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At least 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

System Configuration Evaluation for Process Settling of Hanford Waste Solid Particles

Direct Feed High-Level Waste (DFHLW) is a potential flowsheet operations approach to initiating high-level waste (HLW) vitrification prior to completion of the Hanford Waste Treatment and Immobilization Plant (WTP) Pretreatment Facility. A settle/decant process has been proposed to concentrate solids prior to delivery to the WTP HLW Facility during DFHLW operations, wherein the solids in a settled layer would be remixed with the supernatant liquid remaining after decanting operations to provide the feed at required solids concentrations. Settling would be used in lieu of purpose-built filtration or other solids separation equipment. Pacific Northwest National Laboratory (PNNL) is providing baseline technical support to the Washington River Protection Solutions (WRPS) Flowsheet Integration group. To support planning for DFHLW, WRPS previously requested that PNNL evaluate the current data set available to predict the time needed for HLW solids to settle and the solids concentration and strength of that settled layer, to identify gaps in the understanding and predictive capability of HLW solids waste settling times, and to provide scoping estimates of the potential settling times. Eight technical gaps were identified for predicting settling times and characteristics of the formed sediment layers. In addition to the data gaps, an overarching observation was made that there is significant variation in behavior of settling rate and settled layer data. The settling time required to concentrate solids via a settle/decant process was determined from the limited data to have a difference of potentially more than a factor of 5,000 in the estimated settling times, varying from 0.2 to 1,060 days for example depending on process vessel depth and final sediment solids concentration. In contrast, successful processes of liquid-forward output streams resulting from in-tank settling and decanting forward liquid have been reported for operations conducted at the Hanford Site. The purpose of this current report is to further support DFHLW planning by evaluating double-shell tank (DST) and alternate vessel equipment and operational configurations to enable optimization of the settle/decant process to concentrate solids. Hanford waste processing behavior specific to liquid feed availability following a slurry transfer in a DST is summarized, including process stream characteristics and process equipment configurations. The performance of DST process equipment configurations is evaluated for possible improvements using computational fluid dynamics (CFD) and simple analytical models. Potential new vessel design(s) specific to enabling effective settle/decant processes, and cursory summary of other separate and inline solids separations processes, are also provided. The CFD results indicated that improvement in outflow solids concentration was promoted by a reduction in the slurry flow rate, angling the distributor nozzles downward, and lifting the transfer pump. The solid-liquid analysis evaluating particle trajectory confirmed that the potential for particle ingestion (in the transfer pump) was decreased with increased radial separation between the inlet and outlet (transfer pump inlet), decreased inlet flow, and decreased liquid density and viscosity for a neutrally buoyant inlet flow. An assessment was also made of the potential for inflow configuration changes to result in the discrete mounding or piling of solids within the tank. Based on the characterization of the settled waste to date, HLW sediments will be unlikely to sustain a substantial angle of repose to facilitate significant variations in the elevation of the settled solids.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

X-ray and neutron scattering measurements of ordering in a Cu 46 Zr 54 liquid

The structural evolution of the equilibrium and supercooled Cu 46 Zr 54 liquids was investigated with a combination of elastic neutron scattering (with isotopic substitution) and synchrotron x-ray scattering studies. The partial pair correlation functions were determined over a wide temperature range (~270 °C). These show that the Cu–Cu and Zr–Zr ordering increases as the temperature decreases, while the Cu–Zr ordering decreases. We note this surprising result is in contradiction with the results from molecular dynamics studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A particle finite element-based model for droplet spreading analysis

Here, a particle finite element method-based model is proposed to analyze droplet dynamics problems, particularly droplet spreading on solid substrates (wetting). The model uses an updated Lagrangian framework to formulate the governing equations of the liquid. The curvature of the liquid surface is tracked accurately using a deforming boundary mesh. In order to predict the spreading rate of the droplet on the solid substrate and track the corresponding contact angle evolution, dissipative forces at the contact line are included in the formulation in addition to the Navier-slip boundary conditions at the solid–liquid interface. The inclusion of these boundary conditions makes it possible to account for the induced Young’s stress at the contact line and for the viscous dissipation along the solid–liquid interfacial region. These are found to be essential to obtain a mesh-independent physical solution. The temporal evolution of the contact angle and the contact line velocity of the proposed model are compared with spreading droplets and micro-sessile droplet injection experiments and are shown to be in good agreement.

