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DOE OSTI2023

High-temperature active oxidation of nanocrystalline silicon-carbide: A reactive force-field molecular dynamics study

Flexible woven SiC ceramics are prone to accelerated fiber embrittlement under high temperature oxidation in dynamic oxygen environments. The nanocrystalline structure of the constituent fibers impacts the reaction kinetics and phase transformations during active oxidation. However, fundamental understanding and quantification of grain boundary effects on oxidation behavior in nanocrystalline SiC remain elusive when temperatures exceed 1500 K. This study deploys large-scale molecular dynamics simulations with a reactive force-field to elucidate the complex roles of atomic oxygen reservoir conditions and grain size on oxidation kinetics and the nature of oxides produced in both monocrystalline and nanocrystalline 3C-SiC between 1100 K and 2000 K. The simulations with dynamically replenished oxygen provide good agreement with oxidation kinetics and activation energies for the monocrystalline Si(100) and C(100) orientations published in the available literature. This study reveals that, by contrast, nanocrystalline SiC samples exhibit two distinct oxidation kinetics with a transition point at 1500 K due to surface melting, which is supported by experimental evidence. The introduction of a grain-boundary network produces a two-fold decrease in oxidation activation energies compared to monocrystalline SiC below 1500 K. Above 1500 K, however, the activation energies rise substantially due to the formation of a liquid Si phase at the SiC/Si oxide interface. Further, it is shown that the stability of the interfacial liquid phase is promoted by incoherent grain boundaries in the crystalline SiC. These findings are important for the deployment of nanocrystalline SiC fibers in advanced thermal protection systems for high-temperature applications.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Toward full simulations for a liquid metal blanket: part 2. Computations of MHD flows with volumetric heating for a PbLi blanket prototype at Ha ~10 4 and Gr ~10 12

On the pathway toward full simulations for a liquid metal (LM) blanket, this part 2 extends a previous study of purely magnetohydrodynamic (MHD) flows in a DCLL blanket in reference Chen et al (2020 Nucl. Fusion 60 076003) to more general conditions when the MHD flow is coupled with heat transfer. The simulated prototypic blanket module includes all components of a real LM blanket system, such as supply ducts, inlet and outlet manifolds, multiple poloidal ducts and a U-turn zone. Volumetric heating generated by fusion neutrons is added to simulate thermal effects in the flowing lead–lithium (PbLi) breeder. The MHD flow equations and the energy equation are solved with a DNS-type finite-volume code ‘MHD-UCAS’ on a very fine mesh of 470 × 10 6 cells. The applied magnetic field is 5 T (Hartmann number Ha ~ 10 4 ), the PbLi velocity in the poloidal ducts is 10 cm s –1 (Reynolds number Re ~10 5 ), whereas the maximum volumetric heating is 30 MW m –3 (Grashof number Gr ~ 10 12 ). Four cases have been simulated, including forced- and mixed-convection flows, and either an electrically conducting or insulating blanket structure. Various comparisons are made between the four computed cases and also against the purely MHD flows computed earlier in reference Chen et al (2020 Nucl. Fusion 60 076003) with regards to the (1) MHD pressure drop, (2) flow balancing, (3) temperature field, (4) flows in particular blanket components, and (5) 3D and turbulent flow effects. The strongest buoyancy effects were found in the poloidal ducts. In the electrically non-conducting blanket, the buoyancy forces lead to significant modifications of the flow structure, such as formation of reverse flows, whereas their effect on the MHD pressure drop is relatively small. In the electrically conducting blanket case, the buoyancy effects on the flow and MHD pressure drop are almost negligible.

