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DOE OSTI2023

Solid and gas thermal conductivity models improvement and validation in various porous insulation materials

In the past few decades, significant efforts have been made to improve the theoretical understanding of thermal transport mechanisms in thermal insulation materials and push the thermal conductivity's lower limits. However, most works focused singularly on specific types of materials, and the models used for thermal conductivity predictions are diverse - a model that fits one material might not fit others. Here, we improve and unify the gas and solid thermal conductivity models for porous materials. Through experimental characterization of several different materials as well as literature data for other materials, these models are validated. Further, we have also found that the pressure-dependent gas thermal conductivity of most materials can be well fitted by using one or two pore sizes without using a complex pore size distribution. With the refined models, we decompose the effective thermal conductivity of several thermal insulation materials into gas, solid, and radiation contributions. For cellular (polystyrene and polyurethane) foams, the relative contributions from air, solid, and radiation are 58–75%, 3–11%, 16–38%, respectively. For granular porous materials (polyurethane and silica in this work), the contributions from air, solid, and radiation are 45–66%, 34–46%, and 0–8%, respectively. This work is expected to provide guidance on the design and optimization of the next generation of thermal insulation materials, for example, through the effort of reducing gas conduction and radiation in foams and suppressing gas and solid conduction in aerogels.

36 MATERIALS SCIENCE↗

DOE OSTI2025

A rheological model for loose sands with insights from DEM

A rheological model for loose granular media is developed to capture both solid-like and fluid-like responses during shearing. The proposed model is built by following the mathematical structure of an extended Kelvin–Voigt model, where an elastic spring and plastic slider act in parallel to a viscous damper. This arrangement requires the partition of the total stress into rate-independent and rate-dependent stress components. To model the solid-like behavior, a simple frictional plasticity model is adopted without modifications, thus contributing to the rate-independent stress. Instead, the fluid-like or rate-dependent stress is further decomposed into deviatoric and volumetric parts, by proposing a new formulation based on a combination of the μ(I) relation, originally developed under pressure-controlled shear, with a pressure-shear rate relation derived under volume-controlled shear. The proposed formulation allows the model to capture both the increase in the friction coefficient and the enhanced dilation at high shear rates. High-fidelity simulation data, obtained from discrete element method and multiscale modelling, are used to evaluate the performance of the proposed constitutive model. The model provides accurate results under both drained and undrained simple shear paths across a wide range of shear rates. Furthermore, it successfully reproduces at much lower computational cost the flowslide mobility computed through multiscale simulations, which is primarily regulated by the shear rate dependence of the material properties during the dynamic runout stage.

Elasticity↗

DOE OSTI2026

A filter-dependent granular temperature model from large-scale CFD-DEM data

The computational study of strongly-coupled, gas–solid flows at scales relevant to most environmental and engineering applications requires the use of ‘coarse-grained’ methodologies such as the two-fluid model, particle-in-cell approach or the multiphase Reynolds Averaged Navier–Stokes equations. While these strategies enable computations at desirable length- and time-scales, they rely heavily on models to capture important flow physics that occur at scales smaller than the mesh. To date, the models that do exist are based on a limited set of flow conditions, such as very dilute particle phase. To this end, we leverage a large-scale repository of CFD-DEM data to develop filter-size dependent models for the mean variance in particle volume fraction, a quantity commonly used to assess the degree of clustering, and the granular temperature, a key quantity for accurately predicting gas–solid flows. In conclusion, because of its filter-size dependence, the granular temperature model can be directly translated to coarse-grained approaches and tied directly to grid size.

AMReX↗

DOE OSTI2025

Search for very-short-baseline oscillations of reactor antineutrinos with the SoLid detector

In this paper we report the first scientific result based on antineutrinos emitted from the BR2 reactor at SCK CEN. The SoLid experiment uses a novel type of highly granular detector whose basic detection unit combines two scintillators, polyvinyl toluene (PVT) and Li 6 F : ZnS ( Ag ) , to measure antineutrinos via their inverse- β -decay products. An advantage of PVT is its highly linear response as a function of deposited particle energy. The full-scale detector comprises 12 800 voxels and operates over a very short 6.3–8.9 m baseline from the reactor core. The detector segmentation and its three-dimensional imaging capabilities facilitate the extraction of the positron energy from the rest of the visible energy, allowing the latter to be utilized for signal-background discrimination. We present a result obtained from 280 reactor-on days (55 MW mean power) and 172 reactor-off days, respectively, of live data taking. A total of 29 479 ± 603 (stat) antineutrino candidates have been selected, corresponding to an average rate of 105 events per day and a signal-to-background ratio of 0.27. A search for disappearance of antineutrinos to a sterile state has been conducted using complementary model-dependent frequentist and Bayesian fits, providing constraints on the allowed region of the reactor antineutrino anomaly.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