42 ENGINEERING↗
DOE OSTI2021

Phases of the hydrogen isotopes under pressure: metallic hydrogen

Hydrogen is the simplest molecule in nature. One of the key problems and challenges in condensed matter physics is to understand the phases, properties, and structure of hydrogen as a function of pressure and temperature. Over 80 years ago Wigner and Huntington predicted that if solid molecular hydrogen was sufficiently compressed, it would transform to an atomic metal. Later, a second pathway emerged; it was predicted that if heated to high temperatures under pressure it would transform to liquid atomic hydrogen; this form of metallic hydrogen makes up ~90% of the planet Jupiter. The prediction of high temperature superconductivity of solid atomic metallic hydrogen stimulated the experimental community to produce this material . For decades hydrogen defied the experimental efforts to transform it. Using diamond anvil cells, metallic hydrogen has recently been produced at a pressure of ~5 million atmospheres, significantly greater than the pressure at the center of the earth. Liquid atomic metallic hydrogen has been produced at temperatures of a few thousand degrees Kelvin in diamond anvil cells, as well as in dynamic experiments. We review the seemingly simple, but actually complex properties of this quantum solid and metal and the decades of development and progress to achieve this important fundamental result.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Bespoke Liquid/Liquid Interfaces (Final Technical Report)

The goal of DE-SC0001815 was to advance the basic science of liquid:liquid interface formation, to develop a deeper understanding of the mechanisms of phase separation and the essential relationships between solution composition, organization and dynamics that underlie the kinetic regime of solvent extraction. This included learning how interfacial organization and dynamics alters the properties of the primary coordination sphere of ions and the free energy of transport of ions complexes across a phase boundary. We relied primarily upon classical molecular dynamics studies to determine the equilibrium ensembles of these complex systems, but also utilized ab-initio MD and cluster-based density functional theory (DFT) calculations when more detailed investigation of the electronic structure was needed. We continued development of graph-theory based analyses to elucidate hierarchical correlations and expanded into geometric topology methods to quantify the collectively organized structures that can organize at a liquid/liquid interface during solute transport. One of the main conclusions was from the observation of two distinct mechanisms for solute transport - those that derive from amplifications of interfacial heterogeneity and surface roughness, and those wherein surface roughness has been dampened and instead collectively organized macrostructures work to bring solutes into the organic phase. It was our aim to create a concrete chemical model of the underlying driving forces behind interfacial primary and secondary structure formation and to map out the energetic features of solute transport so that tailored liquid/liquid can be developed that have characteristic kinetic features associated with mass transport.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Volatile Fatty Acid Recovery from Arrested Anaerobic Digestion for the Production of Sustainable Aviation Fuel: A Review

The process of producing sustainable aviation fuel (SAF) from organic waste involves the use of volatile fatty acids (VFAs) as intermediates that are obtained via arrested anaerobic digestion (AAD) and VFA recovery. This recovery process often requires several steps, including dewatering, filtration, extraction, and purification. The recovery of VFAs is crucial for their upgrading and can pose a challenge in the production of SAF from organic waste due to high costs and compatibility issues. This review discusses various dewatering methods, including centrifuges, belt filter presses, and screw presses, and explores conditioning technologies that can improve dewatering performance. It also introduces filtration technologies, with a focus on dynamic filtration, which shows promise in addressing the issue of membrane fouling. Additionally, the review describes extraction technologies such as electrodialysis, adsorption, and liquid–liquid extraction (LLE). By providing insights into these different techniques, the review aims to contribute to the development of an integrated VFA recovery process with low carbon footprint.

