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DOE OSTI2021

Supersaturation, buoyancy, and deep convection dynamics

Motivated by recent discussions concerning differences of convective dynamics in polluted and pristine environments, the so-called convective invigoration in particular, this paper provides an analysis of factors affecting convective updraft buoyancy, such as the in-cloud supersaturation, condensate and precipitation loading, and entrainment. We use the deep convective period from simulations of daytime convection development over land discussed in our previous publications. An entraining parcel framework is used in the theoretical analysis. We show that for the specific case considered here, finite (positive) supersaturation noticeably reduces pseudo-adiabatic parcel buoyancy and cumulative convective available potential energy (cCAPE) in the lower troposphere. This comes from keeping a small fraction of the water vapor in a supersaturated state and thus reducing the latent heating. Such a lower-tropospheric impact is comparable to the effects of condensate loading and entrainment in the idealized parcel framework. For the entire tropospheric depth, loading and entrainment have a much more significant impact on the total CAPE. For the cloud model results, we compare ensemble simulations applying either a bulk microphysics scheme with saturation adjustment or a more comprehensive double-moment scheme with supersaturation prediction. We compare deep convective updraft velocities, buoyancies, and supersaturations from all ensembles. In agreement with the parcel analysis, the saturation-adjustment scheme provides noticeably stronger updrafts in the lower troposphere. For the simulations predicting supersaturation, there are small differences between pristine and polluted conditions below the freezing level that are difficult to explain by standard analysis of the in-cloud buoyancy components. By applying the piggybacking technique, we show that the lower-tropospheric buoyancy differences between pristine and polluted simulations come from a combination of temperature (i.e., latent heating) and condensate loading differences that work together to make polluted buoyancies and updraft velocities slightly larger when compared to their pristine analogues. Overall, the effects are rather small and contradict previous claims of a significant invigoration of deep convection in polluted environments.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

From Resilient and Ready to Used and Useful: Managing Temporal and Locational Uncertainty in Electrification, DER Adoption, and Climate Adaptation

Grid planning decisions involve weighing risks against benefits. The best decisions will facilitate development of electrical infrastructure that minimizes risk and maximizes benefits. With the rapidly evolving energy landscape, today's planner must discern new loads and demand cycles; embrace the operational complexity of climate risk; revise settled standards; and anticipate and manage the system impacts of distributed energy resource (DER) adoption. Only by managing the combined uncertainty of these dynamic processes can a planner hope to make effective decisions. Our analysis focuses on the management of temporal and locational uncertainty, and particularly on the risks presented to customers by the mismanagement of the factors that are the sources of these uncertainties.

climate↗

DOE OSTI2021

Effects of nanoconfinement and surface charge on iron adsorption on mesoporous silica

Here, we present a combined molecular dynamics (MD) simulation and X-ray absorption fine structure (XAFS) spectroscopic investigation of aqueous iron adsorption on nanoconfined amorphous silica surfaces. The simulation models examine the effects of pore size, pH (surface charge), iron valency, and counter-ion (chloride or hydroxide). The simulation methods were validated by comparing the coordination environment of adsorbed iron with coordination numbers and bond lengths derived from XAFS. In the MD models, nanoconfinement effects on local iron coordination were investigated by comparing results for unconfined silica surfaces and in confined domains within 2 nm, 4 nm, and 8 nm pores. Experimentally, coordination environments of iron adsorbed onto mesoporous silica with 4 nm and 8 nm pores at pH 7.5 were investigated. The effect of pH in the MD models was included by simulating Fe(II) adsorption onto negatively charged SiO 2 surfaces and Fe(III) adsorption on neutral surfaces. The simulation results show that iron adsorption depends significantly on silica surface charge, as expected based on electrostatic interactions. Adsorption on a negatively charged surface is an order of magnitude greater than on the neutral surface, and simulated surface coverages are consistent with experimental results. Pore size effects from the MD simulations were most notable in the adsorption of Fe(II) at deprotonated surface sites (SiO - ), but adsorption trends varied with concentration and aqueous Fe speciation. The coordination environment of adsorbed iron varied significantly with the type of anion. Considerable ion pairing with hydroxide anions led to the formation of oligomeric surface complexes and aqueous species, resulting in larger iron hydroxide clusters at higher surface loadings.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Dislocation density-based plasticity model from massive discrete dislocation dynamics database

