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At least 91 records · Page 5

Evaluation of Mechanical and Thermomechanical Water Vapor Compression Techniques for Enabling High Temperature Lift Hydration-Based Chemical Heat Pumps

Achieving high temperature lifts (>200 K) via a chemical heat pump based on salt hydration/dehydration reactions requires the transport of water vapor from low to high pressure. Alternative compression approaches require condensing of low-pressure water vapor, pumping of liquid water, and subsequent evaporation when the low-side pressure corresponds to sub-ambient water saturation temperatures. Thus, this study compares four steam compression methods for use within a chemical heat pump system based on a reversible calcium oxide hydration/dehydration reaction with a temperature lift from 350 °C heat to >600 °C. Purely mechanical and thermochemical/mechanical compression technologies are considered. A parametric study of maximum allowable temperature, the isentropic efficiency of mechanical compressors, the effectiveness of heat exchangers, and the assumed allowable heat exchanger pressure drop is conducted to determine the mechanical and thermal energy consumed per kilogram of compressed steam. The system complexity in terms of the number of main system components, maximum pressure ratio, and maximum allowable temperature is estimated. Model results show an absorption-based steam compressor has the highest exergetic efficiency for the required chemical heat pump required conditions. As a result, this system configuration was then experimentally demonstrated to illustrate the impact of system performance on component effectiveness.

Advanced reactors↗

Cloud based tool for analysis of chemical kinetic mechanisms

The size and complexity of chemical kinetic models used to simulate combustion of hydrocarbon fuels continue to increase with our improved understanding of the underlying physical mechanisms, along with the improved ability to utilize such models as the result of increased computational power and efficiency. As mechanisms grow beyond thousands of species and tens of thousands of reactions, it becomes increasingly difficult to manually check for errors and physical inconsistencies. In this work, we present several automated methods to check for such issues in the specification of chemical reaction models. First, we demonstrate how discontinuities in thermodynamic data can cause simulation difficulties manifested as long wall-clock times and convergence failures. To correct this type of problem, we describe an automated method for refitting thermodynamic parameters. We also outline several methods to check the timescales of reaction rate coefficients to ensure physical consistency. All the methods are made available through a web-based tool (https://combustiontools.llnl.gov) intended to aid mechanism developers and users to improve the accuracy and performance of fuel models used by the combustion community.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Examining Aerosol Vertical Transport and Removal during Deep Convective Events

Atmospheric aerosols affect the global energy budget by scattering and absorbing sunlight (direct effects) and by changing the microphysical structure, lifetime, and coverage of clouds (indirect effects). Globally, the free troposphere is a major source of nucleation- and Aitken-mode aerosols due to the enhanced new particle formation rates at high altitudes. Recent studies have shown deep convective systems are capable of transporting these small aerosols from the free troposphere to the boundary layer by strong convective downdrafts and weaker downward motions in the stratiform regions. These vertically transported aerosols can grow into cloud condensation nuclei (CCN) and play a significant role in the global climate. During the deep convective processes, existing accumulation-mode aerosols that act as coagulation sinks of smaller particles are also removed by wet scavenging. Compared to the vertical transport of these particles by entrainment mixing, which is slower but more prevalent, the deep convective downdraft processes may be more rapid and efficient in the vertical transport of aerosols. However, most of the current climate models do not include this mechanism as a source of CCN, mainly because the frequency of deep convective events varies significantly with geographic location and thus their contributions to CCN are unpredictable. We target this critical gap in understanding the vertical transport and removal of aerosols by deep convections. We proposed to analyze a multi-year, multi-site measurement record available from the U.S. Department of Energy (DOE) ARM program, including the observations from the 2014/15 Observations and Modeling of the Green Ocean Amazon (GoAmazon) field campaign, the 2017/18 Aerosol and Cloud Experiments in the Eastern North Atlantic (ACE-ENA) field campaign, the 2018/19 Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign, the 2021/22 Tracking Aerosol Convection Interactions Experiment (TRACER) field campaign, and the long-term measurements collected at the Southern Great Plains (SGP) atmospheric observatory, where deep convective clouds were frequently observed. This project is aimed at the following three objectives: (1) Gaining a detailed and quantitative understanding of the aerosols transported by a convective downdraft and their evolution in the atmosphere; (2) Examining the wet scavenging mechanisms and efficiencies of aerosols at altitudes of deep convective systems based on ground and aircraft measurements; (3) Evaluating the contribution of deep convective systems to CCN as both a source and a sink of atmospheric aerosols and its seasonal variabilities.

