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At least 1,621 records · Page 90

Molecular Dynamics Investigation of Oil Wetting on Synthetic Polymer Substrates

Understanding the interaction of polymer surfaces with nonpolar, low surface tension liquids, or whether a substrate is oleophobic versus oleophilic, is critical for applications ranging from antifingerprint coatings to oil–water separation membranes and oil spill remediation. Despite its technological importance, the molecular mechanisms underpinning polymer–oil wetting are not well characterized. Here, we employ molecular dynamics simulations to investigate the behavior of n-hexadecane in contact with chemically distinct polymer surfaces, spanning eight constitutional unit chemistries as well as amorphous and crystalline morphologies. This permits a critical examination of both thermodynamic and dynamic descriptors of oleophobicity, including oil contact angle, dewetting free energy, interfacial diffusivity, and a proposed “ghost probe energy,” which does not require explicit simulation of oil–polymer interactions. We find that the oil contact angle does not reliably distinguish oleophobic behavior across polymer chemistries, whereas other metrics provide clearer and more consistent differentiation. Analysis of the results reveals that polymer–oil wetting behavior is primarily governed by interfacial van der Waals interactions and modulated by surface flexibility and morphology. Collectively, this work establishes a computational framework for characterizing oil wetting and provides additional insight into what molecular-level factors dictate trends in oleophobicity.

lipids↗

Interaction of Methane with Calcium Ferrite in the Chemical Looping Partial Oxidation Application: Experimental and DFT Study

In this study, experimental studies using mass spectroscopy, thermogravimetric analysis, in situ X-ray diffraction (XRD), and theoretical density functional theory calculations were carried out to investigate the mechanism of methane partial oxidation over a CaFe 2 O 4 oxygen carrier. The XRD analysis revealed the formation of the calcium ferrite phases during methane reduction occurred in the sequence CaFe 2 O 4 →CaFe 3 O 5 + Ca 2 Fe 2 O 5 →FeO + Fe + CaO→Fe + CaO. Each of these phases was modeled using periodic density functional theory to study the activity of these phases for the reactivity with CH 4 , CO, and H 2 along with the adsorbed surface species to help elucidate the effect that phase changes during reduction have on the chemical looping products CO and H 2 . Mass spectroscopic analysis revealed the formation of H 2 O and CO 2 occurred prior to the formation of CO and H 2 , and these products may be due to the removal of lattice oxygen bound in the discrete primary phase, which contributes to a small portion (~16%) of the total transferable oxygen in the solid. The density functional theory (DFT) results suggest that the gaseous CO and H 2 are not thermodynamically favorable to react with the Ca 2 Fe 2 O 5 where the release of CO and H 2 led to an increase in selectivity for these products. The DFT results suggest that some of the adsorbed atomic hydrogen combined to form adsorbed H 2 and then gaseous H 2 on the CaFe 2 O 4 surface, while the carbon deposition and some adsorbed atomic hydrogen react to form the CaFe 3 O 5 and Ca 2 Fe 2 O 5 phases simultaneously. DFT simulations suggest that both the gaseous H 2 and adsorbed atomic H are less thermodynamically favorable to drive the deep reduction of Ca 2 Fe 2 O 5 to CaO and Fe0. The deep reduction of the calcium ferrite therefore favors the generation of syngas products (CO and H 2 ) through mechanisms of methane dehydrogenation and selective oxidation of carbon to CO. The significant difference in mechanisms for partial oxidation of methane to syngas with the CaFe 2 O 4 carrier can be correlated to the differences in the oxide phases present during the reduction process, concentration of oxygen species, and bonding in the lattice structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Effect of Oil Viscosity and Impact of Ionic Liquid Additive on Electrically Induced Pitting in Rolling Contact

