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At least 937 records · Page 52

Collaborative Research: Advancing Arctic Climate Projection Capability at Seasonal to Decadal Scales (Final Technical Report)

The Regional Arctic System Model (RASM) at process resolving configurations has been used to (i) advance understanding of physical processes and feedbacks involved in Arctic amplification and (ii) understand and potentially reduce uncertainty in prediction of arctic climate change at seasonal to decadal scales. RASM consists the atmosphere (Weather and Research Forecasting model, WRF), ocean (Parallel Ocean Program, POP), sea ice (CICE), land hydrology (Variable Infiltration Capacity model, VIC), river routing scheme (RVIC), marine biogeochemistry components and the coupling framework (CPL7). Its domain is pan-Arctic, with the atmosphere and land components configured on a 50-km or 25-km grid and four configurations of the ocean and sea ice components: 1/12°(~9.3km) or 1/48°(~2.4km) and 45 or 60 vertical layers. These RASM configurations have been motivated by the emerging exascale capability for high performance computing to improve model fidelity. The dynamical downscaling of reanalysis allows comparison of RASM results with observations in place and time to: (i) advance system level understanding of physical processes and coupling involved in an event, (ii) optimize model parameter space, (iii) diagnose and reduce model biases and (iv) produce realistic and consistent across all the components initial conditions for predictions and predictability studies, which are all unique capabilities not available in global Earth System Models (ESMs). An evaluation of RASM 1.0 (Cassano et al. 2017) revealed that it had a cold bias over the oceans and a warm bias over land areas due largely to cloud and radiation biases in the model, with too little cloud cover simulated over land and too much cloud cover simulated over sub-polar oceans. This study has motivated an upgrade to WRF version 3.7.1 in RASM and allowed for the inclusion of the radiative impact of convective clouds. A variety of atmospheric physics parameterizations were evaluated against observations (e.g. data from the Arctic Clouds in Summer Experiment (ACSE); Sedlar et al. 2020) to identify an optimal suite of WRF physics options in RASM. The RASM with the optimized WRF physics were used to study the impact of strong mesoscale winds over the ocean around the southern tip of Greenland (DuVivier and Cassano 2016) and their impact on oceanic convection (DuVivier et al. 2017a). Data from the PolarWinds field campaign were used to evaluate WRF boundary layer physics and resolution impacts on the simulation of a Greenland barrier wind event (DuVivier et al. 2017b). The RVIC streamflow routing model has been implemented in RASM to realistically represent high-resolution streamflow processes (Hamman et al. 2017) and to couple the land buoyancy fluxes to the ocean. The RASM-RVIC high-resolution data set of all coastal freshwater fluxes for the Arctic drainage basin and surrounding areas for 1979-2014 was published as a separate product (https://doi.org/10.5281/zenodo.293037). The fidelity of atmospheric momentum transfer to and the response of polar marine Ekman layer in RASM and Community Earth System Model (CESM) was investigated by Roberts et al. (2015). The increased frequency of oceanic flux exchange in CESM, following the RASM guidance, caused a considerable increase in the median inertial ice speed across the Southern Ocean and parts of the Arctic. A comprehensive evaluation of the RASM1.0 atmosphere-ocean-sea ice-land interface was completed by Brunke et al. (2018). RASM was also demonstrated for its capability to simulate extreme events in agreement with observations in space and time (Lee et al. submitted). In particular, the development of three open water events, known as polynyas, have been simulated north of Greenland in February of 2011, 2017 and 2018, in agreement with satellite observations for the past four decades. The optimized RASM sea ice results have been favorably evaluated against satellite observations and a subset of eleven CMIP6 models (Watts et al. submitted). In a complementary project, Jin et al. (2018) have shown that RASM with higher-resolution and new sea-ice processes contributed to lower model errors in sea-ice conditions, concentrations of nutrients and ice algae, in comparison to results from the coarse-resolution (1°) CESM. In two other complementary studies, RASM results were used (i) to explain areas of concentrated use by bowhead whales, the seasonal progression in the use, and the physical environment within those areas (Citta et al. 2015) and (ii) for a synthesis of fall bowhead whales distribution and migration in the Bering-Chukchi-Beaufort (BCB) Sea to investigate whale movements and feeding to the local ocean hydrography and currents (Citta et al. 2018). However, the multi-decadal output from the CESM Large Ensemble yielded unrealistic forcing. Instead, the shorter NCEP CFSv2 9-month forecasts were successfully tested and afforded an increased ensemble size (~30) to demonstrate gains of dynamical downscaling at sub-seasonal to intra-annual time scales. The improved model physics and coupling among RASM model components have yielded more realistic representation of the sea ice cover and consistent across all model components initial conditions. Consequently, RASM demonstrates significant gains compared to simulation of sea ice in the NCEP reanalysis. In addition, RASM 6-month ensemble forecasts yield very realistic sea ice distribution, which demonstrates both significant gains of dynamical downscaling and the continued impact of the initial conditions on forecasts out to 6 months (https://nps.edu/web/rasm/predictions). A follow up study using RASM for dynamical downscaling of the more realistic CESM initialized Decadal Prediction Large Ensemble output is currently ongoing as part of the DOE RGMA HiLAT-RASM project.