54 ENVIRONMENTAL SCIENCES↗

Design of the DUNE APATF cryogenic system

Fermi National Accelerator Laboratory (FNAL) is developing the international Long- Baseline Neutrino Facility (LBNF) and Deep Underground Neutrino Experiment (DUNE) to advance neutrino science. The flagship of the DUNE project consists of a large particle detector constructed one-mile (1.6 km) beneath the surface at the Sanford Underground Research Facility (SURF) in Lead, SD. The SURF detector is the largest of its type ever built and is comprised of four cryostats totaling 70,000 tons of liquid argon (LAr) to record neutrino interactions with unprecedented precision. Each cryostat houses a detector, the first includes 150 Anode Panel Assemblies (APA) submersed within 17,500 tons of LAr. Before installing 150 APA within the SURF detector they will be cryogenically cooled to nominally 90 K at the APA Test Facility (APATF) utilizing nitrogen flows. The APATF cryogenic system is entirely located one-mile underground at the SURF facility and includes nominally 13 kW of refrigeration at 80 K, cryogenic transfer lines, APA test cryostats, a cryogenic control system, and various control and pressure safety elements to ensure performance and safety requirements are achieved. The APATF preliminary design is in progress and major considerations include an efficient, costeffective mechanism to deliver the required refrigeration to the APATF underground, support of rigid testing intervals to support the DUNE operating schedule, temperature stability of the APA and electronics within cryostats, efficient cryogenic system operation to minimize heat leak and/or liquid nitrogen consumption, thermo-mechanical stability and flexibility of components, and pressure safety of the APATF cryogenic system. Installation and integration of the APATF cryogenic system within the footprint and to adjacent sub-systems is also discussed.

43 PARTICLE ACCELERATORS↗

Carboxylating Elastomer via Thiol‐Ene Click Reaction to Improve Miscibility with Conjugated Polymers for Mechanically Robust Organic Solar Cells with Efficiency of 19%

Abstract Incorporating flexible insulating polymers is a straightforward strategy to enhance the mechanical properties of rigid conjugated polymers, enabling their use in flexible electronic devices. However, maintaining electronic characteristics simultaneously is challenging due to the poor miscibility between insulating polymers and conjugated polymers. This study introduces the carboxylation of insulating polymers as an effective strategy to enhance miscibility with conjugated polymers via surface energy modulation and hydrogen bonding. The carboxylated elastomer, synthesized via a thiol‐ene click reaction, closely matches the surface energy of the conjugated polymer. This significantly improves the mechanical properties, achieving a high crack‐onset strain of 21.48%, surpassing that (5.93%) of the unmodified elastomer:conjugated polymer blend. Upon incorporating the carboxylated elastomer into PM6:L8‐BO‐based organic solar cells, an impressive power conversion efficiency of 19.04% is attained, which top‐performs among insulating polymer‐incorporated devices and outperforms devices with unmodified elastomer or neat PM6:L8‐BO. The superior efficiency is attributed to the optimized microstructures and enhanced crystallinity for efficient and balanced charge transport, and suppressed charge recombination. Furthermore, flexible devices with 5% carboxylated elastomer exhibit superior mechanical stability, retaining ≈88.9% of the initial efficiency after 40 000 bending cycles at a 1 mm radius, surpassing ≈83.5% for devices with 5% unmodified elastomer.