09 BIOMASS FUELS↗
DOE OSTI2025

Development for Integrated System-Level Analysis Capabilities in SAM for Molten Salt Reactors

In recent years, there has been renewed interest in Molten Salt Reactors (MSRs) for their potential advantages compared to reactors that rely on solid fuel. In response to such interest, many methods and codes have been developed to capture the unique features of MSRs. Among them, the System Analysis Module (SAM) is a modern system analysis tool that provides fast-running, modest-fidelity, whole-plant transient analysis capabilities, essential for fast-turnaround design scoping and engineering analyses of advanced reactor concepts. For liquid-fuel MSRs, the complex physics and chemistry involved in MSR operation—such as reactor kinetics, fluid flow, heat transfer, and salt composition dynamics—pose significant challenges for system-level modeling. Specific modeling capabilities are needed for system-level transient simulation. This paper presents recent advancements in SAM capability enhancements for system-level modeling of MSRs, focusing on improved simulation fidelity, computational efficiency, and multi-physics integration. Key enhancements include the development of species transport, Delayed Neutron Precursor (DNP) drift, modified Point Kinetics Equations (PKE), decay heat modeling, key fission product behavior, salt corrosion, and thermal-hydraulic coupling, as well as code robustness and performance enhancements for MSR applications. The code enhancement allows for better predictive accuracy in safety analysis, transient behavior, and operational optimization, thus supporting the design and licensing of next-generation MSRs. Results from case studies are presented to demonstrate the benefits of these enhancements in accurately capturing key reactor transient behaviors.

Hu, Rui (ORCID:0000000237712920)↗
DOE OSTI2024

Dynamic Nanocrystal Superlattices with Thermally Triggerable Lubricating Ligands

The size-dependent and collective physical properties of nanocrystals (NCs) and their self-assembled superlattices (SLs) enable the study of mesoscale phenomena and the design of metamaterials for a broad range of applications. However, the limited mobility of NC building blocks in dried NCSLs often hampers the potential for employing postdeposition methods to produce high-quality NCSLs. In this study, we present tailored promesogenic ligands that exhibit a lubricating property akin to thermotropic liquid crystals. The lubricating ability of ligands is thermally triggerable, allowing the dry solid NC aggregates deposited on the substrates with poor ordering to be transformed into NCSLs with high crystallinity and preferred orientations. The interplay between the dynamic behavior of NCSLs and the molecular structure of the ligands is elucidated through a comprehensive analysis of their lubricating efficacy using both experimental and simulation approaches. Coarse-grained molecular dynamic modeling suggests that a shielding layer from mesogens prevents the interdigitation of ligand tails, facilitating the sliding between outer shells and consequently enhancing the mobility of NC building blocks. Further, the dynamic organization of NCSLs can also be triggered with high spatial resolution by laser illumination. The principles, kinetics, and utility of lubricating ligands could be generalized to unlock stimuli-responsive metamaterials from NCSLs and contribute to the fabrication of NCSLs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

A transferable classical force field to describe glyme based lithium solvate ionic liquids

A non-polarizable force field for lithium (Li + ) and bis(trifluoromethanesulfonyl)imide (TFSI – ) ions solvated in diglyme at around 0.2 mol fraction salt concentration was developed based on ab initio molecular dynamics (AIMD) simulations and a modified polymer consistent force field model. A force–torque matching based scheme, in conjunction with a genetic algorithm, was used to determine the Lennard-Jones (LJ) parameters of the ion–ion and ion–solvent interactions. This force field includes a partial charge scaling factor and a scaling factor for the 1–4 interactions. The resulting force field successfully reproduces the radial distribution function of the AIMD simulations and shows better agreement compared to the unmodified force field. The new force field was then used to simulate salt solutions with glymes of increasing chain lengths and different salt concentrations. The comparison of the MD simulations, using the new force field, with experimental data at different salt concentrations and AIMD simulations on equimolar concentrations of the triglyme system demonstrates the transferability of the force field parameters to longer glymes and higher salt concentrations. Furthermore, the force field appears to reproduce the features of the experimental x-ray structure factors, suggesting accuracy beyond the first solvation shell, for equimolar salt solutions using both triglyme and tetraglyme as the solvent. Altogether, the new force field was found to accurately reproduce the molecular descriptions of LiTFSI-glyme systems not only at various salt concentrations but also with glymes of different chain lengths. Thus, the new force field provides a useful and accurate tool to perform in silico studies of this family of systems at the atomistic level.