Physics↗

DOE OSTI2026

A Full-Induction Magnetohydrodynamics Solver for Liquid Metal Fusion Blankets in Vertex-CFD

Multiphysics modeling of liquid metal fusion blankets, which produce tritium and convert energy of neutrons created via fusion reactions into heat, is crucial for predicting performance, ensuring structural integrity, and optimizing energy production. While traditional blanket modeling of liquid metal flows during normal steady operating conditions commonly employs the inductionless approximation of the magnetohydrodynamics (MHD) equations, transient scenarios, when the plasma-confining magnetic field varies on millisecond time scales, require a full-induction MHD approach that dynamically evolves the magnetic field via the time-dependent induction equation. This paper presents the formulation, implementation, and initial verification of a full-induction MHD solver integrated within the open-source Vertex-CFD framework, which aims to achieve tight multiphysics coupling, a flexible software design enabling easy extension and addition of physics models, and performance portability across computing platforms. The solver utilizes finite element spatial discretization, implicit Runge–Kutta time integration, and an inexact Newton method to solve the resulting discrete nonlinear system, leveraging Trilinos packages for efficient computation. Verification against selected benchmark problems demonstrates accuracy and robustness of the solver. Furthermore, when the solver is applied to an idealized blanket model in 2.5D and full 3D, results obtained with Vertex-CFD are in good agreement with recently published quasi-2D simulations. These findings establish a computational foundation for future simulations of transient MHD phenomena in liquid metal blankets with Vertex-CFD, and open avenues for future extensions and performance optimizations.

Endeve, Eirik [ORNL] (ORCID:0000000312519507)↗

DOE OSTI2017

Coupling between the Dynamics of Water and Surfactants in Lyotropic Liquid Crystals

Bilayers composed of lipid or surfactant molecules are central to biological membranes and lamellar lyotropic liquid crystalline (LLC) phases. Common to these systems are phases that exhibit either ordered or disordered packing of the hydrophobic tails. In this work, we study the impact of surfactant ordering, i.e., disordered L α and ordered L β LLC phases, on the dynamics of water and sodium ions in the lamellar phases of dicarboxylate gemini surfactants. We study the different phases at identical hydration levels by changing the length of the hydrophobic tails; surfactants with shorter tails form L α phases and those with longer tails form L β phases. We find that the L α phases exhibit lower density and greater compressibility than the L β phases, with a hydration-dependent headgroup surface area. These structural differences significantly affect the relative dynamic properties of the phases, primarily the mobility of the surfactant molecules tangential to the bilayer surface, as well as the rates of water and ion diffusion. We find ~20–50% faster water diffusion in the L α phases compared to the L β phases, with the differences most pronounced at low hydration. This coupling between water dynamics and surfactant mobility is verified using additional simulations in which the surfactant tails are frozen. Our study indicates that gemini surfactant LLCs provide an important prototypical system for characterizing properties shared with more complex biological lipid membranes.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2018

Solvate Ionic Liquids at Electrified Interfaces

Solvate ionic liquids (SILs) are a promising electrolyte for Li-ion batteries; thus, their behavior at electrified interfaces is crucial for the operation of these batteries. We report molecular dynamics simulation results for a prototypical SIL of lithium triglyme bis(trifluoro-methanesulfonyl)imide ([Li(G3)][TFSI]) sandwiched between electrified surfaces. At negatively charged as well as neutral electrodes, the electrolyte largely maintains the characteristics of SILs, e.g., a majority of the interfacial Li + ions remains coordinated by the similar number of oxygen atoms on G3 ligands as the bulk Li + ions. The persistence of the complex ions is attributed to the 1:1 Li-G3 ratio in bulk SILs and the fact that G3 molecules readily adapt to the interfacial environment, e.g., by aligning themselves with the surface to ensure good solvation of the interfacial Li + ions. Nevertheless, the interfacial Li + ions also display changes of solvation from that in bulk SIL by deviating from the molecular plane formed by the oxygen atoms on G3 ligands as electrodes become more negatively charged. Using density functional theory along with natural bond orbital calculations, we examine the effects of such structural distortion on the properties of the complex cation. Both the frontier orbital energies of the complex cation and the donor-acceptor interactions between Li + ions and G3 ligands are found to be dependent on the deviation of Li + ions from the molecular plane of the G3 ligands, which suggest that the reduction of Li + ions should be facilitated by the structural distortion. These results bear important implications for the nanostructures and properties of SILs near electrified interfaces during actual operations of Li-ion batteries and serve to provide guidance toward the rational design of new SILs electrolytes.