In this work, we present a dislocation density-based strain hardening model for single crystal copper through a systematic coarse-graining analysis of more than 200 discrete dislocation dynamics (DDD) simulations of plastic deformation under uniaxial tension. The proposed constitutive model has two components: a generalized Taylor relation connecting resolved shear stresses to dislocation densities on individual slip systems, and a generalized Kocks-Mecking model for dislocation multiplication. The DDD data strongly suggests a logarithmic dependence of flow stress on the plastic shear strain rate on each slip system, and, equivalently, an exponential dependence of the plastic shear strain rate on the resolved shear stress. Hence the proposed generalized Taylor relation subsumes the Orowan relation for plastic flow. The DDD data also calls for a correction to the Kocks-Mecking model of dislocation multiplication to account for the increase of dislocation density on slip systems with negligible plastic shear strain rate. This is accomplished by allowing the multiplication rate on each slip system to include contributions from the plastic strain rates of the two coplanar slip systems. The resulting constitutive model successfully captures the strain hardening rate dependence on the loading orientation as predicted by the DDD simulations, which is also consistent with existing experiments.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Intrinsic size dependent plasticity in BCC micro-pillars under uniaxial tension and pure torsion

The mechanical behavior of submicron body-centered cubic (BCC) micro-pillars is investigated by three-dimensional dislocation dynamics (DD) simulations to better understand the governing mechanisms for size dependent plasticity under uniaxial tension and pure torsion. A formula is developed to compute the incremental plastic twist due to dislocation motion in DD simulations. The DD simulations show that different dislocation microstructures are created depending on the loading conditions, which leads to different size dependent mechanical behavior. While in tension plasticity is mainly governed by the kinetics of dislocation motion controlled partly by the surface dislocation sources, plastic flow in torsion is controlled by dislocation pile-ups associated with strain gradients. The simulation results also reveal a Bauschinger effect and plastic recovery under cyclic twist, which have been observed in recent experiments.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Aeroelastic Analysis Using Deforming Cartesian Grids

Ongoing work in air-vehicle design illustrates the potential of advanced concepts to provide significant improvements in efficiency; but with their incorporation of lightweight flexible structures, such configurations may require active control systems to ensure reliability and safety. However, many contemporary analysis methods are inefficient for aeroelastic analysis and design of such configurations. This paper describes the development of a new approach that automates the geometry setup, mesh generation, and assembly of fluid–structural coupling interfaces to enable efficient aeroelastic and aeroservoelastic analysis of advanced concepts. The core elements for this approach are a cut-cell Cartesian grid-based computational fluid dynamics solver, a nonlinear beam element structural model, a conservative fluid–structural interface treatment, and the formulation and implementation of a new deforming grid capability within the cut-cell Cartesian grid solver. In this paper, emphasis is on this latter component with detailed description given of the mesh motion strategy, evaluation of fluxes and structural loads at the surface, and computation of geometrical properties such as cell volume, directed face areas, centroids, and motion-induced fluxes for deforming Cartesian grids required to advance the flow states. Aeroelastic simulations exercising the capability show favorable agreement with data and predictions in the literature for subsonic and supersonic applications.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Molecular models for creep in oriented polyethylene fibers

Highly oriented and crystalline polyetheylene (PE) fibers have a large failure stress under rapid tensile loading but exhibit significant creep at much smaller stresses that limits applications. A possible mechanism is slip of chains due to stress-enhanced, thermally activated nucleation of dislocations at chain ends in crystalline regions. Molecular dynamics simulations are used to parameterize a Frenkel–Kontorova model that provides analytic expressions for the limiting stress and activation energy for dislocation nucleation as a function of stress. Results from four commonly used hydrocarbon potentials are compared to show that the qualitative behavior is robust and estimate quantitative uncertainties. In all cases, the results can be described by an Eyring model with values of the zero-stress activation energy Ea0≈1.5 eV and activation volume V* ≈ 45 Å3 that are consistent with the experimental results for increasingly crystalline materials. The limiting yield stress is ∼8 GPa. These results suggest that activated dislocation nucleation at chain ends is an important mechanism for creep in highly oriented PE fibers.