54 ENVIRONMENTAL SCIENCES↗

Multi-Scale Thermal Analysis for Design of SiC-Based Medium Voltage Motor Drive: Preprint

This paper describes a multi-scale thermal analysis approach for the design of an air-cooled 1.7-kV SiC MOSFET-based medium-voltage variable-speed motor drive. The National Renewable Energy Laboratory supported the project objectives by providing thermal management design support to the project partner The Ohio State University (OSU). The scope of the models and limited resources required efficient and flexible thermal models to be developed. Two modeling techniques are described that significantly reduced model run time and enabled more complex models to be run faster while retaining needed accuracy. The first technique uses the effectiveness-NTU method to extract convection boundary conditions from a computational fluid dynamics (CFD) model that can be applied to a fast-running finite element analysis model. The second is a porous media technique that enables system-level CFD simulations that incorporate effects from heat exchangers (e.g., pin fin heat sinks) that run in a fraction of the time required for fully resolved CFD simulations. The multi-scale approach to the thermal analysis enabled fast and accurate simulation for the converter design ranging from the die level up to the full system with 36 submodules. The modeling results were validated against experimental data from system tests performed by OSU.

DIRECT ENERGY CONVERSION↗

Real-Space Local Dynamics of Molten Inorganic Salts Using Van Hove Correlation Function

Molten inorganic salts are attracting resurgent attention because of their unique physicochemical properties, making them promising media for next-generation concentrating solar power systems and molten salt reactors. The dynamics of these highly disordered ionic media is largely studied by theoretical simulations, while the robust experimental techniques capable of observing local dynamics are not well-developed. To provide fundamental insights into the atomic-scale transport properties of molten salts, we report the real-space dynamics of molten magnesium chloride at high temperatures employing the Van Hove correlation function obtained by inelastic neutron scattering. Overall, our results directly depict the distance-dependent dynamics of a molten salt on the picosecond time scale. This study demonstrates the capability of the developed approach to describe the locally correlated- and self-dynamics in molten salts, significantly improving our understanding of the interplay between microscopic structural parameters and their dynamics that ultimately control physical properties of condensed matter in extreme environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dynamics of bottlebrush polymers

Bottlebrushes are an interesting class of polymers which shows intriguing material properties often associated with dynamics. While dynamical phenomena in linear polymers are well understood and existing theories can describe them in a good way, bottlebrush dynamics have only rarely been investigated. Therefore, we performed dielectric spectroscopy and quasi-elastic neutron scattering to study the dynamics of polydimethylsiloxane-based bottlebrush polymers, PDMS-g-PDMS focusing mostly on the segmental dynamics of the side chains. Comparing the relaxation times of the α – relaxation, tracked with dielectric spectroscopy, of bottlebrush polymers with those of their respective linear side chains show a slowing down once the side chains are attached to the backbone. This effect diminishes and finally vanishes with increasing side chain length. The time and length scale, offered by quasi-elastic neutron scattering, fits for the segmental dynamics together with faster processes. The Q -dependence of the segmental relaxation times allows to classify bottlebrush polymers as heterogenous including a non-Gaussian character. For such a dynamical system, the mean square displacement needs to be separated into single processes before an overall mean square displacement can be generated by applying the time temperature superposition principle.