25 ENERGY STORAGE↗

DOE OSTI2026

Isolating solvent–solute hydrogen bonding interactions via 2D IR solvation shell spectroscopy

The solvation shell around a solute is a fundamental feature of liquid-phase solutions, determining the behavior and properties of both the solute and the overall solution. Direct experimental measurements of the solvation shell properties are challenging due to the strong signals generated from the bulk solvent, which overwhelm the small contribution of the solvation shell. Here, we use ultrafast two dimensional infrared (2D IR) spectroscopy and intermolecular cross-peaks to isolate the IR absorption spectrum of methanol molecules in the solvation shell surrounding the solute N-methylacetamide. We demonstrate that the intermolecular coupling between the solvent and solute vibrations is indirectly mediated by a low-frequency hydrogen-bonding mode, suggesting an important mechanism for anharmonic coupling induced by hydrogen bonds. From the relative frequency shifts and cross-peak anisotropy, we find that methanol molecules surrounding N-methylacetamide form stronger and distinctly oriented hydrogen bonds than those in the bulk solvent. Here, we also compare these results with the solvent spectra of the solute N,N-dimethylacetamide to investigate how solute structural changes alter the solvation shell and the contribution of N–H hydrogen bond donation. Our results are supported by molecular dynamics simulations, which provide detailed insights into the hydrogen-bonding distributions. Through these results, we demonstrate 2D solvation shell spectroscopy to be a valuable method for investigating solvation structures and dynamics without interference from the bulk solvent.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Crystallization and Thermoelectric Transport in Semiconductor Micro- and Nanostructures Under Extreme Conditions

This project focused on thermoelectric transport in semiconductor micro and nanostructures where moderate and typical operating voltages and currents lead to extreme thermal gradients and current densities. Models that describe behavior of semiconducting materials typically assume an equilibrium condition or slight deviations from it. In these cases the generation-recombination processes are assumed to have reached a local equilibrium for a given temperature. Hence, free carrier concentrations and their mobilities, band-gap, thermal conductivity, thermoelectric properties, mobility of atoms and mechanical properties of the material, can be described as a function of temperature. In the case of PN junctions under electrical bias, carrier concentrations can change up to ~ 1020 cm-3 and a drift-diffusion approximation is typically used to obtain the carrier concentrations while assuming that the material properties do not change. In non-equilibrium conditions, the assumption that the material properties remain the same may not be valid. While the increased conduction-band electron concentration may not have a drastic effect on the material, large hole concentration is expected to soften the material as ‘a hole’ comes into existence as a broken bond in the lattice. As the hole density approaches 1022 cm-3, the number of bonds holding the lattice together is significantly reduced, making it easier to break additional bonds, reduce band-gap and inhibit phonon transport. As these holes move away from where they were generated, local properties are expected to deviate significantly from the equilibrium case. Hence, temperature alone is not sufficient to describe the behavior of the material. The behavior of the solid material close to a molten region (liquid-solid interfaces) is also expected to deviate from the equilibrium case as a function of hole injection rate, which can be drastically increased or decreased in the presence of an electric field. In the past years we have investigated the possible thermoelectric explanation of asymmetric melting of self-heated Si micro-structures using equilibrium materials’ properties that exist in the literature. We have analyzed the contribution of the electrons and the holes and identified the generation-transport-recombination of minority carriers (GTR) as the reason for an extreme change in the thermal profile in presence of strong generation and electric field. A more complete analysis required construction of models that capture the individual generation and recombination processes to understand the thermal profile as well as the possibility of electronic softening and non-equilibrium melting of the structure below melting temperature. The possibility of melting a material at a lower temperature breaks the correlation between the atomic mobility and the kinetic energy in the system for a given temperature and may allow alternative growth processes. This may also be the mechanism behind ‘amorphization-without-melting in layered structures heated with laser pulses’ that has been reported earlier. The conventional models for semiconductors are constructed for low temperature operation and their projections to higher temperatures do not yield reasonable carrier concentrations. Using these models, the free hole concentrations are calculated to be on the order of 1019 cm-3 at melting, which also do not correlate well with the latent heat of fusion. The melt is expected to correspond to broken bond concentrations on the order of the atomic density (~5x1022 cm-3 for Silicon). Hence, using conventional models the thermoelectric contribution expected from the GTR process is estimated to be much smaller than it likely is. Our work focused on improving the computational models and electrical characterization of materials and devices to better understand thermoelectric trabsport under extremen thermal gradients and current densities. Specifically, during this project, we have - Expanded our computational models to include self-consistent solution of Poisson charge equation (together with current and heat equations currently solved) for improved accuracy of role of bipolar conduction, - Developed a crystallization model incorporating experimentally determined nucleation rates and growth velocities to enable simulation of grain growth, growth-from-melt, filament formation and retention, - Performed high-temperature characterization of relevant materials (including metal contacts, interfacial and insulation layers); electrical and thermal conductivities, Seebeck coefficient, carrier mobility and concentration, - Performed High-speed device-level characterization of metastable amorphous and crystalline phases, crystallization and amorphization dynamics, melting and crystalline growth-from-melt, - Observed and characterized formation of microplasmas in electrically stressed ZnO nanoforests.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Improving Stability of Zeolites in Aqueous Phase via Selective Removal of Structural Defects