Chemistry↗

Efficient and bright white light-emitting diodes based on single-layer heterophase halide perovskites

At present, electric lighting accounts for ~15% of global power consumption and thus the adoption of efficient, low-cost lighting technologies is important. Here, halide perovskites have been shown to be good emitters of pure red, green and blue light, but an efficient source of broadband white electroluminescence suitable for lighting applications is desirable. Here, we report a white light-emitting diode (LED) strategy based on solution-processed heterophase halide perovskites that, unlike GaN white LEDs, feature only one broadband emissive layer and no phosphor. Our LEDs operate with a peak luminance of 12,200 cd m –2 at a bias of 6.6 V and a maximum external quantum efficiency of 6.5% at a current density of 8.3 mA cm –2 . Systematic in situ and ex situ characterizations reveal that the mechanism of efficient electroluminescence is charge injection into the α phase of CsPbI 3 , α to δ charge transfer and α–δ balanced radiative recombination. Future advances in fabrication technology and mechanistic understanding should lead to further improvements in device efficiency and luminance.

36 MATERIALS SCIENCE↗

THERMAL ANALYSIS AND DESIGN OF SELF-HEATING MOLDS USING LARGE-SCALE ADDITIVE MANUFACTURING FOR OUT-OF-AUTOCLAVE APPLICATIONS

Autoclave processing is a commonly used state-of-the-art fiber-reinforced composite manufacturing technology, albeit high capital cost, long cycle times and high energy consumption. Alternatively, out-of-autoclave processing reduces the initial and operating costs while producing composite structures with similar quality as that of autoclave parts. Additive Manufacturing (AM) the scaled-up molds for out-of-autoclave process using carbon fiber (CF) reinforced composite offers design flexibility, enhanced mechanical, and thermal properties in addition to reduction in weight and cost. However, heating of these molds using an oven is still expensive and necessitates an energy-efficient heating process. In this study, resistive heating through heating elements embedded within fiber reinforced composite molds is used as an efficient heating mechanism. The goal is to design wire embeddings and determine the optimal heat flux density to achieve a target uniform temperature of 1000C across the mold surface. To this end, numerical analyses were performed to evaluate the temperature distribution across the composite mold surface for a given wire placement and mold configuration. Constant thermal properties of the 20 wt.% short CF reinforced acrylonitrile butadiene styrene (ABS) were used in the thermal analysis. Time taken to reach the steady state temperature was also estimated. Design guidelines for wire embeddings were included to enable efficient manufacturing of fiber-reinforced composites through out-of-autoclave molds.

Pokkalla, Deepak↗

Enabling Parallel Performance and Portability of Solid Mechanics Simulations Across CPU and GPU Architectures

Efficiently simulating solid mechanics is vital across various engineering applications. As constitutive models grow more complex and simulations scale up in size, harnessing the capabilities of modern computer architectures has become essential for achieving timely results. This paper presents advancements in running parallel simulations of solid mechanics on multi-core CPUs and GPUs using a single-code implementation. This portability is made possible by the C++ matrix and array (MATAR) library, which interfaces with the C++ Kokkos library, enabling the selection of fine-grained parallelism backends (e.g., CUDA, HIP, OpenMP, pthreads, etc.) at compile time. MATAR simplifies the transition from Fortran to C++ and Kokkos, making it easier to modernize legacy solid mechanics codes. We applied this approach to modernize a suite of constitutive models and to demonstrate substantial performance improvements across different computer architectures. This paper includes comparative performance studies using multi-core CPUs along with AMD and NVIDIA GPUs. Results are presented using a hypoelastic–plastic model, a crystal plasticity model, and the viscoplastic self-consistent generalized material model (VPSC-GMM). The results underscore the potential of using the MATAR library and modern computer architectures to accelerate solid mechanics simulations.