25 ENERGY STORAGE↗
DOE OSTI2021

Liquid-induced topological transformations of cellular microstructures

The fundamental topology of cellular structures—the location, number and connectivity of nodes and compartments—can profoundly affect their acoustic, electrical5, chemical, mechanical and optical properties, as well as heat, fluid and particle transport. Approaches that harness swelling, electromagnetic actuation and mechanical instabilities in cellular materials have enabled a variety of interesting wall deformations and compartment shape alterations, but the resulting structures generally preserve the defining connectivity features of the initial topology. Achieving topological transformation presents a distinct challenge for existing strategies: it requires complex reorganization, repacking, and coordinated bending, stretching and folding, particularly around each node, where elastic resistance is highest owing to connectivity. Here we introduce a two-tiered dynamic strategy that achieves systematic reversible transformations of the fundamental topology of cellular microstructures, which can be applied to a wide range of materials and geometries. Our approach requires only exposing the structure to a selected liquid that is able to first infiltrate and plasticize the material at the molecular scale, and then, upon evaporation, form a network of localized capillary forces at the architectural scale that ‘zip’ the edges of the softened lattice into a new topological structure, which subsequently restiffens and remains kinetically trapped. Reversibility is induced by applying a mixture of liquids that act separately at the molecular and architectural scales (thus offering modular temporal control over the softening–evaporation–stiffening sequence) to restore the original topology or provide access to intermediate modes. Guided by a generalized theoretical model that connects cellular geometries, material stiffness and capillary forces, we demonstrate programmed reversible topological transformations of various lattice geometries and responsive materials that undergo fast global or localized deformations. In conclusion, we then harness dynamic topologies to develop active surfaces with information encryption, selective particle trapping and bubble release, as well as tunable mechanical, chemical and acoustic properties.

42 ENGINEERING↗
DOE OSTI2025

Liquid-liquid phase transition of hydrogen and its critical point: Analysis from ab initio simulation and a machine-learned potential

We simulate high-pressure hydrogen in its liquid phase close to molecular dissociation using a machine-learned interatomic potential. The model is trained with density functional theory (DFT) forces and energies, with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. We show that an accurate NequIP model, an E(3)-equivariant neural network potential, accurately reproduces the phase transition present in PBE. Moreover, the computational efficiency of this model allows for substantially longer molecular dynamics trajectories, enabling us to perform a finite-size scaling (FSS) analysis to distinguish between a crossover and a true first-order phase transition. Here, we locate the critical point of this transition, the liquid-liquid phase transition (LLPT), at 1200-1300 K and 155-160 GPa, a temperature lower than most previous estimates and close to the melting transition.

08 HYDROGEN↗
DOE OSTI2021

Validation of numerical models for seismic fluid-structure-interaction analysis of nuclear, safety-related equipment

Seismic design, qualification, and risk assessment of nuclear safety-related vessels filled with liquid will have to consider the interaction between the vessel (tank), the contained liquid, and submerged components, if any. Seismic fluid-structure-interaction (FSI) analysis of nuclear vessels will rely on numerical models, which are required to be verified and validated. This study validates previously-verified numerical models using test data generated from earthquake-simulator experiments involving a cylindrical tank. Two solvers in LS-DYNA for FSI simulations are used for the numerical analysis: Arbitrary-Lagrangian-Eulerian (ALE) and Incompressible Computational Fluid Dynamics (ICFD). Numerical and test results are compared for responses critical to seismic design of advanced reactor vessels: hydrodynamic pressures on the tank wall, reactions at the support, and wave heights of the contained liquid. Analysis is performed for one-, two-, and three-directional seismic inputs with a range of intensity, and rocking motions. The accuracy of the numerical results and different methods for outputting wave heights are discussed. Recommendations for validation of seismic FSI numerical models of advanced reactors are provided. As a result, the validation exercise presented in this study is broadly applicable to cylindrical tanks, regardless of industry sector.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2025