This work reports significant improvement in the hydrothermal stability of a well-characterized BEA zeolite via the selective removal of structural defects. Recent work suggests that the presence of silanol defects destabilizes the framework integrity of most zeolites and makes them susceptible to hydrolysis of the siloxy bonds by hot liquid water. The described approach allows for a key removal of silanols as shown with 29Si-MAS-NMR. Subsequently, the material stability in hot liquid water, measured by retention of its crystallinity with X-ray diffraction (XRD), is found to be superior to defective zeolites. In addition, N2-sorption measurements (BET) and transmission electron microscopy (TEM) show the formation of different types of mesoporosity for water-treated stabilized and unmodified materials. While the sorption capacity for untreated materials drops, related to re-precipitation of dissolved silica and pore blocking, the stabilized material retains its microporosity and improves its overall sorption capacity. The authors would like to thank B. W. Arey (PNNL) for HIM measurements and I. Arslan for TEM imaging. This work was supported by the U. S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. SP and MD acknowledge support by the Materials Synthesis and Simulation Across Scales (MS3 Initiative) conducted under Laboratory Directed Research & Development Program at PNNL.

Environmental Molecular Sciences Laboratory↗

NASA NTRS2019

Corrosion on Mars: Effect of the Mars Environment on Spacecraft Materials

This report presents the results of a one-year project, funded by NASA’s Kennedy Space Center Innovation Fund in FY18, to conduct a theoretical study on the effect of the Mars environment on spacecraft materials. Corrosion resistance is one of the most important properties in selecting materials for landed spacecraft and structures that will support surface operations for the human exploration of Mars. Currently, the selection of materials is done by assuming that the corrosion behavior of a material on Mars will be the same as that on Earth. This is understandable since there is no data on the corrosion resistance of materials in the Mars environment. However, given that corrosion is defined as the degradation of a metal that results from its chemical interaction with the environment, it cannot be assumed that corrosion is going to be the same in both environments since they are significantly different. The goal of this research was to develop a systematic approach to understand corrosion of spacecraft materials on Mars by conducting a literature search of available data, relevant to corrosion in the Mars environment. This project was motivated by the suggestion, by a team of researchers, that some of the structural degradation observed on Curiosity's wheels may have been caused by corrosive interactions with the transient liquid brines, reported to be present on Mars, while the most significant damage was attributed to rock scratching. An extensive literature search, on data relevant to corrosion on Mars, confirmed the need to investigate the interaction between materials, used for spacecraft and structures designed to support long-term surface operations on Mars, and the Mars environment. Previous preliminary experiments, designed to look at the interaction between aerospace aluminum alloy (AA7075-T73) and the gases present in the Mars atmosphere, at 20 degC and a pressure of 700 Pa, showed that there is an interaction between the small amount of oxygen present in the Mars gas and the alloy, when there is a scratch that removes the protective aluminum oxide film. Further studies are needed to consider many other important components of the Mars environment that can affect this interaction such as: the presence of brines, the interaction between these brines and materials, the effect of radiation on these interactions, and the possible catalytic effects of the clays present in the Martian regolith. This theoretical study provides strong justification to conduct experimental work to investigate the interaction between spacecraft materials with simulated Martian environments to reduce Mars exploration costs.