Morgan, Nathaniel (ORCID:0000000276118449)↗

Phosphoribosylpyrophosphate synthetase as a metabolic valve advances Methylobacterium/Methylorubrum phyllosphere colonization and plant growth

The proficiency of phyllosphere microbiomes in efficiently utilizing plant-provided nutrients is pivotal for their successful colonization of plants. The methylotrophic capabilities of Methylobacterium/Methylorubrum play a crucial role in this process. However, the precise mechanisms facilitating efficient colonization remain elusive. In the present study, we investigate the significance of methanol assimilation in shaping the success of mutualistic relationships between methylotrophs and plants. A set of strains originating from Methylorubrum extorquens AM1 are subjected to evolutionary pressures to thrive under low methanol conditions. A mutation in the phosphoribosylpyrophosphate synthetase gene is identified, which converts it into a metabolic valve. This valve redirects limited C1-carbon resources towards the synthesis of biomass by up-regulating a non-essential phosphoketolase pathway. These newly acquired bacterial traits demonstrate superior colonization capabilities, even at low abundance, leading to increased growth of inoculated plants. This function is prevalent in Methylobacterium/Methylorubrum strains. In summary, our findings offer insights that could guide the selection of Methylobacterium/Methylorubrum strains for advantageous agricultural applications.

59 BASIC BIOLOGICAL SCIENCES↗

Understanding the Mechanism of Light and Elevated Temperature Induced Degradation of p-type Silicon Solar Cells (Final Report)

Light- and elevated-temperature-induced degradation (LeTID) was first discovered in multicrystalline Si (mc-Si) solar cells and was initially attributed to metal impurities. Later, LeTID was reported in Czochralski (Cz) and float-zone (FZ) Si, and is considered as an important efficiency loss mechanism in p-type passivated emitter rear contact (p-PERC) Cz Si solar cells. LeTID causes ~10% relative and permeant efficiency losses in these cells in warmer climate regions where the module temperature is > 50 °C. Unlike light-induced degradation (LID), which is also observed in p-PERC cells, LeTID is slower and takes weeks to months in the field to saturate. Another difference compared to LID is that regeneration in LeTID proceeds very slowly, and field regeneration could take > 25 years — essentially the life of the module. Unlike B-O defects that are responsible for LID, neither B nor O impurities are directly involved in LeTID. LeTID appears to be unique to p-type Si, and is also observed in Ga-doped Si. Currently, most experimental evidence relates LeTID to the injection of hydrogen present in the dielectric surface passivation layers, such as SiN x and Al 2 O 3 , into the monocrystalline Si (c-Si) bulk during the fast-firing step. The involvement of hydrogen is further strengthened by controlled studies that show that increasing the amount of hydrogen in the dielectric during fast-firing increases the degree of LeTID. Similar to LID, a regeneration process has been discovered for LeTID. Regeneration of LeTID defects occurs when samples are exposed to 2–4 Suns illumination at elevated temperatures of 140–220 °C for 2–15 hr. Given the slower kinetics of LeTID and sample regeneration compared to LID, this poses a challenge for the manufacturing and field reliability of p-PERC cells, which will be the leading photovoltaic technologies over the next decade. Therefore, there is a need to understand LeTID and develop strategies to mitigate this effect. The defect responsible for LeTID has been extensively studied with over 100 publications, but direct spectroscopic evidence of this defect’s structure is lacking. Without an atomistic understanding of the LeTID defect, it is difficult to assess the long-term efficacy of the current industrial mitigation strategies. This, in turn, has implications on energy production for tens of gigawatts of these cells that will be deployed yearly worldwide. Using electron paramagnetic resonance, we identified a defect associated with LeTID with a g-value of 2.006, which we attribute to an Si dangling bond in an extended defect such as a vacancy agglomerate with H possibly within or in close vicinity. These vacancy agglomerates are likely created during the firing process, during which time H atoms are also injected into the bulk from the hydrogenated SiN x dielectric layer. Our atomistic-level insight shows that the LeTID defect can be mitigated by targeted intrinsic defect engineering of the c-Si material through a slower pull rate of the Cz ingot or 1000 °C oxygen ambient processing of the Si wafer to reduce the vacancy concentration. This project was a collaborative effort between the Colorado School of Mines and the National Renewable Energy Laboratory.