36 MATERIALS SCIENCE↗

Multistage nucleation pathway in LiF molten salt mirrors the crystal–melt interface structure

Despite over a century of studies, fundamental questions remain about the processes governing crystal nucleation from melts or solutions. Research over the past three decades has presented mounting evidence for kinetic pathways of crystal nucleation that are more complex than envisioned by the simplest forms of classical theory. Such observations have been presented for colloidal and elemental systems with covalent and metallic bonding. Despite the technological and geochemical importance of molten salts, similar studies for these ionically bonded systems are currently lacking. Here we develop a machine learning interatomic potential for a model ionic system: LiF. The potential features quantum-level accuracy for both liquid and multiple solid polymorphs over wide temperature and pressure ranges and accurately reproduces experimentally measured properties. Thanks to the efficiency of the potential, which enables microsecond-scale molecular dynamics simulations, induction times for nucleation of LiF solids from their melts are computed over a range of undercoolings. With the aid of a set of robust local order parameters established here, the simulations reveal that homogeneous crystal nucleation in undercooled melts preferentially initiates from liquid regions showing slow dynamics and high bond orientational order simultaneously, and the second-shell order of both precritical nuclei and the surface of postcritical nuclei is dominated by hexagonal close packing and body-centered cubic local structure, even though the nucleus core is dominated by face-centered cubic structure corresponding to the stable rocksalt crystal structure. Finally, we establish a connection between the crystallization pathway and the equilibrium crystal-melt interface structure.

Applied Physical Sciences↗

A Semi-Analytical Approach for State-Space Electromagnetic Transient Simulation

Here, this paper proposes a semi-analytical approach for efficient and accurate electromagnetic transient (EMT) simulation of a power grid. The approach first derives a high-order semi-analytical solution (SAS) of the grid’s state-space EMT model using the differential transformation (DT), and then evaluates the solution over enlarged, variable time steps to significantly accelerate the simulations while maintaining its high accuracy on detailed fast EMT dynamics. The approach also addresses switches during large time steps by using a limit violation detection algorithm with a binary search-enhanced quadratic interpolation. Case studies are conducted on EMT models of the IEEE 39-bus system and large-scale systems to demonstrate the merits of the new simulation approach against traditional numerical methods.

electromagnetic transient↗

liionpack: A Python package for simulating packs of batteries with PyBaMM

Electrification of transport and other energy intensive activities is of growing importance as it provides an underpinning method to reduce carbon emissions. With an increase in reliance on renewable sources of energy and a reduction in the use of more predictable fossil fuels in both stationary and mobile applications, energy storage will play a pivotal role and batteries are currently the most widely adopted and versatile form. Therefore, understanding how batteries work, how they degrade, and how to optimize and manage their operation at large scales is critical to achieving emission reduction targets. The electric vehicle (EV) industry requires a considerable number of batteries even for a single vehicle, sometimes numbering in the thousands if smaller cells are used, and the dynamics and degradation of these systems, as well as large stationary power systems, is not that well understood. As increases in the efficiency of a single battery become diminishing for standard commercially available chemistries, gains made at the system level become more important and can potentially be realised more quickly compared with developing new chemistries. Mathematical models and simulations provide a way to address these challenging questions and can aid the engineer and designers of batteries and battery management systems to provide longer lasting and more efficient energy storage systems.