Calle, Luz M.↗

DOE OSTI2025

Pressure-driven density match nucleates metastable r8 phases from amorphous Si and Ge

The pressure–temperature phase behavior of covalent disordered solids such as amorphous silicon and germanium is complex. Questions remain on possible glass transitions, on polyamorphism via amorphous–amorphous transitions, on connections with liquid–liquid transitions, on structure-behavior relationships, and on their potential as precursor for novel methods for material discovery. Here we demonstrate experimentally the nucleation of a metastable, four-fold coordinated rhombohedral r8 phase from pure amorphous silicon and germanium upon room temperature compression at pressures below 10 GPa. Accompanying theory reveals a strong pressure-driven distortion of the bond angle transforming the starting tetrahedral low-density amorphous network to a distorted four-fold coordinated medium-density state. This state is of lower density than metallic high-density networks, resembles the crystalline r8 phase and initiates its nucleation. Our finding shows that polyamorphism is not the only possible transformation mode for these amorphous solids and that instead nucleation of interesting functional phases at potentially useful pressures is possible. Such novel access modes to metastable structures are critical for future exploitability and could be useful for other tetrahedral materials including carbon, where the related (bc8) post-diamond phase remains elusive. Our observed density match between an amorphous and a metastable crystalline phase clearly allows for a new phase transition pathway, while corresponding theory demonstrates how carefully validated atomistic simulations can guide prediction, discovery and synthesis of novel material structures.

Materials discovery↗

DOE OSTI2022

Studying the Richtmyer–Meshkov instability in convergent geometry under high energy density conditions using the Decel platform

The “Decel” platform at Sandia National Laboratories investigates the Richtmyer–Meshkov instability (RMI) in converging geometry under high energy density conditions [Knapp et al., Phys. Plasmas 27, 092707 (2020)]. In Decel, the Z machine magnetically implodes a cylindrical beryllium liner filled with liquid deuterium, launching a converging shock toward an on-axis beryllium rod machined with sinusoidal perturbations. The passage of the shock deposits vorticity along the Be/D2 interface, causing the perturbations to grow. Here, we present platform improvements along with recent experimental results. To improve the stability of the imploding liner to the magneto Rayleigh–Taylor instability, we modified its acceleration history by shortening the Z electrical current pulse. Next, we introduce a “split rod” configuration that allows two axial modes to be fielded simultaneously in different axial locations along the rod, doubling our data per experiment. We then demonstrate that asymmetric slots in the return current structure modify the magnetic drive pressure on the surface of the liner, advancing the evolution on one side of the rod by multiple ns compared to its 180° counterpart. This effectively enables two snapshots of the instability at different stages of evolution per radiograph with small deviations of the cross-sectional profile of the rod from the circular. Using this platform, we acquired RMI data at 272 and 157 μm wavelengths during the single shock stage. Finally, we demonstrate the utility of these data for benchmarking simulations by comparing calculations using ALEGRA MHD and RageRunner.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Experimental realization of classical Z 2 spin liquids in a programmable quantum device