Electrically induced bearing damage (EIBD) is a growing concern in electric drivetrains, where electrical discharge currents generate localized pitting that accelerates wear and premature failure. While ionic liquids (ILs) have shown promise as lubricant additives due to their natural physical adsorption, strong capabilities of tribofilm formation, and high molecular tunability, their role in mitigating EIBD is little known. This gap is especially evident because lubricant viscosity and film thickness affect discharge behavior, and additive performance in these regimes has not been well explored. In this study, tribological tests were performed using a ball-on-disk pure rolling-contact system under an applied voltage on polyalphaolefin oils of three viscosities (4, 10, and 150 cSt measured at 100 °C), with and without the addition of a phosphonium-phosphate IL. Surface damage was analyzed using scanning electron microscopy (SEM) and stylus profilometry. Damage quantification was based on pit morphology analysis of SEM images. The results provide new insights into how oil viscosity governs the discharge behavior and how an IL additive could influence the pit formation. While viscosity seems to play a significant role, an IL additive shows potential to reduce EIBD and deserves further study.

electrically induced bearing damage (EIBD)↗

A Surface Se-Substituted LiCo[O 2-δ Se δ ] Cathode with Ultrastable High-Voltage Cycling in Pouch Full-Cells

Cycling LiCoO 2 to above 4.5 V for higher capacity is enticing; however, hybrid O anion- and Co cation-redox (HACR) at high voltages facilitates intrinsic O α - (α < 2) migration, causing oxygen loss, phase collapse, and electrolyte decomposition that severely degrade the battery cyclability. Hereby, commercial LiCoO 2 particles are operando treated with selenium, a well-known anti-aging element to capture oxygen-radicals in the human body, showing an “anti-aging” effect in high-voltage battery cycling and successfully stopping the escape of oxygen from LiCoO 2 even when the cathode is cycled to 4.62 V. Furthermore, ab initio calculation and soft X-ray absorption spectroscopy analysis suggest that during deep charging, the precoated Se will initially substitute some mobile O α - at the charged LiCoO 2 surface, transplanting the pumped charges from O α - and reducing it back to O 2- to stabilize the oxygen lattice in prolonged cycling. As a result, the material retains 80% and 77% of its capacity after 450 and 550 cycles under 100 mA g -1 in 4.57 V pouch full-cells matched with a graphite anode and an ultralean electrolyte (2 g Ah -1 ).

36 MATERIALS SCIENCE↗

Anodic Interfacial Evolution in Extremely Fast Charged Lithium-Ion Batteries

Interfacial reaction mechanisms at the anode/separator interface play a central role in the performance and safety of lithium-ion batteries during fast charging. We report a mechanistic study on the evolution and interactions of the aging mechanisms at the anode/separator interface in lithium cobalt oxide/graphite pouch cells charged with variable charging rates (1–6C) over 10 cycles. In situ electrochemical measurements, including voltage relaxation, Coulombic efficiency, and direct current internal resistance, indicated an incremental lithium loss until the C rates were ≤5C. A substantial capacity fade is observed in the first few cycles of fast charging, but the magnitude of capacity fade progressively diminishes with the number of cycles, indicating a suppression in the lithium deposition mechanism. Post-mortem film thickness, X-ray photoelectron spectroscopy (XPS), and scanning electron microscopy (SEM) analyses were performed to elucidate the evolution of electrolyte decomposition, the solid–electrolyte interface (SEI), lithium plating, and film fracture mechanisms with C rate. XPS measurements confirmed an increasing lithium concentration in an SEI film with an increase in the C rate. SEM images showed a growth of dendritic lithium on the anode surface from 1C to 3C. Precrack formation leading to an interfacial film fracture was observed at higher C rates. Furthermore, a differential analysis of the discharge capacity indicated a possible two-phase delithiation from the anode and reduced cathodic lithiation due to lithium loss at high C rates.

