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DOE OSTI2020

Cluster dynamics modeling of irradiation growth in single crystal Zr

Irradiation growth of single-crystal Zr is modeled with a reduced set of cluster dynamics equations. Nucleation and growth of basal and prismatic dislocation loops are both accounted for in the model. Equations are developed for the time evolution of single point defects, a limited number of point defect clusters, interstitial and vacancy loop nucleation rates, as well as for the growth of vacancy loops on basal planes and interstitial loops on prismatic planes. Reduction of the usual infinite hierarchy of cluster dynamics equations to the simple set studied here is justified on the physical basis of the stability of small loops once nucleated. This simplified cluster dynamics model with a small number of adjustable parameters avoids the complexity of explicit representation of higher order point defect clusters. The model shows consistency with experimental observations of the following aspects: (1) the growth rates of Zr crystals along the a- and c-axes; (2) the onset dose for breakaway irradiation growth; (3) the saturation dislocation loop densities of vacancy and interstitial loops; (4) the effects of cold work and temperature on irradiation growth.

36 MATERIALS SCIENCE↗

DOE OSTI2023

NETL Direct Air Capture Center

In 2022 Congress authorized the $25M National Energy Technology Laboratory Direct Air Capture Center. The facility will be specifically targeted at accelerating the commercialization of technologies beyond the conceptual stage which have not yet reached full pilot-scale (TRL 3 to 6). The ability to operate over a wide range of conditions will help the developers to understand how their technologies respond in different climates, from summer to winter and arid to tropical. NETL recognizes that DAC technology is still early in its evolution, and a wide variety of highly varied technologies are being explored. The Center will be designed with substantial flexibility to accommodate the rapidly evolving technological landscape. Testing systems at three scales will be included: lab-scale systems designed to examine the long-term stability of DAC materials, bench-scale module testing systems capable of probing flow dynamics, and small pilot-scale skid rooms able to test prototype DAC units under a wide variety of climate conditions. The NETL DAC Center will feature dedicated engineering, technician, scientific and logistical support for experimental system design, installation, operation of experiments, and interpretation of results for projects including but not limited to kinetics of absorption/desorption, thermal duty, and post-mortem elemental characterization to understand degradation. The NETL DAC Center projects will also have access to dedicated process modeling and analysis to evaluate the technoeconomic aspects of new technologies. NETL’s Systems Engineering and Analysis (SEA) team, the Carbon Capture Simulation Initiative (CCSI), and the Institute for the Design of Advanced Energy Systems (IDAES) are all potential collaborators with NETL’s testing partners from industry, academia, and other research institutions. NETL also has world class capabilities in device scale modeling (i.e., MFIX) that will be available to help design more efficient contactors and optimize unique internal configurations that can be realized by advanced manufacturing. The talk will cover the design and capabilities of the center, the planned availability, and feedback will be solicited from the audience on DAC testing needs.

Luebke, David↗

DOE OSTI2023

Accelerating commercialization of direct air capture technology

Luebke, David↗

DOE OSTI2026

Amphiphilic Baskets for Supramolecular Nanoarchitectures at Interfaces: Inverted Monolayer Formation on Water

Interfacial chemistry of molecular baskets remains poorly understood despite their promise for supramolecular applications of detection and sequestration of toxic molecules including those of illicit drugs, organophosphorus compounds, and anticancer agents. We present a fundamental investigation of the interfacial behavior of three amphiphilic supramolecular baskets (ASB 4, 8, and 12), having increasingly longer yet linear alkyl chains at the top of their bowl-shaped cavity. The studies were completed at the air−water interface to elucidate surface activity, interfacial stability, self-assembly, and monolayer organization that drive inverted monolayer formation, in which the molecular arms orient toward the aqueous phase in a configuration opposite to that typically observed for lipids. Herein, surface pressure−area isotherms of ASB 4, 8, 12, deposited on a water surface, were performed in tandem with nonequilibrium relaxation experiments to quantify surface activity, thermodynamic stability, and monolayer compressibility of the baskets’ monolayer assembly. Brewster angle microscopy enabled direct visualization of morphological evolution, aggregation, and packing at the interface. We show that systematic extension of the hydrocarbon arms, from four to 12 methylene groups, progressively modifies intermolecular packing, drives distinct two-dimensional aggregation pathways, and increases number densities at the air−water interface. Atomistic molecular dynamics simulations corroborate many of these experimentally observed trends and provide mechanistic detail on the cooperative roles of basket topology and interfacial concentration in regulating the hydration structure and dynamics within the cavities generated by surface-adsorbing baskets, consistent with observed variations in surface activity and packing. Our results establish how the topology of these unique supramolecules and their concentration govern interfacial organization and offer a rational framework for designing amphiphiles with predictable behavior at soft interfaces.

