temperature T {sub eff}, metallicity [Fe/H], and surface gravity log g) for solar-type stars. Many large-scale spectroscopic surveys operate at low to moderate spectral resolution for efficiency in observing large samples, which makes the stellar characterization difficult due to the high degree of blending of spectral features. Therefore, most surveys employ spectral synthesis, which is a powerful technique, but relies heavily on the completeness and accuracy of atomic line databases and can yield possibly correlated atmospheric parameters. In this work, we use an alternative method based on spectral indices to determine the atmospheric parameters of a sample of nearby FGK dwarfs and subgiants observed by the MARVELS survey at moderate resolving power (R ∼ 12,000). To avoid a time-consuming manual analysis, we have developed three codes to automatically normalize the observed spectra, measure the equivalent widths of the indices, and, through a comparison of those with values calculated with predetermined calibrations, estimate the atmospheric parameters of the stars. The calibrations were derived using a sample of 309 stars with precise stellar parameters obtained from the analysis of high-resolution FEROS spectra, permitting the low-resolution equivalent widths to be directly related to the stellar parameters. A validation test of the method was conducted with a sample of 30 MARVELS targets that also have reliable atmospheric parameters derived from the high-resolution spectra and spectroscopic analysis based on the excitation and ionization equilibria method. Our approach was able to recover the parameters within 80 K for T {sub eff}, 0.05 dex for [Fe/H], and 0.15 dex for log g, values that are lower than or equal to the typical external uncertainties found between different high-resolution analyses. An additional test was performed with a subsample of 138 stars from the ELODIE stellar library, and the literature atmospheric parameters were recovered within 125 K for T {sub eff}, 0.10 dex for [Fe/H], and 0.29 dex for log g. These precisions are consistent with or better than those provided by the pipelines of surveys operating with similar resolutions. These results show that the spectral indices are a competitive tool to characterize stars with intermediate resolution spectra.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Effects of Chlorine Capture and a Proposed Density Law on the Reactivity of Plutonium Solution Systems

During fissionable material processing, all normal and credible abnormal conditions must remain safely subcritical. Nuclear Criticality Safety (NCS) uses a number of methods to determine subcriticality, one of which is the use of neutron transport codes such as MCNP6. In order to create models for use with MCNP6, both the geometry and materials in fissionable material processes must be known, or assumptions must be made and quantified for the impact to bias. One of the systems with a significant amount of bias due to material modeling assumptions is in the area of aqueous plutonium processing. These solutions are typically plutonium nitrate solutions or plutonium chloride solutions, which are modeled as fictitious plutonium metal-water mixtures because little is known about the actual density of the solution and there is no current predictive capability approved for use at Los Alamos National Laboratory (LANL) for modeling them. This research is currently underway to fill the gap and develop an algorithm for use with MCNP6 to model the density of plutonium chloride solutions. The method is to be validated with experimental data for density, and also validated with critical experiments using MCNP6. Note that the Chlorine Worth Study (CWS) was performed in December 2021 to help bridge the gap in chlorine data for critical experiments, and is currently awaiting International Criticality Safety Benchmark Evaluation Project (ICSBEP) review. This study was performed by LANL at the National Criticality Experiments Research Center (NCERC) at the Nevada National Security Site (NNSS). Additional information regarding this experiment may currently be found in LA-UR- 22-29180. Additionally, the Chemistry-Actinide Analytical Chemistry (C-AAC) at LANL has performed a number of solution density measurements for PuCl 3 -HC 1 -H 2 O, allowing for such data be used to create a semi-empirical density via the Pitzer method. The published dataset for the measurements is documented in LA-UR-22-25454. This method has already been tested successfully for aqueous plutonium nitrate solutions in SCALE. Current solution density measurements exist of plutonium concentrations of 0-~142g/L, all at 2M HC1, at temperatures 20-40°C. Additional data was taken for HC1-corrected density values, which essentially mimics the data for a pure PuCl x -water solution. The calculations in this report aim to support the current research by demonstrating the difference in system reactivity for the current modeling method when compared to the new proposed modeling with a density law implementation, which is being written as a Python tool to be used with MCNP6.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2019

Validation on Aggregate Flexibility from Residential Air Conditioning Systems for Building-to-Grid Integration

To facilitate the integration of buildings to the power grid, battery-equivalent models have been proposed to characterize and quantify aggregate flexibility from building loads. An analytical method has been proposed to construct such a flexibility model for thermostatically controlled loads. Since this analytical method is derived from a simplified representation of building thermal dynamics, it is necessary to evaluate the resulting flexibility model in a more realistic context. This paper focuses on the validation of this analytical method for estimating aggregate flexibility from residential air conditioning (ACs) systems. A high-fidelity model is first developed to mimic thermal behaviors of a residential AC system through a co-simulation between Modelica and EnergyPlus. A population of virtual residential AC systems is then generated by randomizing parameters of the high-fidelity model. Finally, an aggregate flexibility model is constructed for the residential AC population using the analytical method and validated using results from simulation of the high-fidelity model. It is found that the flexibility estimated using the analytical method is with reasonable accuracy, but can be improved by explicitly incorporating heat gains into the method.