We build and probe a Z 2 spin liquid in a programmable quantum device, the D-Wave DW-2000Q. Specifically, we observe the classical eight-vertex and six-vertex (spin ice) states and transitions between them. To realize this state of matter, we design a Hamiltonian with combinatorial gauge symmetry using only pairwise-qubit interactions and a transverse field, i.e., interactions which are accessible in this quantum device. The combinatorial gauge symmetry remains exact along the full quantum annealing path, landing the system onto the classical eight-vertex model at the endpoint of the path. The output configurations from the device allow us to directly observe the loop structure of the classical model. Moreover, we deform the Hamiltonian so as to vary the weights of the eight vertices and show that we can selectively attain the classical six-vertex (ice) model, or drive the system into a ferromagnetic state. Additionally, we present studies of the classical phase diagram of the system as a function of the eight-vertex deformations and effective temperature, which we control by varying the relative strengths of the programmable couplings, and we show that the experimental results are consistent with theoretical analysis. Finally, we identify additional capabilities that, if added to these devices, would allow us to realize Z 2 quantum spin liquids on which to build topological qubits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Molecular dynamics simulations of uranyl and plutonyl cations in a task-specific ionic liquid

Ionic liquids (ILs) are a unique class of solvents with potential applications in advanced separation technologies relevant to the nuclear industry. ILs are salts with low melting points and a wide range of tunable physical properties, such as viscosity, hydrophobiciy, conductivity, and liquidus range. ILs have negligible vapor pressure, are often non-flammable, and can have high thermal stability and a wide electrochemical window, making them attractive for use in separations processes relevant to the nuclear industry. Metal salts generally have a low solubility in ILs; however, by incorporating new functional groups into the IL cation or anion that promote complexation with the metal, the solubility can be greatly increased. One such task-specific ionic liquid (TSIL) is 1-carboxy-N, N, N-trimethylglycine bis(trifluoromethylsulfonyl)imide ([Hbet][Tf 2 N]). Water, which is detrimental for electrochemical separations, is a common impurity in ILs and can coordinate with actinyl cations, particularly in ILs containing only weakly coordinating components. Understanding the behavior of actinides in TSIL/water mixtures on a molecular level is vital for designing improved separations processes. Classical molecular dynamics simulations of uranyl(VI) and plutonyl(VI) in 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][Tf 2 N]) with deprotonated Hbet (betaine) and water have been performed to understand the coordination and dynamics of the actinyl cations. We find that betaine is a much stronger ligand than water and prefers to coordinate the metal in a bidentate manner. Potential of mean force simulations yield a relative free energy for betaine coordination of approximately -120 to -90 kJ/mol in mixtures with water. As the amount of betaine coordinated to the actinide increases, the diffusion coefficient of the actinyl cation decreases. Moreover, the betaine ligand is able to bridge between two metal centers, resulting in dimeric complexes with actinide–actinide distances of ~5 Å. Potential of mean force simulations show that these structures are stable, with relative free energies of up to -40 kJ/mol. The crystal structure for [(UO 2 ) 2 (bet) 6 (H 2 O) 2 ][Tf 2 N] 4 shows that the betaine bridges between two uranium atoms to form dimeric complexes similar to those found in our simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2016

Alternative Bio-Derived JP-8 Class Fuel and JP-8 Fuel: Flame Tube Combustor Test Results Compared using a GE TAPS Injector Configuration