An index to characterize gas‐solid and solid‐solid mixing from average volume fraction fields

Abstract A mixing index based on solid volume fraction fields is developed for gas‐solid flows. Conventional mixing indices are based on particle realizations of granular mixing and are applicable to experimental data or discrete element method simulations. However, these indices cannot be used as‐is for multifluid models, and an index for characterizing mixing in gas‐solid flows from continuous fields is needed. The performance of the new mixing index is tested in two applications. The first is a 3D simulation of the mixing of biomass and sand in a fluidized bed reactor, and the second is a 2D simulation of binary particle segregation in a fluidized bed. The simulations are performed using OpenFOAM®. The mixing index is used to quantify gas‐solid mixing using solid volume fractions and solid‐solid mixing using solid fractions. The formulation of conventional mixing indices is extended to be used with solid volume fractions fields, and methods for performance improvement are presented.

09 BIOMASS FUELS↗

DOE OSTI2024

A Eulerian three-fluid flow framework for the study of fuel dispersal behavior under loss-of-coolant accident conditions

As the nuclear industry explores new fuel designs to accommodate increased burnup, studying fuel behavior during loss-of-coolant accidents is essential for ensuring the safe operation of light-water reactors. Here, this study presents a computational model to simulate the intricate three-phase flow dynamics of fuel dispersal following cladding breach, where solid fuel particles and carrier fission gases interact with the surrounding liquid or gas medium. The model utilizes a Eulerian three-fluid framework to depict the phase interaction within interpenetrating continua, treating fragmented fuel as granular material. Closure relationships for bulk-flow properties of the solid phase and detailed interfacial exchange terms in high-temperature, high-speed gas-solid-liquid flow scenarios are proposed. The model was validated using adiabatic experimental results in the literature, focusing on characterizing fuel dispersal behavior during loss-of-coolant accidents conditions. Settlement characteristics of the solids, quantified by the probability distribution of equivalent particles, closely matched probability density functions reported in experimental studies. Key highlights of this study include the theoretical description of a coupled three-phase flow with phase change, interpretation of the high-pressure boundary conditions and insights into the transient behavior of gas-solid-liquid phase dynamics during a simulated high-speed dispersal event.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Vitreous silica formation within shear bands in a dynamically compacted granular crystalline α‐quartz

A shear band is a heterogeneous, narrow seam within a solid material whose formation is caused by intense localized shearing when a sufficiently large amount of deformation occurs. If that deformation occurs at a sufficiently rapid rate, with operative friction, then co‐located ephemeral heating will occur in the shear band. In this study, shear bands were produced from dynamic shear‐induced compaction of a granular form of crystalline α‐quartz (SiO 2 ). The produced shear bands were approximately 25‐µm thick and were examined with scanning electron microscopy/electron backscatter diffraction, transmission electron microscopy, Raman spectroscopy, and nanoindentation. Further, they were found to contain a mixture of vitreous silica and small‐sized crystallites. This finding is significant because the presence of the vitreous silica within the shear band is a postmortem indicator that the localized temperature had reached or exceeded the melting temperature (∼1723°C) of crystalline SiO 2 during the rapid shear and compaction and then sufficiently rapid cooling quenched in that vitreous state.

36 MATERIALS SCIENCE↗

DOE OSTI2023

A laboratory-scale compression feed screw for characterizing continuous feeding of dense granular materials

Compression feed screws are commonly used in biorefineries for the continuous feeding of biomass feedstock into reactors. Developing methods to assess the feasibility of feeding granular materials in a compression feed screw is critical for reducing solids handling issues during operation. A laboratory-scale compression feed screw has been built to measure critical process parameters of the feeding operation, namely the driving torque and the mass flow rate. The process parameters of two granular materials, microcrystalline cellulose Avicel PH-200 and milled corn stover are measured using the laboratory-scale feeder. The results show that a larger torque is required to feed corn stover than Avicel PH-200, even though the former consists of more compressible particles. Further, the device can capture real-time fluctuations in the process parameters during operation. Here, the laboratory-scale feeder can be used to compare the feeding of different granular materials and the measured parameters can be used to validate predictive models for a compression screw feeding process.