Hydrocarbons↗

DOE OSTI2024

Bridging 20 Years of Soil Organic Matter Frameworks: Empirical Support, Model Representation, and Next Steps

Abstract In the past few decades, there has been an evolution in our understanding of soil organic matter (SOM) dynamics from one of inherent biochemical recalcitrance to one deriving from plant‐microbe‐mineral interactions. This shift in understanding has been driven, in part, by influential conceptual frameworks which put forth hypotheses about SOM dynamics. Here, we summarize several focal conceptual frameworks and derive from them six controls related to SOM formation, (de)stabilization, and loss. These include: (a) physical inaccessibility; (b) organo‐mineral and ‐metal stabilization; (c) biodegradability of plant inputs; (d) abiotic environmental factors; (e) biochemical reactivity and diversity; and (f) microbial physiology and morphology. We then review the empirical evidence for these controls, their model representation, and outstanding knowledge gaps. We find relatively strong empirical support and model representation of abiotic environmental factors but disparities between data and models for biochemical reactivity and diversity, organo‐mineral and ‐metal stabilization, and biodegradability of plant inputs, particularly with respect to SOM destabilization for the latter two controls. More empirical research on physical inaccessibility and microbial physiology and morphology is needed to deepen our understanding of these critical SOM controls and improve their model representation. The SOM controls are highly interactive and also present some inconsistencies which may be reconciled by considering methodological limitations or temporal and spatial variation. Future conceptual frameworks must simultaneously refine our understanding of these six SOM controls at various spatial and temporal scales and within a hierarchical structure, while incorporating emerging insights. This will advance our ability to accurately predict SOM dynamics.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Worldwide Population Genomics Reveal Long-Term Stability of the Mitochondrial Genome Architecture in a Keystone Marine Plant

Mitochondrial genomes (mitogenomes) of flowering plants are composed of multiple chromosomes. Recombination within and between the mitochondrial chromosomes may generate diverse DNA molecules termed isoforms. The isoform copy number and composition can be dynamic within and among individual plants due to uneven replication and homologous recombination. Nonetheless, despite their functional importance, the level of mitogenome conservation within species remains understudied. Whether the ontogenetic variation translates to evolution of mitogenome composition over generations is currently unknown. Here we show that the mitogenome composition of the seagrass Zostera marina is conserved among worldwide populations that diverged ca. 350,000 years ago. Using long-read sequencing, we characterized the Z. marina mitochondrial genome and inferred the repertoire of recombination-induced configurations. To characterize the mitochondrial genome architecture worldwide and study its evolution, we examined the mitogenome in Z. marina meristematic region sampled in 16 populations from the Pacific and Atlantic oceans. Our results reveal a striking similarity in the isoform relative copy number, indicating a high conservation of the mitogenome composition among distantly related populations and within the plant germline, despite a notable variability during individual ontogenesis. Our study supplies a link between observations of dynamic mitogenomes at the level of plant individuals and long-term mitochondrial evolution.