This paper presents results from tests in a flame tube facility, where a bio-derived alternate fuel was compared with JP-8 for emissions and general combustion performance. A research version of General Electric Aviation (GE) TAPS injector was used for the tests. Results include combustion efficiency from gaseous emission measurements, 2D planar laser-based imaging as well as basic flow visualization of the flame. Four inlet test conditions were selected that simulate various engine power conditions relevant to NASA Fundamental Aeronautics Supersonics Project and Environmentally Responsible Aviation Program. One inlet condition was a pilot-only test point. The other three inlet conditions incorporated fuel staging via a split between the pilot and main circuits of either 10%/90% or 20%/80%. For each engine power condition, three fuel mixes were used: 100% JP-8; 100% alternative; and a blend of the two, containing 75% alternative. Results for the inlet cases that have fuel split between pilot and main, indicate that fuel from the pilot appears to be evaporated by the time it reaches the dome exit. Main circuit liquid evaporates within a downstream distance equal to annulus height, no matter the fuel. Some fuel fluorescence images for a 10%/90% fuel staging case show a distinct difference between JP-8 and bio-derived fuel. OH PLIF results indicate that OH forms in a region more centrally-located for the JP-8 case downstream of the pilot, in its central recirculation region (CRZ). For the bio-derived Hydrotreated Renewable Jet (HRJ) fuel, however, we do not see much OH in the CRZ. The OH image structure near the dome exit is similar for the two fuels, but farther downstream the OH in the CRZ is much more apparent for the JP-8 than for the alternate fuel. For all conditions, there was no discernable difference between fuel types in combustion efficiency or emissions.

gas turbine combustors↗

DOE OSTI2018

Emergent Properties of Antiagglomerant Films Control Methane Transport: Implications for Hydrate Management

The relationship between collective properties and performance of antiagglomerants (AAs) used in hydrate management is handled using molecular dynamics simulations and enhanced sampling techniques. A thin film of AAs adsorbed at the interface between one flat sII methane hydrate substrate and a fluid hydrocarbon mixture containing methane and $n$-dodecane is studied. The AA considered is a surface-active compound with a complex hydrophilic head that contains both amide and tertiary ammonium cation groups and hydrophobic tails. At a sufficiently high AA density, the interplay between the surfactant layer and the liquid hydrocarbon excludes methane from the interfacial region. In this scenario, we combine metadynamics and umbrella sampling frameworks to study accurately the free-energy landscape and the equilibrium rates associated with the transport of one methane molecule across the AA film. We observe that the local configurational changes of the liquid hydrocarbon packed within the AA film are associated with high free-energy barriers for methane transport. The time scales estimated for the transport of methane across the AA film can be, in some cases, comparable to those reported in the literature for the growth of hydrates, suggesting that one possible mechanism by which AAs delay the formation of hydrate plugs could be providing a barrier to methane transport. Considering the interplay between the structural design and collective properties of AAs might be of relevance to improve their performance in flow assurance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

The Quantum Nature of the Neutrino

Over the last 100 years we have learned much about the neutrino, but there remain interesting questions about this weakly interacting particle. In particular, at LLNL we are developing an experiment to measure the quantum nature of the neutrino. The 2015 long range plan recom mended tonne-scale neutrinoless double beta decay experiments as the top new project priority and this experiment will target the quantum nature of the neutrino. The LLNL team is motivated and focused on developing the best technology for this experiment which is a liquid xenon time projection chamber called nEXO. Work on nEXO at LLNL started in 2015 with an LDRD and program development funds to de velop the nEXO concept, publish sensitivity predictions, explore alternatives and risks, and to build a credible project team and this effort is on going. In addition, we received research funding from DOE-SC NP and LLNL manages pre-conceptual R&D for the nEXO collaboration a portion of which is executed at LLNL. LLNL has a long history of building large projects, science projects and time projection chambers, but nEXO is in fact the first project of this scale that LLNL is prepared to lead for DOE-SC NP. We have the tools, skills, people and motivation to make nEXO a reality. The current program devel opment dollars are used to prepare the nEXO concept for down select and CD1. These internal LLNL dollars pay for a number of things including project staff to organize the nEXO collaboration for the various reviews, to develop the draft plans and structure to manage the project as well as setting up external advisory committees. The DOE-SC NP base funding is targeted at simulation and analysis of the nEXO concept in preparation for the down select and refinement of the under standing of the detector as well as scientific effort on the large xenon test stand (LXTS) that will burn down one of the largest risks to the nEXO project. Lastly, LLNL is leading the pre-conceptual R&D effort and managing the funds for the nEXO collaboration. LLNL continues to build the best scientific team for nEXO and this year that includes adding Ethan Bernard to lead the efforts on the LXTS. We will also soon add a new postoc, Samuel Hedges, in the fall to the LLNL nEXO team. The effort this year was influenced by the portfolio review, and there were a number of scientific activities led by LLNL to prepare for this review. In addition, we again took a lead role on the new sensitivity paper as well as publishing a paper based analyzing the effects of skin xenon in nEXO. LLNL leads the software and analysis for the project and we continued work in this area as well. High voltage remains a significant risk for the project and we continue to make progress on the LXTS that will mitigate this risk. Lastly we remain active in looking at how to scale the technology to larger scales, and expect to produce a paper on this topic in the near future.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Universal aging characteristics of macroscopically and microscopically dissimilar metallic glasses