Efficient machine learning interatomic potentials robust for liquid and multiple solid polymorphs of NaF and KF

Achieving atomic-level understanding of crystallization of molten salts is of importance to a wide range of technological applications. Recent work [Fan et al., Proc. Natl. Acad. Sci. USA 122, e2425702122 (2025)] revealed that crystal nucleation in molten LiF salt is a multistage process according to the molecular-dynamics (MD) simulations based on an atomic cluster expansion (ACE) machine-learning interatomic potential (MLIP). In order to understand the influence of increasing cation size on nucleation pathways and nucleation rates of molten fluoride salts, here we develop two new ACE MLIPs for NaF and KF. The two ACE MLIPs feature DFT-SCAN-level accuracy for liquid and multiple solid polymorphs over a wide temperature (0–2000 K) and pressure (0–100 GPa) range, and also reproduce well a number of experimental data for solid and liquid equilibrium properties. The efficiency of the two ACE MLIPs enable million-atom-scale or microsecond-scale MD simulations. The two general-purpose ACE MLIPs are expected to be useful for atomistic simulations for different purposes, in addition to studying crystallization of molten NaF and KF salts.

Crystal melting↗
DOE OSTI2024

Calibration and validation of the foundation for a multiphase strength model for tin

In this work, the Common Model of Multi-phase Strength and Equation of State (CMMP) model was applied to tin. Specifically, calibrations of the strength-specific elements of the CMMP foundation were developed with a combination of experiments and theory, and then the model was validated experimentally. The first element of the foundation is a 10 multi-phase analytic treatment of the melt temperature and the shear modulus for the solid phases. These models were parameterized for each phase based on ab initio calculations using the software VASP (Vienna Ab initio Simulations Package) based on density functional theory (DFT). The shear modulus model for the ambient β phase was validated with ultrasonic sound speed measurements as a function of pressure and temperature. The second element of the foundation is a viscoplastic strength model for the β phase, upon which strength for inaccessible higher-pressure phases can be scaled as necessary. The stress-strain response of tin was measured at strain rates of 10 -3 to 3 x 10 3 s -1 and temperatures ranging from 87 to 373 K. The Preston-Tonks-Wallace (PTW) strength model was fit to that data using Bayesian model calibration. For validation, six forward and two reverse Taylor impact experiments were performed at different velocities to measure large plastic deformation of tin at strain rates up to 10 5 s -1 . The PTW model accurately predicted the deformed shapes of the cylinders, with modest discrepancies attributed to the inability 20 of PTW to capture the effects of twinning and dynamic recrystallization. Some material in the simulations of higher velocity Taylor cylinders reached the melting temperature, thus testing the multiphase model because of the presence of a second phase, the liquid. In simulations using a traditional modeling approach, the abrupt reduction of strength upon melt resulted in poor predictions of the deformed shape and non-physical temperatures. With CMMP, the most deformed material points evolved gradually to a mixed solid-liquid but never fully liquid state, never fully lost strength, 25 stayed at the melt temperature as the latent heat of fusion was absorbed, and predicted the deformed shape well.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Verification of numerical models for seismic fluid-structure interaction analysis of internal components in liquid-filled advanced reactors