(sub)stoichiometric shifting↗

DOE OSTI2020

Atomistic Characterization of Gramicidin Channel Formation

We investigated gramicidin A (gA) subunit dimerization in lipid bilayers using microsecond-long replica-exchange umbrella sampling simulations, millisecond-long unbiased molecular dynamics simulations, and machine learning. Our simulations led to a dimer structure that is indistinguishable from the experimentally determined gA channel structures, with the two gA subunits joined by six hydrogen bonds (6HB). The simulations also uncovered two additional dimer structures, with different gA–gA stacking orientations that were stabilized by four or two hydrogen bonds (4HB or 2HB). When examining the temporal evolution of the dimerization, we found that two bilayer-inserted gA subunits can form the 6HB dimer directly, with no discernible intermediate states, as well as through paths that involve the 2HB and 4HB dimers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Formation of helices with controllable chirality in gel-fiber composites

While microscale helices with specified chirality are pervasive in biological systems, driving purely synthetic materials to self-organize into such useful structures remains a significant challenge. Through theory and simulations, we model the behavior of initially flat ribbons of gel-fiber composites and show that these materials self-organize into three-dimensional helices with the application of heat. We specifically focus on thermo-responsive gels, which shrink when heated to a point near the lower critical solubility temperature (LCST). Within the composite, regions of the LCST gel that lie far from the fibers can readily shrink in response to the increased temperature; however, near the fibers the network is inhibited from undergoing the heat-induced collapse. This competition between the constrained and the unconstrained regions of the heated sample plays a vital role in the structural evolution of the material. Additionally, we find that this dynamic process can be controlled through the careful placement of the fibers on the outer surface of the gel. We specifically identify fiber arrangements that lead to the formation of helical structures with controlled chirality. Moreover, we isolate scenarios where constraining the movement of one or both the free ends of the sample promotes and stabilizes the formation of helical structures with specified handedness. Such structurally tailored composites are useful for creating mechanically robust actuators, and “appendages” for soft robots that can controllably curl and uncurl with variations in temperature.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Phase Diagram of a Deep Potential Water Model

Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50 GPa, excluding the vapor stability region. The computational efficiency of the model makes it possible to predict its phase diagram using molecular dynamics. Satisfactory overall agreement with experimental results is obtained. Here, the fluid phases, molecular and ionic, and all the stable ice polymorphs, ordered and disordered, are predicted correctly, with the exception of ice III and XV that are stable in experiments, but metastable in the model. The evolution of the atomic dynamics upon heating, as ice VII transforms first into ice VII" and then into an ionic fluid, reveals that molecular dissociation and breaking of the ice rules coexist with strong covalent fluctuations, explaining why only partial ionization was inferred in experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Geometric transformation and three-dimensional hopping of Hopf solitons

Arising in many branches of physics, Hopf solitons are three-dimensional particle-like field distortions with nontrivial topology described by the Hopf map. Despite their recent discovery in colloids and liquid crystals, the requirement of applied fields or confinement for stability impedes their utility in technological applications. Here we demonstrate stable Hopf solitons in a liquid crystal material without these requirements as a result of enhanced stability by tuning anisotropy of parameters that describe energetic costs of different gradient components in the molecular alignment field. Nevertheless, electric fields allow for inter-transformation of Hopf solitons between different geometric embodiments, as well as for their three-dimensional hopping-like dynamics in response to electric pulses. Numerical modelling reproduces both the equilibrium structure and topology-preserving out-of-equilibrium evolution of the soliton during switching and motions. Our findings may enable myriads of solitonic condensed matter phases and active matter systems, as well as their technological applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Two-Phase Turbulence Statistics from High Fidelity Dispersed Droplet Flow Simulations in a Pressurized Water Reactor (PWR) Sub-Channel with Mixing Vanes

In the dispersed flow film boiling regime (DFFB), which exists under post-LOCA (loss-of-coolant accident) conditions in pressurized water reactors (PWRs), there is a complex interplay between droplet dynamics and turbulence in the surrounding steam. Experiments have accredited particular significance to droplet collision with the spacer-grids and mixing vane structures and their consequent positive feedback to the heat transfer recorded in the immediate downstream vicinity. Enabled by high-performance computing (HPC) systems and a massively parallel finite element-based flow solver—PHASTA (Parallel Hierarchic Adaptive Stabilized Transient Analysis)—this work presents high fidelity interface capturing, two-phase, adiabatic simulations in a PWR sub-channel with spacer grids and mixing vanes. Selected flow conditions for the simulations are informed by the experimental data found in the literature, including the steam Reynolds number and collision Weber number (Wec={40,80}), and are characteristic of the DFFB regime. Data were collected from the simulations at an unprecedented resolution, which provides detailed insights into the continuous phase turbulence statistics, highlighting the effects of the presence of droplets and the comparative effect of different Weber numbers on turbulence in the surrounding steam. Further, axial evolution of droplet dynamics was analyzed through cross-sectionally averaged quantities, including droplet volume, surface area and Sauter mean diameter (SMD). The downstream SMD values agree well with the existing empirical correlations for the selected range of Wec. The high-resolution data repository from the simulations herein is expected to be of significance to guide model development for system-level thermal hydraulic codes.