14 SOLAR ENERGY↗

Surface Doping Boosts Triplet Generation Yield in Perovskite-Sensitized Upconversion

Triplet–triplet annihilation-based photon upconversion (TTA-UC) can efficiently generate higher energy photons at low relative fluences. Bulk metal halide perovskites have offered promise in efficiently sensitizing molecular triplet states in the solid state, necessary for the integration of TTA-UC into device-based applications. Recent work focused on TTA-UC from a rubrene triplet annihilator sensitized by perovskite thin films has established relatively efficient charge extraction from the perovskite, forming the triplet exciton in rubrene. Yet, the specifics underpinning charge transfer at the perovskite/rubrene interface are not fully elucidated. Here, to improve device performance and study the properties governing charge transfer at the interface, various organic solvents are explored to treat the perovskite surface. Scanning tunneling microscopy and spectroscopy show a difference in the electronic band structure, where both n- and p-type terminated perovskite surfaces are observed depending on the solvent used. Supported by optical spectroscopy, the impact of the perovskite electronic structure is monitored, indicating that n-type perovskite sensitizers feature higher TTA-UC efficiencies due to favorable band bending resulting in efficient hole-mediated triplet formation. Overall, the tuning of the electronic structure of the perovskite sensitizer through solvent treatment is shown to be a key force in tuning the mechanism of efficient triplet generation.

36 MATERIALS SCIENCE↗

Structural and quantum chemical basis for OCP-mediated quenching of phycobilisomes

Cyanobacteria use large antenna complexes called phycobilisomes (PBSs) for light harvesting. However, intense light triggers non-photochemical quenching, where the orange carotenoid protein (OCP) binds to PBS, dissipating excess energy as heat. The mechanism of efficiently transferring energy from phycocyanobilins in PBS to canthaxanthin in OCP remains insufficiently understood. Using cryo–electron microscopy, we unveiled the OCP-PBS complex structure at 1.6- to 2.1-angstrom resolution, showcasing its inherent flexibility. Using multiscale quantum chemistry, we disclosed the quenching mechanism. Identifying key protein residues, we clarified how canthaxanthin’s transition dipole moment in its lowest-energy dark state becomes large enough for efficient energy transfer from phycocyanobilins. Our energy transfer model offers a detailed understanding of the atomic determinants of light harvesting regulation and antenna architecture in cyanobacteria.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modeling MTS pyrolysis and SiC deposition kinetics using principal component analysis and neural networks

Accurate chemical kinetics modeling is crucial for improving the efficiency of chemical processing and synthesis of ceramic matrix composites. Detailed kinetic models are computationally expensive due to the large number of transported chemical species, while the simplified physics-based models, such as single-step global mechanisms, are efficient but often overlook key chemical intermediates and pathways. Recent deep learning approaches promise accurate and cost-effective models. Yet, they require additional closures for the transported nonlinear latent variables, complicating integration with existing solvers. In this work, we develop a hybrid linear—nonlinear reduced model for silicon carbide deposition from methyltrichlorosilane precursor by combining principal component analysis (PCA) and autoencoder (AE) neural network (NN) approaches. PCA is used to identify a smaller set of linear transport variables, enabling direct reuse of conventional transport solvers. NNs then reconstruct the full chemical state from these reduced variables. We demonstrate the method on a chemical vapor deposition reactor—comprising a gas-phase pyrolysis plug flow reactor and a heterogeneous surface reactor—over a wide range of temperatures, pressures, and residence times. Our PCA–AE model achieves high accuracy with only five transported scalars, achieving an eightfold cost reduction compared to detailed mechanisms, in both a priori (using data from the test set only) and a posteriori (coupled with a differential equation solver). In conclusion, notable errors arise primarily near training domain boundaries and for long residence times, indicating the need for domain shift indicators and better long-horizon predictions in future reduced chemistry model development.