25 ENERGY STORAGE↗

Geometric remapping of particle distributions in the Discrete Element Model for Sea Ice (DEMSI v0.0)

Abstract. A new sea ice dynamical core, the Discrete Element Model for Sea Ice (DEMSI), is under development for use in coupled Earth system models. DEMSI is based on the discrete element method, which models collections of ice floes as interacting Lagrangian particles. In basin-scale sea ice simulations the Lagrangian motion results in significant convergence and ridging, which requires periodic remapping of sea ice variables from a deformed particle configuration back to an undeformed initial distribution. At the resolution required for Earth system models we cannot resolve individual sea ice floes, so we adopt the sub-grid-scale thickness distribution used in continuum sea ice models. This choice leads to a series of hierarchical tracers depending on ice fractional area or concentration that must be remapped consistently. The circular discrete elements employed in DEMSI help improve the computational efficiency at the cost of increased complexity in the effective element area definitions for sea ice cover that are required for the accurate enforcement of conservation. An additional challenge is the accurate remapping of element values along the ice edge, the location of which varies due to the Lagrangian motion of the particles. In this paper we describe a particle-to-particle remapping approach based on well-established geometric remapping ideas that enforces conservation, bounds preservation, and compatibility between associated tracer quantities, while also robustly managing remapping at the ice edge. One element of the remapping algorithm is a novel optimization-based flux correction that enforces concentration bounds in the case of nonuniform motion. We demonstrate the accuracy and utility of the algorithm in a series of numerical test cases.

58 GEOSCIENCES↗

Advanced Structured Adsorbent Architectures for Transformative Carbon Dioxide Capture Performance (Final Report)

Svante is a world leader at using solid sorbents for low-cost Carbon Dioxide (CO 2 ) capture, a technology which is recognized as critical in meeting the dual mandates of energy security/reliability and the mitigation of man-made CO 2 emissions. Svante has been developing proprietary adsorbent material compositions, forming them into structured laminates, developing and optimizing process cycles, and system design for efficient capture of CO 2 from post-combustion flue gases of thermal power plants and industrial facilities. The deployment of first-generation CO 2 capture technology has been significantly hampered by high costs and energy penalties, among other barriers. Second generation CO 2 capture technologies (including the Mark I variant of Svante’s Veloxotherm™ adsorption-based technology), utilizing single adsorbent architecture, show promise for reducing the barriers to deploying CO 2 capture plants in commercially meaningful numbers. The objective of this project was to evaluate the Recipient’s transformational (Mark-II) VeloxoTherm™ Technology via the development and bench-scale testing of an advanced structured adsorbent, including novel Bi-layer, laminated adsorbent structures and segmented beds. Svante selected, synthesized, and characterized tailored solid adsorbents for computational modeling, advanced structured adsorbent development, process simulations, and dynamic bench scale (~1-10 kg/day CO 2 captured) testing using an existing single-bed VeloxoTherm™ Station (VTS) coupled with a natural gas-fired boiler. Segmented beds used the in-house, multi-bed Process Demonstration Unit (PDU) to demonstrate key performance indicators (KPIs), such as recovery, product purity, regeneration energy, and the integrated system's productivity in lifetime analysis. Segmented beds were used at a 1 tonne per day (TPD) unit at an industrial site to provide bench-scale validation of performance in an industrial setting. Svante was developing and optimizing the post-combustion CO 2 adsorption technology architectures, including the Bi-layer and segmented laminated adsorbent structure design, integrated rapid cycle temperature swing adsorption (RC-TSA) cycle, flow path architecture, and adsorbent bed construction and packaging (including gas porting) to progress towards achievement of DOE’s Transformational CO 2 Capture goals of 95% CO 2 purity and a cost of electricity at least 30% lower than a supercritical Pulverized Coal (PC) power plant with CO 2 capture, or approximately $30 per tonne of CO 2 captured ready for demonstration by 2030. The main requirements to reach the DOE target cost of carbon capture below $30/MT using Rapid-Cycling Temperature Swing Adsorption (RC-TSA) are as follows: (1) Increased capacity at different CO 2 concentrations, (2) Increased sorbents cycle life, (3) Increased O 2 resistance, and (4) Decreased steam requirement to extract 1 kg of CO 2 .