Saini, Nadish↗

DOE OSTI2026

Digital quantum magnetism on a trapped-ion quantum computer

Digital quantum matter—realized when discrete quantum gates approximate continuous time evolution—is susceptible to heating into chaotic, structureless states. If digitization errors are adequately suppressed, a long-lived transient regime of approximately energy-conserving dynamics can be observed on gate-based quantum computers. Conservation of energy, in turn, enables the exploration of a wide variety of complex behaviours observed in equilibrium systems, ranging from the non-trivial microscopic origins of thermalization itself to the stabilization of effective models hosting exotic emergent properties. Here we use Quantinuum’s H2 quantum computer to simulate digitized dynamics of the quantum Ising model, suppressing digitization errors well enough to observe thermalization on timescales that severely challenge classical simulation methods. Relaxation of an inhomogeneous state reveals an emergent hydrodynamics owing to approximate energy conservation and we compute the associated diffusion constant. By reprogramming our simulations to take place on a triangular lattice with periodic boundary conditions, we observe thermalization consistent with emergent gauge and topological constraints resulting from lattice frustration. Furthermore, our results were enabled by continued advances in two-qubit gate quality (native partial entangler fidelities of 99.94(1)%) and establish digital quantum computers as powerful tools for studying (effectively) continuous-time dynamics.

Information theory and computation↗

DOE OSTI2022

In situ ion irradiation of amorphous TiO 2 nanotubes

Understanding of structural and morphological evolution in nanomaterials is critical in tailoring their functionality for applications such as energy conversion and storage. Here, we examine irradiation effects on the morphology and structure of amorphous TiO 2 nanotubes in comparison with their crystalline counterpart, anatase TiO 2 nanotubes, using high-resolution transmission electron microscopy (TEM), in situ ion irradiation TEM, and molecular dynamics (MD) simulations. Anatase TiO 2 nanotubes exhibit morphological and structural stability under irradiation due to their high concentration of grain boundaries and surfaces as defect sinks. On the other hand, amorphous TiO 2 nanotubes undergo irradiation-induced crystallization, with some tubes remaining only partially crystallized. The partially crystalline tubes bend due to internal stresses associated with densification during crystallization as suggested by MD calculations. Furthermore, these results present a novel irradiation-based pathway for potentially tuning structure and morphology of energy storage materials.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Microstructure modeling of nuclear structural materials: Recent progress and future directions

Modeling and simulation of microstructures are essential to understand the complex responses and behaviors of nuclear materials in extreme environments. The needs to assess the extended life operation as well as the growing interest in accelerating nuclear materials development and qualification have stimulated the use of high-fidelity multiscale models aided by empirical and ab initio data. This paper reviews the role of various models across different length and time scales in investigating irradiation effects on microstructure evolution and degradation, in particular the embrittlement caused by radiation induced or enhanced formation of nanoscale chemical heterogeneities. The strength and limitations of these models, including classical rate theories, cluster dynamics, phase-field methods, and atomistic models informed by ab initio energies, are discussed with seminal examples. Challenges regarding the lack of thermo-kinetic data and theoretical treatments considering chemical complexities and magnetic excitations, as well as the stabilizing effect by excess point defects in nuclear structural materials are presented, along with potential solutions based on ab initio informed surrogate energy models and statistical sampling by Monte Carlo simulations. Further, the review then highlights the opportunities to leverage the advantages of different methods by establishing hybrid models by shared variables or coupled codes and applications. Finally, the review concludes with forward-looking remarks on how the use of physics-based models can aid the improvement of machine-learning models of property degradation and vice versa.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Damping inter-area oscillation using reinforcement learning controlled TCSC