Supercooled liquids and glasses, due to their intrinsically unstable nature, are known to relax continuously until an equilibrium state is reached. By exploring atomic relaxation, aging and microscopic structure of chemically similar but physically dissimilar metallic glasses, we find that neither the relaxation time nor aging correlate with the free volume or density of the glasses. Furthermore, atomic relaxation time in these metallic glasses does not depend on the microscopic structure of the systems. The activation energy for the diffusion process indicates a completely different microscopic mechanism governing the atomic transport process. Nevertheless, the age-dependent relaxation time surprisingly exhibits a universal time-waiting time-temperature superposition. In conclusion, our results provide a convincing proof of the universality in the aging of out-of-equilibrium materials.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Changing Characteristics of Tropical Extreme Precipitation–Cloud Regimes in Warmer Climates

In this study, we investigated the changing characteristics of climatic scale (monthly) tropical extreme precipitation in warming climates using the Energy Exascale Earth System Model (E3SM). The results are from Atmospheric Model Intercomparison Project (AMIP)-type simulations driven by (a) a control experiment with the present-day sea surface temperature (SST) and CO 2 concentration, (b) P4K, the same as in (a) but with a uniform increase of 4K in the SST globally, and (c) the same as in (a), but with an imposed SST and CO 2 concentration from the outputs of the coupled E3SM forced by a 4xCO 2 concentration. We found that as the surface warmed under P4K and 4xCO 2 , both convective and stratiform rain increased. Importantly, there was an increasing fractional contribution of stratiform rain as a function of the precipitation intensity, with the most extreme but rare events occurring preferentially over land more than the ocean, and more so under 4xCO 2 than P4K. Extreme precipitation was facilitated by increased precipitation efficiency, reflecting accelerated rates of recycling of precipitation cloud water (both liquid and ice phases) in regions with colder anvil cloud tops. Changes in the vertical profiles of clouds, condensation heating, and vertical motions indicate increasing precipitation–cloud–circulation organization from the control and P4K to 4xCO 2 . The results suggest that large-scale ocean warming, that is, P4K, was the primary cause contributing to an organization structure resembling the well-known mesoscale convective system (MCS), with increased extreme precipitation on shorter (hourly to daily) time scales. Additional 4xCO 2 atmospheric radiative heating and dynamically consistent anomalous SST further amplified the MCS organization under P4K. Analyses of the surface moist static energy distribution show that increases in the surface moisture (temperature) under P4K and 4xCO 2 was the key driver leading to enhanced convective instability over tropical ocean (land). However, a fast and large increase in the land surface temperature and lack of available local moisture resulted in a strong reduction in the land surface relative humidity, reflecting severe drying and enhanced convective inhibition (CIN). It is argued that very extreme and rare “record-breaking” precipitation events found over land under P4K, and more so under 4xCO 2 , are likely due to the delayed onset of deep convection, that is, the longer the suppression of deep convection by CIN, the more severe the extreme precipitation when it eventually occurs, due to the release of a large amount of stored surplus convective available potential energy in the lower troposphere during prolonged CIN.

54 ENVIRONMENTAL SCIENCES↗