O’Connor, Thomas C. (ORCID:0000000293930295)↗

DOE OSTI2024

Development and Verification of an Improved Wake-Added Turbulence Model in FAST.Farm

We introduce a generalized wake-added turbulence (WAT) model in the multiphysics, multiturbine simulation tool FAST.Farm. The WAT model introduces additional small-scale turbulence that represents the breakdown of vortical structures and shear layers in the wake. The article describes the development, implementation, calibration, and verification of the model. The novelties of the model include support for wake asymmetry, buildup of WAT across the wind farm, and secondary effects of wake-induced turbulence (e.g., wake meandering) driven by smaller-scale turbulence structures that arise from wake breakdown. Large-eddy simulations were run to support the calibration of the WAT parameters and verification of the model. Previous studies hypothesized that the lack of WAT modeling was the source of underprediction of fatigue loads, in particular for cases at low turbulence intensities and/or stable atmospheric boundary layers. This study confirms that the newly implemented WAT model enhances the loads predictions in these cases.

17 WIND ENERGY↗

DOE OSTI2025

Numerical Investigation of a Small Low-Flow Marine Hydrokinetic (MHK) Turbine for Small Autonomous Unmanned Mobile Recharge Stations (CRADA Final Report)

This project will improve the hydrodynamic performance of the undershot waterwheel turbine with a flow concentrator designed by the Participant, using a computational fluid dynamics study. The influence of different result parameters including the number of blades, turbine profile, submerged depth, tip speed ratio, concentrator geometry and wave + current conditions will be assessed to maximize power performance and minimize structural loads.

16 TIDAL AND WAVE POWER↗

DOE OSTI2025

Interpreting dynamic-compression experiments to uncover the time dependence of freezing: Application to gallium

Using pulsed-power magnetic field sources to compress gallium to gigapascal pressures on nanosecond timescales, we report here experiments on shockless dynamic compression of a liquid metal. Time-resolved velocimetry data reveal signatures of rapid freezing from a metastable liquid state, and we demonstrate that the kinetics of this nonequilibrium solidification can be accurately simulated with a computational modeling framework we have developed in previous studies, where classical nucleation theory is coupled with hydrodynamics. Notably, velocity traces in some of our experiments show evidence of a phase transition, while others do not, even though other types of evidence suggest that solidification may be occurring in all of them. We explain how predictions made by our models regarding the presence or absence of these phase-transition signatures motivated additional experiments that later confirmed the theoretical predictions. Our analysis shows that due to the rapid, quasi-isentropic nature of the loading path, our experiments were able to compress liquid gallium to metastable states that are undercooled below the equilibrium melt temperature by more than 300 K and exhibit pressures that approach five times the equilibrium melt pressure. The understanding gained in this study should form the basis for future dynamic-compression experiments aimed at interrogating melt curves at high pressures.

gallium↗

DOE OSTI2025

Charge Transfer Dynamics in Dye-Sensitized Photocatalysts Using Metal Complex Sensitizers with Long-Wavelength Visible Light Absorption Based on Singlet–Triplet Excitation