Appropriate damping control of the inter-area oscillation would ensure the grid stability and maintain the tie-line power transfer capability. In this paper, we proposed a novel reinforcement learning (RL) based power oscillation damping (POD) controller that uses Thyristor Controlled Series Compensators (TCSC) to damp inter-area oscillations. By leveraging the unbiased gradient direction estimation of the natural evolution strategy (NES), we successfully regulated the power flows on the tie-lines and damped inter-area oscillations through dynamically modulating the inserted reactance of the TCSC. The proposed RL-based POD controller has been tested on both two-area four-machine system and North American Minni-WECC system. Extensive studies have demonstrated the excellent performance of the proposed RL-based TCSC POD controller in damping inter-area oscillations.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

Recent accelerated diversification in rosids occurred outside the tropics

Conflicting relationships have been found between diversification rate and temperature across disparate clades of life. Here, we use a supermatrix comprising nearly 20,000 species of rosids—a clade of ~25% of all angiosperm species—to understand global patterns of diversification and its climatic association. Our approach incorporates historical global temperature, assessment of species’ temperature niche, and two broad-scale characterizations of tropical versus non-tropical niche occupancy. We find the diversification rates of most subclades dramatically increased over the last 15 million years (Myr) during cooling associated with global expansion of temperate habitats. Climatic niche is negatively associated with diversification rates, with tropical rosids forming older communities and experiencing speciation rates ~2-fold below rosids in cooler climates. Our results suggest long-term cooling had a disproportionate effect on non-tropical diversification rates, leading to dynamic young communities outside of the tropics, while relative stability in tropical climes led to older, slower-evolving but still species-rich communities.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Cooperative diffusion in body-centered cubic iron in Earth and super-Earths’ inner core conditions

Abstract The physical chemistry of iron at the inner-core conditions is key to understanding the evolution and habitability of Earth and super-Earth planets. Based on full first-principles simulations, we report cooperative diffusion along the longitudinally fast ⟨ 111 ⟩ directions of body-centered cubic (bcc) iron in temperature ranges of up to 2000–4000 K below melting and pressures of ∼300–4000 GPa. The diffusion is due to the low energy barrier in the corresponding direction and is accompanied by mechanical and dynamical stability, as well as strong elastic anisotropy of bcc iron. These findings provide a possible explanation for seismological signatures of the Earth’s inner core, particularly the positive correlation between P wave velocity and attenuation. The diffusion can also change the detailed mechanism of core convection by increasing the diffusivity and electrical conductivity and lowering the viscosity. The results need to be considered in future geophysical and planetary models and should motivate future studies of materials under extreme conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Collective neural network behavior in a dynamically driven disordered system of superconducting loops

Collective properties of complex systems composed of many interacting components such as neurons in our brain can be modeled by artificial networks based on disordered systems. We show that a disordered neural network of superconducting loops with Josephson junctions can exhibit computational properties like categorization and associative memory in the time evolution of its state in response to information from external excitations. Superconducting loops can trap multiples of fluxons in many discrete memory configurations defined by the local free energy minima in the configuration space of all possible states. A memory state can be updated by exciting the Josephson junctions to fire or allow the movement of fluxons through the network as the current through them surpasses their critical current thresholds. Simulations performed with a lumped element circuit model of a 4-loop network show that information written through excitations is translated into stable states of trapped flux and their time evolution. Experimental implementation on a high-Tc superconductor YBCO-based 4-loop network shows dynamically stable flux flow in each pathway characterized by the correlations between junction firing statistics. Neural network behavior is observed as energy barriers separating state categories in simulations in response to multiple excitations, and experimentally as junction responses characterizing different flux flow patterns in the network. The state categories that produce these patterns have different temporal stabilities relative to each other and the excitations. This provides strong evidence for time-dependent (short-to-long-term) memories, that are dependent on the geometrical and junction parameters of the loops, as described with a network model.

Josephson junctions↗