20 FOSSIL-FUELED POWER PLANTS↗

The Great Inequality and the Dynamical Disintegration of the Outer Solar System

Using an ensemble of N-body simulations, this paper considers the fate of the outer gas giants (Jupiter, Saturn, Uranus, and Neptune) after the Sun leaves the main sequence and completes its stellar evolution. Due to solar mass loss—which is expected to remove roughly half of the star’s mass—the orbits of the giant planets expand. This adiabatic process maintains the orbital period ratios, but the mutual interactions between planets and the width of mean-motion resonances (MMR) increase, leading to the capture of Jupiter and Saturn into a stable 5:2 resonant configuration. The expanded orbits, coupled with the large-amplitude librations of the critical MMR angle, make the system more susceptible to perturbations from stellar flyby interactions. Accordingly, within about 30 Gyr, stellar encounters perturb the planets onto the chaotic subdomain of the 5:2 resonance, triggering a large-scale instability, which culminates in the ejections of all but one planet over the subsequent ∼10 Gyr. After an additional ∼50 Gyr, a close stellar encounter (with a perihelion distance less than ∼200 au) liberates the final planet. Through this sequence of events, the characteristic timescale over which the solar system will be completely dissolved is roughly 100 Gyr. Our analysis thus indicates that the expected dynamical lifetime of the solar system is much longer than the current age of the universe, but is significantly shorter than previous estimates.

79 ASTRONOMY AND ASTROPHYSICS↗

Block orbital-selective Mott insulators: A spin excitation analysis

We present a comprehensive study of the spin excitations—as measured by the dynamical spin structure factor S(q,ω)—of the so-called block-magnetic state of low-dimensional orbital-selective Mott insulators. We realize this state via both a multi-orbital Hubbard model and a generalized Kondo-Heisenberg Hamiltonian. Due to various competing energy scales present in the models, the system develops periodic ferromagnetic islands of various shapes and sizes, which are antiferromagnetically coupled. The 2×2 particular case was already found experimentally in the ladder material BaFe2Se3 that becomes superconducting under pressure. Here we discuss the electronic density as well as Hubbard and Hund coupling dependence of S(q,ω) using density matrix renormalization group method. Several interesting features were identified: (1) An acoustic (dispersive spin-wave) mode develops. (2) The spin-wave bandwidth establishes a new energy scale that is strongly dependent on the size of the magnetic island and becomes abnormally small for large clusters. (3) Optical (dispersionless spin excitation) modes are present for all block states studied here. In addition, a variety of phenomenological spin Hamiltonians have been investigated but none matches entirely our results that were obtained primarily at intermediate Hubbard U strengths. Our comprehensive analysis provides theoretical guidance and motivation to crystal growers to search for appropriate candidate materials to realize the block states, and to neutron scattering experimentalists to confirm the exotic dynamical magnetic properties unveiled here, with a rich mixture of acoustic and optical features.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

On reduced modelling of the modulational dynamics in magnetohydrodynamics

This paper explores structure formation in two-dimensional magnetohydrodynamic (MHD) turbulence as a modulational instability (MI) of turbulent fluctuations. We focus on the early stages of structure formation and consider simple backgrounds that allow for a tractable model of the MI while retaining the full chain of modulational harmonics. This approach allows us to systematically examine the validity of popular closures such as the quasilinear approximation and other low-order truncations. We find that, although such simple closures can provide quantitatively accurate approximations of the MI growth rates in some regimes, they can fail to capture the modulational dynamics in adjacent regimes even qualitatively, falsely predicting MI when the system is actually stable. We find that this discrepancy is due to the excitation of propagating spectral waves (PSWs) which can ballistically transport energy along the modulational spectrum, unimpeded until dissipative scales, thereby breaking the feedback loops that would otherwise sustain MIs. The PSWs can be self-maintained as global modes with real frequencies and drain energy from the primary structure at a constant rate until the primary structure is depleted. To describe these waves within a reduced model, we propose an approximate spectral closure that captures them and MIs on the same footing. We also find that introducing corrections to ideal MHD, conservative or dissipative, can suppress PSWs and reinstate the accuracy of the quasilinear approximation. In this sense, ideal MHD is a ‘singular’ system that is particularly sensitive to the accuracy of the closure within mean-field models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A High‐Resolution Tropical Mesoscale Convective System Reanalysis (TMeCSR)