Earthquake shaking of a liquid-filled advanced reactor induces fluid-structure interaction (FSI) between the reactor vessel (tank), its internal components, and the contained liquid. Seismic design, qualification, and risk assessment of such reactors must consider fluid-structure responses, their geometries and support conditions, and three-directional seismic inputs, all of which require numerical simulations. Numerical models used for analysis of safety-related nuclear equipment must be verified and validated. Here, this paper verifies numerical models of submerged components using analytical solutions. Seismic FSI analysis of the numerical models is performed using the Arbitrary Lagrangian-Eulerian (ALE) and Incompressible Computational Fluid Dynamics (ICFD) solvers in LS-DYNA. Prior analytical solutions are reworked in this paper, and calculation errors are identified and corrected. The solutions address frequencies of two concentric cylindrical pipes filled with liquid: the inner pipe is a submerged component, and the outer pipe contains the liquid. A unitless frequency coefficient is defined and presented for pipes of different materials, filled with different liquids, and with a range of dimensions for application to advanced reactors. The numerical models are verified here by comparing the lateral frequencies of submerged components with those calculated using the corrected analytical solutions. Recommendations for verification of numerical models of internal components in advanced reactors for seismic FSI analysis are provided. Although the unitless frequency coefficients and verification procedures are developed for application to advanced nuclear reactors, they are broadly applicable to FSI analysis of submerged components in liquid-filled vessels such as storage tanks, boilers, and steam generators.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Entropy production in model colloidal suspensions under shear via the fluctuation theorem

Dissipative systems often exhibit novel and unexpected properties. This is, for instance, the case of simple liquids, which, when subjected to shear and after reaching a steady state, can exhibit a negative entropy production over finite length scales and timescales. This result, among others, is captured by nonequilibrium relations known as fluctuation theorems. Using nonequilibrium molecular dynamics simulations, we examine how, by fine-tuning the properties of the components of a complex fluid, we can steer the nonequilibrium response of the fluid. More specifically, we show how we control the nonequilibrium probability distribution for the shear stress and, in turn, how often states with a negative entropy production can occur. To achieve this, we start by characterizing how the size for the liquid matrix impacts the probability of observing negative entropy states, as well as the timescale over which these can be observed. We then measure how the addition of larger particles to this liquid matrix, i.e., simulating a model colloidal suspension, results in an increase in the occurrence of such states. As a result, this suggests how modifications in the composition of the mixture and in the properties of its components lead to an increase in the probability of observing states of negative entropy production and, thus, for the system to run in reverse.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Freeze range of a condensing gas propagating in a liquid helium-cooled tube

Understanding air propagation and condensation following a catastrophic vacuum break in particle accelerator beamlines cooled by liquid helium is crucial for maintaining the operational safety of these facilities. Previous experimental investigations on nitrogen gas propagation in both normal liquid helium (He I) and superfluid helium (He II) cooled copper tubes unveiled a nearly exponential deceleration of the gas propagation. A comprehensive theoretical model incorporating gas dynamics, heat transfer, and condensation mechanisms has been developed, which effectively reproduces various key experimental observations. An intriguing phenomenon uncovered in our model simulation is that the gas propagation appears to nearly stop beyond a certain distance from the location where condensation starts. We refer to this distance as the freeze range. In this paper, we present our systematic study of the freeze range at various inlet mass fluxes and tube diameters. We show that the results can be well described by a simple correlation. The underlying physical mechanism that supports this useful correlation is explained. Knowing the freeze range may allow accelerator engineers to develop protocols for controlling frost-layer contamination in the beamline tubes, which is of great practical importance.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

The homogeneous mixing of MgO and H 2 O at extreme conditions

Investigating water worlds presents a unique opportunity to understand the fundamental processes of planetary formation and evolution. One key aspect is characterizing the interactions between water and rock under the pressures and temperatures present within these worlds. Investigating the conditions for the homogeneous mixing of these materials is imperative to characterizing bulk properties and evolution of water-rich exoplanets. Here, in this study, we use density functional molecular dynamics simulations to study MgO-H 2 O mixtures at high pressure–temperature conditions where H 2 O occurs in solid, superionic, or liquid form. MgO, the representative rocky material, can be either solid or liquid. We start from 500 K at 120 GPa, increasing the temperature step by step up to 8000 K. By inspection, we determine the temperature at which MgO-HO homogeneously mix in our simulations. At 6000 K and 174 GPa is when we find the system to homogeneously mix. This heat-until-it-mixes approach provides us with an upper bound on the temperature for the mixing of MgO and H 2 O. We find that homogeneous mixing occurs at sufficiently low temperatures to be relevant for the collisional growth of a water-rich planet.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