Huang, Sen↗
DOE OSTI2013

Testing the quasi-absolute method in photon activation analysis

In photon activation analysis (PAA), relative methods are widely used because of their accuracy and precision. Absolute methods, which are conducted without any assistance from calibration materials, are seldom applied for the difficulty in obtaining photon flux in measurements. This research is an attempt to perform a new absolute approach in PAA - quasi-absolute method - by retrieving photon flux in the sample through Monte Carlo simulation. With simulated photon flux and database of experimental cross sections, it is possible to calculate the concentration of target elements in the sample directly. The QA/QC procedures to solidify the research are discussed in detail. Our results show that the accuracy of the method for certain elements is close to a useful level in practice. Furthermore, the future results from the quasi-absolute method can also serve as a validation technique for experimental data on cross sections. The quasi-absolute method looks promising.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Indirect morphological analysis of particles in polymer particle composites via non-destructive permittivity measurements

We report polymers with specific properties (e.g. electrical, optical or mechanical) are commonly obtained via the addition of additives. The composites final properties rely on the preservation of these additives during embedding, which is, in particular, challenging for high aspect ratio particles, like shear-sensitive flaky particles (ssFP). Thus, in cases of ssFP off- or in-line monitoring is required. This study addresses the lack of suitable non-destructive monitoring methods appropriate for ssFP possessing a thickness below 1um and an area equivalent diameter of several 10 um. An elegant method was developed to validate the integrity of ssFP within composites, which is based on the measurement of the composite's permittivity and applying precise micro-structure property correlations to indirectly determine their morphological features. The main hypothesis tested was that a reduction of the particle’s aspect ratio by a factor of larger than 5 can be detected by the measurement of the composite's permittivity. In this study,the matrix polymer polyethylene or an epoxy resin together with mica-based ssFP with a mean area equivalent diameter of 42 um were used. The micro-structure property correlation presented by G. Ondracek [Z. f. Werkstofftechnik, 8:280-287, 1977] provided the necessary theoretical backbone to indirectly infer geometrical changes to the ssFP from permittivity measurements. An excellent match was obtained between the indirectly and the directly determined particle aspect ratios. This preliminary study established the presented technique as a promising non-destructive test method to monitor the integrity of ssFPs embedded in a polymer. In principle this technique is adaptable for in-line process monitoring.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Bayesian estimations of orientation distribution functions from small-angle scattering enable direct prediction of mechanical stress in anisotropic materials

Properties of soft materials are influenced by their anisotropic structuring under nonequilibrium fields. Although anisotropic structure-property relationships have been extensively explored theoretically, comparison to experiments requires determination of the microstructural orientation probability distribution function (OPDF) of microstructural elements. Small angle scattering (SAS) measurements encode information about the OPDF, but tools to navigate this connection are incomplete. Here, we develop and validate an explicit framework to link arbitrary OPDFs to SAS measurements. Specifically, we propose, validate, and apply a method, maximum a posteriori scattering inference (MAPSI), whereby the OPDF may be obtained from SAS measurements using a Bayesian estimation method. Using this method, we obtain estimates of the full 3D OPDF for two model semidilute fd-virus (rodlike) dispersions at concentrations that are approximately equal to and twice the overlap concentration. From the OPDF, we calculate its second and fourth moments and compare these to predictions for a dilute suspension of rigid rods and to a recent theory for semidilute suspensions. Finally, we use both the theoretical and measured moments to calculate the stress, both for dilute and semidilute suspensions. These predictions are not only compared to each other, but also to measured values of the shear stress, and point to new insights into the behavior of suspensions of highly elongated particles in the transition between dilute and semidilute behavior. We also use this new framework to provide perspective on the connection between scalar parameterizations of scattering and the OPDF that have frequently been used in the past. Here, the new tools developed in this work provide an unprecedented path toward experimental validation of dynamical theories of rodlike colloids and polymers, and for measurement of nonequilibrium structures and stresses of other complex fluids and soft materials with SAS.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Thermodynamically consistent incorporation of the Langmuir adsorption model into compressible fluctuating hydrodynamics

For a gas–solid interfacial system where chemical species undergo reversible adsorption, we develop a mesoscopic stochastic modeling method that simulates both gas-phase hydrodynamics and surface coverage dynamics by coupling the Langmuir adsorption model with compressible fluctuating hydrodynamics. To this end, we derive a thermodynamically consistent mass–energy update scheme that accounts for how the mass and energy variables in the gas and surface subsystems should be updated according to the changes in the number of molecules of each species in each subsystem due to adsorption and desorption events. By performing a stochastic analysis for the ideal Langmuir model and the full hydrodynamic system, we analytically confirm that our mass–energy update scheme captures thermodynamic equilibrium predicted by equilibrium statistical mechanics. We find that an internal energy correction term is needed, which is attributed to the difference in the mean kinetic energy of gas molecules colliding with the surface from that computed from the Maxwell–Boltzmann distribution. By performing an equilibrium simulation study for an ideal gas mixture of CO and Ar, with CO undergoing reversible adsorption, we validate our overall simulation method and implementation.

Adsorption↗