Abstract Modern global reanalysis products have greatly accelerated meteorological research in synoptic‐to‐planetary‐scale phenomena. However, their use in studying tropical mesoscale convective systems (MCSs) and their regional‐to‐global impact has mostly been limited to supplying initial and boundary conditions for MCS‐resolving simulations and providing information about the large‐scale environments of MCSs. These limitations are due to difficulties in resolving tropical MCS dynamics in the relatively low‐resolution global models and that tropical MCSs often occur over poorly observed regions. In this work, a Tropical MCS‐resolving Reanalysis product (TMeCSR) was created over a region with frequent tropical MCSs. This region spans the tropical Indian Ocean, tropical continental Asia, Maritime Continent, and Western Pacific. TMeCSR is produced by assimilating all‐sky infrared radiances from geostationary satellites and other conventional observations into an MCS‐resolving regional model using the Ensemble Kalman Filter. The resulting observation‐constrained high‐resolution (9‐km grid spacing) data set is available hourly during the boreal summer (June‐August) of 2017, during which widespread severe flooding occurred. Comparisons of TMeCSR and European Center for Medium Range Weather Forecast Reanalysis version 5 (ERA5) against independent satellite retrievals indicate that TMeCSR's cloud and multiscale rain fields are better than those of ERA5. Furthermore, TMeCSR better captured the diurnal variability of rainfall and the statistical characteristics of MCSs. Forecasts initialized from TMeCSR also have more accurate rain and clouds than those initialized from ERA5. The TMeCSR and ERA5 forecasts have similar performances with respect to sounding and surface observations. These results indicate that TMeCSR is a promising MCS‐resolving data set for tropical MCS studies.

Chan, Man‐Yau↗

Linear complexity

We present factorization and solution phases for a new linear complexity direct solver designed for concurrent batch operations on fine-grained parallel architectures, for matrices amenable to hierarchical representation. We focus on the strong-admissibility-based $\mathscr{H}^{2}$ format, where strong recursive skeletonization factorization compresses remote interactions. We build upon previous implementations of $\mathscr{H}^{2}$ matrix construction for efficient factorization and solution algorithm design, which are illustrated graphically in stepwise detail. The algorithms are ‘blackbox’ in the sense that the only inputs are the matrix and right-hand side, without analytical or geometrical information about the origin of the system. We demonstrate linear complexity scaling in both time and memory on four representative families of dense matrices up to one million in size. Parallel scaling up to 16 threads is enabled by a multi-level matrix graph coloring and avoidance of dynamic memory allocations thanks to prefix-sum memory management. An experimental backward error analysis is included. We break down the timings of different phases, identify phases that are memory-bandwidth limited, and discuss alternatives for phases that may be sensitive to the trend to employ lower precisions for performance.

Boukaram, Wajih↗

Optimal Control of SOEC-Based Hydrogen Production Systems for Demand Response Using Deep Reinforcement Learning in Smart Grids

Solid oxide electrolysis cell (SOEC) hydrogen production technology can range in size from small, appliance-size equipment to large-scale, central production facilities that can be tied directly to renewable or non-greenhouse-gas-emitting forms of electricity production, making it an ideal resource for demand response (DR). The SOEC hydrogen production system is a complex integrated system that encompasses fluid dynamics, electrical dynamics, and electrochemical and thermal dynamics, all of which involve non-linearity and non-convexity. Proper control of the SOEC hydrogen production system is crucial to enable its participation in the DR program. Here, to overcome the difficulty of designing an explicit control law for such nonlinear systems with nonconvex optimization features in DR applications, deep reinforcement learning (DRL) is explored to achieve the optimal control of the SOEC system for DR participation. Specifically, a twin delayed deterministic policy gradient (TD3) control framework is applied to achieve optimal response performance during DR events by considering power tracking error and hydrogen production efficiency with a suitable reward function. Two case studies with grid connections for tracking different DR commands were investigated. The first case study involved operating conditions reaching the boundaries, while the second involved operating conditions within the boundaries. The results showed that the proposed DRL-based control for SOEC can track the DR signal in a timely manner while maintaining high energy efficiency.