An Os(II) polypyridyl complex was applied as a photosensitizer in dye-sensitized photocatalyst systems based on Pt-intercalated HCa 2 Nb 3 O 10 and Pt-loaded TiO 2 . The Os(II) complex exhibits a spin-forbidden but partially allowed triplet metal-to-ligand charge transfer ( 3 MLCT) transition, enabling broad visible light absorption up to 800 nm, which surpasses that of conventional Ru(II)-based dyes. Despite its shorter excited-state lifetime compared to Ru(II) complexes, efficient electron injection from the excited Os(II) dye into the semiconductor was confirmed. Under visible-light irradiation, the Os(II)- sensitized photocatalysts showed higher H 2 evolution activity than the Ru(II)-sensitized photocatalysts when sodium ascorbate was used as an electron donor, demonstrating effective utilization of long-wavelength visible light. In contrast, negligible H 2 evolution was observed when NaI was employed as a redox mediator for Z-scheme water splitting. Transient absorption spectroscopy revealed that the lack of activity stemmed from inefficient electron transfer from I − to oxidized Os(II). These findings highlight the importance of selecting appropriate redox mediators to fully exploit long-wavelength dyes for overall water splitting under visible light.

artificial photosynthesis↗

DOE OSTI2021

Energy Arbitrage: Comparison of Options for use with LWR Nuclear Power Plants

Arbitrage is the opportunistic buying and selling of a commodity during local pricing valleys and peaks respectively to maximize economic value. This report evaluates options for energy arbitrage integrated with existing light water reactor (LWR) nuclear power plants (NPPs) where nuclear energy could be stored in a variety of forms and later recovered to generate electrical power during periods when grid electricity demand and pricing are high. The forms of energy storage examined in this report include the potential value of batteries, hydrogen, and thermal energy storage for coupling with nuclear power. Various large demand response options are also analyzed, including the production of liquid nitrogen via air separation and liquefaction, liquefaction of hydrogen, compressed hydrogen, and the cryogenic capture of CO2. Demand response refers to dispatchable loads that can cycle up or down depending on-grid electricity demand to aid in balancing the grid. Large demand response options could dispatch to aid nuclear power stations in avoiding power turndowns by providing an alternate disposition for electrical energy by producing marketable products (e.g., liquid nitrogen, hydrogen, or captured CO2). Static conditions were chosen and analyzed in this report for each option. Dynamic operation or optimization of energy arbitrage or demand response are out of scope for this report. The analysis is based on storage systems with discharge capacities of 500 MW for which various durations of storage and costs of charging (electricity cost) are examined. While the value of thermal energy to an industrial user for flexible plant operations has been previously proven as a business case, this report evaluates costs of hydrogen energy storage and leading thermal energy storage options, and large demand response loads that could be integrated with LWRs in comparison to utility-scale battery storage for use of off-peak nuclear energy. Compilation of this information will be used by the Idaho National Laboratory (INL) RAVEN/HERON systems integration and economics tool to evaluate thermal energy dispatch to industrial users. Relative ranking of energy storage options was done using a levelized cost of storage (LCOS) metric which calculates a rough breakeven cost for the system, taking into account the capital and operating costs as well as the revenue from arbitrage. Table ES1 below shows the LCOS for each of the energy storage options considered. First, in the table, lithium iron (Fe) phosphate batteries are listed as the base case for comparison against the other options. Next is hydrogen storage where most of the hydrogen analyses assumed the hydrogen to be produced using solid oxide electrolytic cell (SOEC) high temperature steam electrolysis (HTSE). The others used existing models of polymer electrolyte membrane (PEM) low temperature electrolysis to produce hydrogen. HTSE performance parameters and costs were taken from existing INL models. Various means were assumed to convert the hydrogen to electricity, including PEM fuel cells (FCs) and a gas turbine mixed in a 30 vol% mixture with natural gas. Physical storage (pressure vessels) and geological storage (natural underground features) were used to store the hydrogen as noted. Geological storage is more economical, but the locations are limited because of the requirement for pre-existing geological formations that will support storage. Thermal energy storage (TES) options were also analyzed including electro-thermal energy storage (ETES) and four different liquid sensible heat TES storage media as noted (Hitec, Hitec XL, Therminol-66, and Dowtherm A). The ETES process considered was modified using existing public documentation on an Echogen process and uses a separate supercritical CO2 charge and discharge cycle with sand as the heat storage media.