09 BIOMASS FUELS↗

DOE OSTI2022

Multiscale plasticity of geomaterials predicted via constrained optimization‐based granular micromechanics

Abstract A general framework to derive nonlinear elastic and elastoplastic material models from granular micromechanics is proposed, where a constraint‐based variational structure is introduced to classical grain contact‐based homogenization methods of hyperelasticity. Like the classical hyperelastic methods, reference solutions for closed‐form hyperelastic material models are analytically derived from the grain‐scale contact mechanics. However, unlike prior methods, the proposed homogenization framework defines closed‐form hyperelastoplastic material models that extend multiscale variational methods to granular plasticity. The proposed framework is used to develop novel granular micromechanics‐based macroscopic models for a Mises type solid, Drucker–Prager type plasticity, and grain‐contact cohesive‐debonding with a deviatorically and volumetrically coupled nonlinearly elastic response. Macroscopic plastic parameters and yield criteria are explicitly related to their microscale counterparts, for example, the friction coefficient governing intergranular slip. Numerical examples and comparison to measurements from the literature, including triaxial compaction of concrete, are provided to investigate model predictions and demonstrate calibration to experimental data.

Bryant, E. C.↗

DOE OSTI2022

Correction to: Investigating the rheology of fluidized and non-fluidized gas-particle beds: implications for the dynamics of geophysical flows and substrate entrainment

We report natural geophysical mass flows are among the most complex granular systems and their dynamics are often modified by the presence of an interstitial fluid. Prediction of their runout requires the development of models estimating the solid stresses in these hazardous currents wherein excess pore-fluid pressure can develop. We use discrete element modelling (DEM-CFD) with a Coarse-Graining post-processing technique (CG) to investigate the rheology of unsteady gas-particle fluidized to non-fluidized granular beds placed on horizontal and inclined planes. Similar to fluidized beds immersed in viscous fluids, the effective friction coefficient of air-fluidized beds can be defined as a function of the classic μ(I)-rheology and the non-dimensional fluid or solid pressure to explain the failure and dynamics of granular flows with excess pore pressure on inclines. However, dilation imposed by fluid drag and particle collisions in gas-particle fluidized beds can drastically change its effective frictional properties. In contrast with the common assumption in water-particle flows that granular temperature is negligible, in our gas-particle simulations, the contribution of the velocity fluctuations to the stress tensor is significant. Hence, the shear stress is found to be non-zero even when the flow is fully fluidized in the inertial regime. These results suggest the need to better understand velocity fluctuations to predict the effective viscosity of sheared fluidized mixtures and are relevant for many applications. Notably, a unified approach is useful for many geophysical flows that encompass a range of fluidization conditions in a single flow such as pyroclastic density currents and snow avalanches.

58 GEOSCIENCES↗

DOE OSTI2025

Coarse Graining Discrete Element Method Information in Particle-in-Cell Length Scales Using a Machine Learning Approach

This report details the development of a machine learning (ML)-driven framework to coarse-grain inter-particle collision dynamics from high-fidelity Discrete Element Method (DEM) simulations to Particle-in-Cell (PIC) scales for gas-solid systems. Traditional PIC models, while computationally efficient, rely on empirical granular stress formulations that fail to capture the full complexity of collision physics, particularly the heterogeneity in particle dynamics. This study adopts a bottom-up approach, integrating insights from DEM simulations to improve the physical fidelity and interpretability of PIC-scale models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Solidification of REDC Organics For Disposal As Solid Waste

The Radiochemical Engineering Development Center (REDC) generates various liquid organic wastes from processing irradiated targets to recover heavy elements. In the past, these organics were discharged to the Oak Ridge National Laboratory (ORNL) liquid low-level waste (LLLW) system, along with the aqueous waste. Because of a reduction in aqueous LLLW from other ORNL generators and an increase in the radionuclide concentration, particularly 238 Pu, in the REDC organic waste stream, the organics can no longer be discharged to the LLLW system. The plan is to solidify the liquid organic waste for disposal as solid waste. Solidifying the organic liquids using PM-199 Organoclay ® would produce solid waste forms with no free liquid, which should qualify for disposal at the Waste Isolation Pilot Plant. Granular Organoclay can be added to the organic waste solutions until there is a dry layer on top of the liquid and then allowed to cure for a few hours to produce a solid wasteform.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Mesoscale simulations of pressure-shear loading of granular tungsten carbide