08 HYDROGEN↗

Predicting initial trans-membrane pressure across cycles in the ultrafiltration process using random forest

With growing freshwater scarcity, direct potable reuse (DPR) systems that reclaim wastewater for drinking are becoming increasingly important for sustainable water supply. Reliable operation requires minimizing downtime in ultrafiltration (UF) units, where membrane fouling leads to elevated trans-membrane pressure (TMP). This study develops data-driven regression models based on random forest (RF) and autoregressive (AR) approaches to forecast the initial TMP at the start of each UF filtration cycle in a pilot-scale DPR system. The RF model consistently outperforms baseline methods, including historical mean, last observation carried forward, and AR models, across multiple forecast horizons, achieving the lowest root mean square error. To evaluate how different classes of process variables contribute to TMP dynamics over time, we examine the feature importance of independent input variables across multiple forecast horizons. This analysis provides insight into the temporal relevance of operational and sensor-derived features, guiding control and monitoring strategies. Additionally, the impact of hyperparameter tuning on TMP prediction performance is assessed for both direct and recursive RF modelling approaches. The proposed RF framework establishes a robust foundation for predictive monitoring and real-time optimization of UF operations, supporting sustainable and reliable water reuse.

direct potable reuse↗

How do magnetized HED flows transition to collimated plasma jets? (Final Report)

We present results from a pulsed-power experiment designed to generate accretion-like flows in the laboratory that may be used to study the dynamics of astrophysical accretion-driven outflows. To emulate systems like Young Stellar Object (YSO) outflows, we create radially converging plasma flows in a short disk that transition into much longer bipolar outflows. Our experiment uses a ~1 MA pulsed-power driver to generate plasma from an array of thin aluminum wires mounted to a 3D-printed current path that controls the angular momentum and magnetic field topology. In this paper, we show that experimental data scale favorably to observed properties of YSO jets. This set of experiments tests the simplest version of our possible plasma dynamics, where outflows are generated without rotation or axial magnetic field present. The temperature, velocity and density of the disk and outflows are characterized using interferometry, gated optical and ultraviolet imaging, and Thomson scattering diagnostics. We discuss the Reynolds number, magnetic Reynolds number and Mach numbers calculated in three different stages of the experiment, and compare our results to 3D numerical simulations in the PERSEUS magnetohydrodynamics code. This report is a summary of the work done by the graduate students who were supported by the project.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Role of Dynamic Polarization Interactions in the Electrical Double Layer at Calcite (104) Interfaces with Aqueous Solutions

Reactions at mineral interfaces with aqueous solutions control many geochemical and biogeochemical processes in the Earth’s critical zone. At the molecular level, insights into important properties such as the structure of the electrical double layer (EDL) at specific mineral interfaces continue to improve due to the increasing fidelity of laboratory instrumentation and computational approaches. However, molecular simulation approaches suffer from limited reach into relevant scales of time, length, and system complexity. To span this gap, a novel hybrid approach that couples first principle plane-wave density functional theory (DFT) with classical DFT (cDFT) is demonstrated and applied to calcite (104) interfaces with various electrolytes. In this approach, a region of interest described using DFT interacts with the surrounding medium described using cDFT to arrive at a self-consistent ground state. Benchmarking against experimental observations and entirely first principle DFT simulations demonstrates that this hybrid model efficiently encompasses the key short-range and collective interactions in the EDL. Simulations of calcite (104)/solution interfaces reveal the key static and dynamic polarization interactions that give rise to structuring of ions and water. Ion hydration interactions have the strongest effect on the depth of the first minimum in the density distribution of counterions at the surface, and the position and width of the first density peak is largely determined by the strength of ion-correlation forces. Finer details of ion distributions are controlled by mutual polarization of the calcite surface and interfacial electrolyte. Finally, this new ability to efficiently and rigorously predict EDL structure at mineral surfaces in contact with complex solutions paves the way to accurately modeling sorption, nucleation, dissolution, and growth in realistic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