25 ENERGY STORAGE↗

DOE OSTI2023

Exploring the Performance Boundaries of a Small Reconfigurable Multi-Mission UAV through Multidisciplinary Analysis

The performance of a small reconfigurable unmanned aerial vehicle (UAV) is evaluated, combining a multidisciplinary approach in the computational analysis of additive manufactured structures, fluid dynamics, and experiments. Reconfigurable UAVs promise cost savings and efficiency, without sacrificing performance, while demonstrating versatility to fulfill different mission profiles. The use of computational fluid dynamics (CFD) in UAV design produces higher accuracy aerodynamic data, which is particularly important for complex aircraft concepts such as blended wing bodies. To address challenges relating to anisotropic materials, the Tsai–Wu failure criterion is applied to the structural analysis, using CFD solutions as load inputs. Aerodynamic performance results show the low-speed variant attains an endurance of 1 h, 48 min, whereas its high-speed counterpart is 29 min at a 66.7% higher cruise speed. Each variant serves different aspects of small UAS deployment, with low speed envisioned for high-endurance surveying, and high speed for long-range or time-critical missions such as delivery. The experimental and simulation results suggest room for design iteration, in wing area and geometry adjustments. Structural simulations demonstrated the need for airframe improvements to the low-speed configuration. This paper highlights the potential of reconfigurable UAVs to be useful across multiple industries, advocating for further research and design improvements.

42 ENGINEERING↗

DOE OSTI2020

NDX: Neutron Dose Rate Meters with Extended Capabilities

Particle accelerators, irradiation facilities, and nuclear power plants would benefit from using neutron dose rate meters featuring improved energy response covering full range of expected neutron energies, improved dynamic range of measured dose rates while providing the real-time data, and improved ability to operate in harsh radiation environments including heavy photon backgrounds and pulsed beams. The novel design of the neutron moderator for the NDX dose rate meter implements a layer of a Beryllium-loaded medium Z material which, similar to the earlier known WENDI detectors, allows the device to detect higher energy neutron flux and convert it to dose. Using Beryllium helps to fill the known dip in the response functions around 5-50 MeV. Optimized design parameter set, obtained using FLUKA Monte Carlo simulations, features the NDX moderator made of polyethylene embedding a layer of BeCu alloy inside, with the dose rate response constant within ±10% in the neutron energy range from about 100 keV to 500 MeV, and ±25% essentially in the full energy range above thermal. A new sensor technique implemented in the NDX is based on using the Ionization Chamber (IC) filled with 3He gas to capture the moderated neutron fluence, and includes a symmetric IC filled with regular 4He to evaluate the contributions due to the non-neutron ionizing radiation. Advantages of the method include large accessible dynamic range, relative insensitivity of the IC probes to photon radiation fields, and the ability to subtract their contribution. Two prototype NDX detectors were built, calibrated, and operated in various conditions at the CEBAF 12 GeV electron accelerator at JLab. The first results showed reliable neutron dose rate measurements in the presence of overwhelming photon radiation fields, and at practical high dose rate levels of up to approximately 10 Sv/h. Detector design, operation, first results, and further development plans are presented.

Degtiarenko, Pavel V.↗

DOE OSTI2023

Conductivity and Transference Numbers in Lithium Salt-Doped Block Copolymeric Ionic Liquid Electrolytes