Numerical simulations of pressure-shear loading of a granular material are performed using the shock physics code CTH. A simple mesoscale model for the granular material is used that consists of a randomly packed arrangement of solid circular or spherical grains of uniform size separated by vacuum. The grain material is described by a simple shock equation of state, elastic perfectly plastic strength model, and fracture model with baseline parameters for WC taken from previous mesoscale modeling work. Simulations using the baseline material parameters are performed at the same initial conditions of pressure-shear experiments on dry WC powders. Except for some localized flow regions appearing in simulations with an approximate treatment of sliding interfaces among grains, the samples respond elastically during shear, which is in contrast to experimental observations. By extending the simulations to higher shear wave amplitudes, macroscopic shear failure of the simulated samples is observed with the shear strength increasing with increasing stress confinement. The shear strength is also found to be strongly dependent on the grain interface treatment and on the fracture stress of the grains, though the variation in shear strength due to fracture stress decreases with increasing stress confinement. At partial compactions, the transverse velocity histories show strain-hardening behavior followed by formation of a shear interface that extends through the transverse dimensions of the sample. Near full compaction, no strain hardening is observed and, instead, the sample transitions sharply from an elastic response to formation of an internal shear interface. Agreement with experiment is shown to worsen with increasing confinement stress with simulations overpredicting the shear strengths measured in experiment. The source of the disagreement can be ultimately attributed to the Eulerian nature of the simulations, which do not treat contact and fracture realistically.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Pore connectivity influences mass transport in natural rocks: Pore structure, gas diffusion and batch sorption studies

For this work, six rocks (one granodiorite, one limestone, two chalks, one mudstone, and one dolostone) with different extents of heterogeneity at six different particle sizes (from 75 to 8000 μm) were studied to describe the effects of pore connectivity on mass transport. The methods applied were (i) porosity measurement of granular rocks, (ii) analyses of gas-phase diffusive transport in a bed of packed particles, along with a solid quartz method at these six particle sizes being developed to identify the contribution of intraparticle diffusion, and (iii) batch sorption tests of multiple ions (anions and cations) with subsequent analyses of inductively coupled plasma-mass spectrometry. Granular porosity measurement results reveal that with decreasing particle sizes, the effective porosities for the “heterogenous” group of rocks (Grimsel granodiorite and Edwards limestone) increase, whereas the porosities of another “homogeneous” group (two Israel chalk samples, Japan mudstone, and Wyoming dolostone) remain constant. Gas diffusion results show that the intraparticle gas diffusion coefficient among these two sample groups, varying in the magnitude of 10 -8 to 10 -6 m 2 /s, are not directly correlated to the porosity differences. Moreover, the batch sorption work displays a different affinity of rocks for various tracers. For Grimsel granodiorite, Japan mudstone, and Wyoming dolostone, the adsorption capacity of Sm 3+ and Eu 3+ increases as the particle size decreases. In general, this integrated research of grain size distribution, granular rock porosity, intraparticle diffusivity, and ionic sorption capacity gives insights into the pore connectivity effect on both physical and chemical transport behaviors for different lithologies and/or different particle sizes.

58 GEOSCIENCES↗

DOE OSTI2026

Deflagration to Detonation Transition Update: XDDT Code Modularization

A legacy FORTRAN 77 implementation of the Baer–Nunziato two-phase mixture theory for deflagration-to-detonation transition (DDT) in reactive granular materials—hereafter the XDDT (eXplosive DDT) code—has been modularized to Fortran 90 with modular structure, external input files, and adaptive mesh capability. During validation, two code defects were identified and corrected: an inconsistency in the nodal solid pressure evaluation and a nonphysical burn-front tracking criterion. The ignition criterion was also corrected to use the granular surface temperature from the interface heat transfer model, matching the original Baer implementation. An initial attempt to validate against Figure 3 of the original Baer and Nunziato (1986) paper revealed that the code’s detonation velocity on a 201-node mesh (5.5 km/s) was approximately 21% below the expected Chapman–Jouguet value for 70% TMD HMX (∼7 km/s). Validation was redirected to the piston-driven DDT experiments of McAfee et al. (1989), Shot B-9036, for which well-characterized ionization-pin data are available. With the compaction-burn coefficient calibrated to 𝐶 𝛼 = 75, the XDDT code reproduces the DDT transition time to within 0.4% and produces a steady-state detonation velocity within 4% of the McAfee experimental value of 6.36 km/s. The burn model was generalized to support pressure-dependent exponents, enabling application to nitrocellulose-based ball propellants (TS3659) with a cube-root pressure dependence. Validation against the Sandusky/Baer PDC82 piston-impact experiment yielded a reactive wave velocity of 2.3–2.8 km/s, in good agreement with the experimental value of ∼2.2 km/s, and wave coalescence within 5% of the experimental timing. The mathematical model, input parameter requirements, and a roadmap for extending XDDT to PETN with an autocatalytic burn model are presented.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2023