autoencoder neural networks↗

Holistic Measurement Driven Resilience: Combining Operational Fault and Failure Measurements and Fault Injection for Quantifying Fault Detection, Propagation and Impact. Final report

For HPC systems to date, application resilience to faults and failures has been accomplished by the brute- force method of checkpoint/restart, which allows an application to make forward progress in the face of system and application faults, errors, and failures independent of root cause or end result. It has remained the primary resilience mechanism because we lack a way to identify faults and anticipate consequences early enough to take meaningful mitigating action. However, checkpoint/restart implementations put a tremendous burden on system resources and on the applications themselves and is becoming less feasible at scale. Because we have not yet operated at scales at which checkpoint/restart fails to provide forward progress, despite increasing costs, vendors have had little motivation to provide the instrumentation necessary for early identification of faults and failures. However, as we move from petascale to exascale, component mean time to failure (MTTF) will render the existing techniques ineffectual and/or too expensive. Furthermore, fault recovery mechanisms such as failover and/or error correction introduce performance inconsistency. Instrumentation allowing early indication of problems and tools to enable use of such information by systems, operating systems, and applications offer an alternative, more scalable and less costly solution. In the HMDR project, we built on our experience and expertise developed and accumulated over years of research on design, monitoring, measurement, and assessment of resilient computing systems. Analysis of field data on the current and past generations of extreme-scale systems revealed several challenges that, if not addressed in increasingly larger and more complex systems, may hinder the effectiveness of future exascale computing systems. Specifically, i) file systems and interconnects in current-generation large-scale systems already operate at the margins of resiliency, including consistent performance, and may not scale to larger deployments; ii) automated, software-based failover mechanisms are frequently inadequate and can introduce wider failures, such that failures during recovery may lead to system/application failures, including system-wide outages; and iii) silent data corruption represents a critical fault mode and will require efficient detection mechanisms if next-generation applications are to take full advantage of exascale hardware. To address the above challenges, we assembled a team of world-renowned experts in resilient extreme- scale computing from the University of Illinois (Electrical and Computer Engineering, Computer Science, and NCSA), SNL, LANL, NERSC, and Cray. Our team includes representatives from centers that house many of the largest HPC resources in the world, both today and over the coming years. The team has a unique track record of research in i) system and application failure characterization based on the analysis of field data, ii) data-driven design of fault/error detection mechanisms, and iii) experimental characterization of system/application resiliency. The team includes system owners/operators who provide continuous data collection and access and ensure installation of appropriate analysis tools.

97 MATHEMATICS AND COMPUTING↗

Direct Multimodal Nanoscale Visualization of Early Phosphorus-Based Antiwear Tribofilm Formation

Understanding the mechanism of antiwear (AW) tribofilm formation and how to tune surface chemistry to control functionality is essential for the development of the next generation of oil lubricants. In particular, understanding and optimizing early AW tribofilm formation can increase the energy efficiency of mechanical systems. However, the mechanism for how these films form is not well understood. The majority of prior work has focused on analyzing only end-of-test surfaces long after the film has formed. In this work, we develop an in situ multimodal chemical imaging methodology to directly visualize the early formation of AW films on steel surfaces. We investigate an oil formulation containing a phosphorus-based additive commonly used to protect surfaces from wear and fatigue processes in machine elements, such as gears, bearings, and sliding contacts. Using nanoscale multimodal chemical imaging on combined platforms of atomic force microscopy (AFM) coupled directly with in situ nano-infrared (nano-IR) spectroscopy, and further combined ex situ with time-of-flight secondary ion mass spectrometry (ToF-SIMS), we demonstrate a direct correlation between changes in friction and local surface chemistry. In these experiments, the AFM probe acts as a single asperity contact to generate the tribofilm as well as a tool to analyze it in situ as it is forming. To verify our in situ measurements, we compare these results to the ex situ ToF-SIMS of macroscale block-on-ring tribometer-formed samples. We report the understanding gained here on how AW films form and how film properties can be modified by tuning the chemistry of the additives will facilitate developing transmission fluids to meet increasing demands for vehicle performance and efficiency.