We present multiscale molecular dynamics simulation results comparing the conductivity and transference numbers in lithium salt-doped polymeric ionic liquids (PolyILs) and the lamellar phases of block copolymeric ionic liquids (coPolyILs). In both systems, the anion mobilities decreased with salt loading. Lithium ions exhibited negative mobilities in both systems, but the magnitudes decreased with an increase in salt concentrations. More interestingly, the anion mobilities were lower in the lamellar systems compared to homopolymers in magnitude, but the lithium ion mobilities and transference numbers were less negative in such systems. We examine the anion–cation and lithium–anion interactions in terms of radial distribution functions, coordination characteristics, and ion-pair relaxation timescales. Based on such analyses, we rationalize the salt concentration dependencies as a result of the interfacial interactions in lamellar systems and the competition between anion–cation and lithium–anion interactions in both PolyILs and coPolyILs. Altogether, the findings presented in this study demonstrate that the modified anion–cation and lithium–anion interactions in the microphase-separated coPolyILs may provide a strategy for realizing higher lithium ion transference numbers relative to the homopolymeric counterparts.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Understanding the Shift of Drivers of Soil Erosion and Sedimentation Based on Regional Process-Based Modeling in the Mississippi River Basin During the Past Century

Soil erosion and sedimentation problems remain a major water quality concern for making watershed management policies in the Mississippi River Basin (MRB). It is unclear whether the observed decreasing trend of stream suspended sediment loading to the mouth of the MRB over the last eight decades truly reflects a decline in upland soil erosion in this large basin. Here, for this work, we improved a distributed regional land surface model, the Dynamic Land Ecosystem Model, to evaluate how climate and land use changes have impacted soil erosion and sediment yield over the entire MRB during the past century. Model results indicate that total sediment yield significantly increased during 1980–2018, despite no significant increase in annual precipitation and runoff. The increased soil erosion and sediment yield are mainly driven by intensified extreme precipitation (EP). Spatially, we found notable intensified EP events in the cropland-dominated Midwest region, resulting in a substantial increase in soil erosion and sediment yield. Land use change played a critical role in determining sediment yield from the 1910s to the 1930s, thereafter, climate variability increasingly became the dominant driver of soil erosion, which peaked in the 2010s. This study highlights the increasing influences of extreme climate in affecting soil erosion and sedimentation, thus, water quality. Therefore, existing forest and cropland Best Management Practices should be revisited to confront the impacts of climate change on water quality in the MRB.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Multi-scale Interaction Mechanism for Edge-Localized-Mode Suppression in the Tokamak Edge

A central challenge in fusion energy is reconciling the high-confinement mode required for reactor performance with the intense intermittent relaxation events it produces, known as edge-localized modes. These instabilities arise in the steep pressure pedestal at the plasma edge when magnetohydrodynamic thresholds are crossed, inflicting damaging heat loads on reactor components. Here, we show that multiscale interactions between microscopic turbulence and macroscopic magnetohydrodynamic modes provide encouraging prospects for self-organized edge-localized modes regulation. Using direct quantitative measurements of multiscale modes, eddy dynamics, and turbulent flux, we show that small-scale electron drift wave turbulence actively scatters the large-scale peeling-ballooning modes. This scattering decorrelates the pressure and velocity fields of the instability, so arresting its growth. Our modeling and theoretical analysis confirm this suppression mechanism is effective even when conventional linear stability thresholds are exceeded. This work establishes a nonlinear principle for edge-localized modes stability, revealing how ambient micro-turbulence can be leveraged to maintain a macro-stable, high-performance pedestal for future fusion reactors.

experimental nuclear physics↗

DOE OSTI2022

A Novel Grid-forming Voltage Control Strategy for Supplying Unbalanced Microgrid Loads Using Inverter-based Resources

This paper presents a novel grid-forming voltage control strategy for a battery energy storage system to maintain balanced three-phase output voltages when serving unbalanced loads. A stationary reference frame (αβ) based control scheme is proposed to regulate positive-sequence and negative-sequence voltages. Compared with the conventional rotating reference frame (dq) based control scheme, the proposed scheme shows better dynamic performance. Then, we analyze the system zero-sequence network and propose adding a grounding transformer to the Y/Yg connected output transformer to further reduce the voltage unbalance at the point of common coupling. The simulation results demonstrate the effective performance of the proposed voltage control scheme. Based on the results, the power-voltage unbalance curve is derived for different output transformer configurations to establish the relationship between the power unbalance limit and the voltage unbalance limit for microgrid power scheduling.

Xu, Bei↗