Advanced silicon tracking detector developments for the future Electron-Ion Collider

The proposed Electron-Ion Collider (EIC) will operate high-luminosity high-energy electron+proton and electron+nucleus collisions at the collision energies from 20 GeV to 141 GeV to solve several fundamental questions in the high energy and nuclear physics fields. Its instantaneous luminosity can reach 10 33-34 cm -2 s -1 and the bunching crossing rate is around 10 ns. The EIC project has received CD1 approval from the US DOE in 2021 and moves toward the machine design and preparation for construction. To realize various particle measurements with high precision at the future EIC, a low material-budget and high-granularity silicon vertex and tracking detector with fine spatial and momentum resolutions and nearly 4π solid angle coverage is desired. The Monolithic Active Pixel Sensor (MAPS) and AC Coupled Low Gain Avalanche Diode (AC-LGAD) technologies stand out of several advanced technology options for the EIC silicon vertex and tracking detector subsystems. The MAPS technology has advanced features of low material budget, low power consumption, good radiation resistance and fine spatial resolution. The AC-LGAD technology can achieve fast timing resolution. Latest studies and progress of the EIC silicon vertex and tracking detector conceptual design, performance validations in simulation and ongoing MAPS and AC-LGAD R&D will be shown. Furthermore, schedule and plan of the EIC project detector development will be discussed as well.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Wedge-Shaped Hopper Design for Milled Woody Biomass Flow

The bioenergy industry has been challenged by unstable flow and transport of milled biomass in material handling operations. Handling issues such as hopper clogging and auger jamming are attributed to knowledge gaps between existing handling units designed for bulk solids and their suitability for milled biomass with high compressibility. This work investigates various flow behaviors of granular woody biomass in wedge-shaped hoppers. Herein, hopper flow physical experiments and numerical simulations are conducted to study the influence of the critical material attributes and critical processing parameters on the flow pattern, arching, and throughput. The results show that (1) the preferred flow pattern, mass flow, can be achieved by controlling the material’s internal friction angle, hopper inclination, and hopper wall friction; (2) hopper arching, governed by the competing gravity-driven force against flow resistance from material internal friction and material–wall friction, can be controlled by the hopper wall friction angle and the inclination angle; and (3) flow throughput can be accurately estimated from our empirical equation with inputs of hopper outlet geometry and particle-scale to bulk-scale material attributes. This study elucidates woody biomass flow physics and provides guidance for industrial equipment design.

09 BIOMASS FUELS↗

DOE OSTI2023

Finite element modeling of biomass hopper flow

Hoppers are widely used biomass handling devices that channel bulk biomass from storage to subsequent handling equipment. Jenike’s longstanding approach, based on the Mohr-Coulomb model, has been successfully used to design hoppers handling cohesionless granular materials such as grains and other agricultural produces. However, designing a hopper to ensure reliable biomass flow is found to be challenging due to cohesion, irregular particle shape, and bulk material elastoplasticity. This study aims to address the biomass handling engineering challenge with alternative constitutive material models concerning the flow behavior of bulk solids. Finite element modeling is an approach that allows for implementation of different material models, whose underlying constitutive theories assist in investigating the origin and manifestation of bulk mechanical behavior of granular materials. This study focuses on the incipient gravity hopper flow of two types of biomass feedstocks, i.e., ground corn stover and Douglas fir wood. Three widely used constitutive material models, i.e., Mohr-Coulomb model, modified Cam-Clay model, and Drucker-Prager/Cap model, are implemented. Using the flow pattern represented by the volume of biomass exhibiting more than 7% of axial strain (Kamath and Puri, 1999), the finite element model predicts that the bulk corn stover particulate material forms an arch, which represents a hampered transition from the static state to the dynamic flow-state out of the hopper, whereas bulk Douglas fir wood particulate material develops a reliable mass flow pattern. A laboratory scale hopper was used to experimentally determine the biomass flow conditions, which were subsequently compared with the predicted onset of flow by a finite element model (FEM). The developed FEM was found to correctly predict the initiation of mass flow for the milled Douglas fir wood, whereas corn stover was predicted to establish a strong core flow suggesting an unreliable handling characteristic. This observation aligns with the reported poor handling of milled corn stover.

09 BIOMASS FUELS↗