36 MATERIALS SCIENCE↗

Efficient and Reliable Power Takeoff for Ocean Wave Energy Harvesting

The project goal is to significantly improve the current ocean wave energy harvesting through innovative Power Take-off (PTO) design, advanced power electronics, and novel wave capture structures. The objective of the project is to design and demonstrate system-agnostic components for application across multiple MHK systems, and complete component designs, build scaled prototypes, and perform testing and analysis for metric validation of 25% increase in component rating/per unit cost and 50% reduction in failure rate. The major innovation of the PTO is the Mechanical Motion Rectifier (MMR) mechanism that rectifies the bi-directional oscillatory motion of the input from waves into a steady unidirectional rotation output to directly drive the electrical generator. Through this mechanism, the efficiency and the fatigue life of the PTO can be significantly improved to benefit the energy absorption and lifespan of the wave energy converters (WEC). During the period of performance, the component and system design are completed, the scaled prototypes are developed and performed testing. It is validated that the 25% increase in a component rating/per unit cost. The 50% reduction in failure rate is not directly validated by experiments, however, it can be explained qualitatively with analysis. Besides, 8 journal articles, 13 conference proceedings, 1 patent, 3 Master thesis and two Ph.D. dissertations are published based on the work related to this project. The list of all the publications can be found at the end of the project as an appendix. Over 30 students and postdocs were trained through this project. Three prototypes of 100W and 500W WECs and 10KW PTO were designed, built, and tested in ocean wave tank and using the NREL dynamometer. This project demonstrated 50-80% PTO efficiency, 90-98% power electronics efficiency, up to 66% capture width ratio in irregular waves, and 34% overall efficiency in regular waves.

16 TIDAL AND WAVE POWER↗

Combined Effect of the Wegener–Bergeron–Findeisen Mechanism and Large Eddies on Microphysics of Mixed-Phase Stratiform Clouds

Abstract The process of glaciation in mixed-phase stratiform clouds was investigated by a novel Lagrangian–Eulerian model (LEM) in which thousands of adjoining Lagrangian parcels moved within a turbulent-like velocity field with statistical parameters typical of the Arctic boundary layer. We used detailed bin microphysics to describe the condensation/evaporation processes in each parcel, in which droplets, aerosols, and ice particles were described using size distributions of 500 mass bins. The model also calculated aerosol mass inside droplets and ice particles. Gravitational sedimentation of droplets and ice particles was also accounted for. Assuming that droplet freezing is the primary source of ice particles, the Arctic clouds observed in Indirect and Semi-Direct Aerosol Campaign (ISDAC) were successfully simulated. The model showed that at a low ice particle concentration typical of ISDAC, large vortices (eddies) led to a quasi-stationary regime, in which mixed-phase St existed for a long time. The large eddies controlled the water partitioning in the mixed-phase clouds. Droplets formed and grew in updrafts, typically reaching the cloud top, and evaporated in downdrafts. Ice particles grew in updrafts and downdrafts. The Wegener–Bergeron–Findeisen (WBF) mechanism was efficient in downdrafts and some parts of updrafts, depending on ice concentration and vertical velocity. At low ice concentrations, the effect of ice on the phase partitioning was negligible. In this regime, liquid droplets were found near the cloud top, whereas ice particles precipitated through the cloud base. When ice concentration exceeded about 10 L −1 , the WBF mechanism led to glaciation of almost the entire cloud, with the exception of narrow cloud regions associated with strong updrafts. At ice particle concentrations of a few tens per liter, the oscillatory regime took place due to the ice–liquid interaction. The microphysical structure of mixed-phase St forms as a combined effect of cloud dynamics (large eddies) and the WBF mechanism.

54 ENVIRONMENTAL SCIENCES↗