36 MATERIALS SCIENCE↗

Collaborative Research: Understanding air‐sea feedbacks to the MJO through process evaluation of observations and E3SM experiments (Final Technical Report)

This project explored the role of tropical oceans in regulating cloud populations within the Madden-Julian oscillation (MJO)–a large-scale tropical weather disturbance that influences extreme weather events across the globe by affecting the position of the jet stream and patterns of moisture transport. Our project sought to 1) document ocean feedback strength to the MJO in climate models, 2) understand how air-sea interactions affect the intensity, organization, and propagation of MJO convection, 3) utilize existing observations to identify sources of model bias for tropical air-sea interactions, and 4) better understand the effects of slow and fast ocean variability on MJO cloudiness. We found that transfers of heat and moisture across the air-sea interface (i.e., surface fluxes) in most climate models are over-supportive in maintaining MJO convection and under-supportive in propagating MJO convection. This can lead to misrepresentations in the frequency of extreme weather events across the globe through erroneous MJO feedbacks to jet stream position and moisture transport. Furthermore, using observations collected by ocean moorings across the tropical oceans, we showed that most models greatly overestimate surface evaporation in the subtropics, and that this bias is likely one contributor to a pervasive bias among climate models in their ability to simulate the mean state of rainfall over the tropical oceans (i.e., the “double ITCZ bias”). Replacing the default surface flux algorithm in two climate models with a state-of-the-art surface flux algorithm modestly reduced the double ITCZ bias in those models. Our work produced two model diagnostics packages that are now publicly available through DOE and NOAA model diagnostics archives. The first, the Analysis of Scales of Precipitation (ASoP) diagnoses scales of precipitation variability across space and time, with temporal resolution as fine as the model integration timestep. The second, the air-sea flux diagnostic diagnoses model surface fluxes and allows direct comparison of model fluxes to observations without having to recompute fluxes using model output and a state-of-the-art flux algorithm. These diagnostics, which were developed using climate models, can be readily applied to regional and global forecast model output to improve forecasts for the benefit of society.

54 ENVIRONMENTAL SCIENCES↗

Sensitivity Analysis of Particle-In-Cell Modeling Parameters in Settling Bed, Bubbling Fluidized Bed and Circulating Fluidized Bed

The objective of the work presented is to perform a preliminary sensitivity analysis of particle-in-cell (PIC) model parameters when applied to settling bed, bubbling fluidized bed, and circulating fluidized bed simulations. These examples correspond to widely different flow conditions commonly seen in chemical engineering applications. Simulations were performed using the PIC method in the open-source software Multiphase Flow with Interphase eXchanges (MFiX) developed by the National Energy Technology Laboratory (NETL). As part of the non-intrusive uncertainty quantification (UQ) analysis, simulation campaigns were generated using Nodeworks. Sampling locations or settings for PIC model parameters were determined using the Latin Hypercube method. Response surfaces were created using radial basis functions (RBF), and Sobol’ indices were estimated to quantify the influence of model parameters on the quantities of interest (QoI). This study marks a first step towards systematically determining optimal ranges for model parameters used in MFiX-PIC. Based on limited experience, it is expected that these values would depend strongly on flow conditions. Given the complexity of the multiphase flow systems under analysis, a non-intrusive UQ based approach is used to identify the most influential parameters in each case. This prior knowledge will help in proposing an effective design of experiments (DoE) and determine optimal parameters through techniques such as deterministic or Bayesian calibration, which will be pursued in the future.

42 ENGINEERING↗

DNS of Hydrodynamic Instabilities of Laminar H2/O2/N2 Flames at Elevated Pressure

The atypical combustion properties of hydrogen have long provided an interest for hydrogen-enriched combustion, emphasized in recent years by increasingly stringent emission regulations. Significant work has been focused on the small hydrocarbon(C1-C3)/hydrogen blends, but much less is known about the effect of hydrogen on heavier hydrocarbon combustion, of interest for the aviation and automotive industry. In this work, we perform direct numerical simulations (DNS) of spherically expanding laminar n-dodecane/H2 flames in a constant-volume vessel at elevated pressure and a range of hydrogen seeding levels. A low Mach number model is used to represent the gas and flame dynamics allowing for a temporally varying, spatially homogeneous pressure field, while also enabling numerical evolution of the system numerically at time step sizes governed by the advective CFL limit rather than acoustic processes. We use an adaptive mesh refinement (AMR) approach to tackle the large separation of scales associated with high pressure premixed flame surfaces propagating in a laboratory-scale closed domain. We incorporate detailed chemistry and transport models for the reacting flow and focus the analysis on the effects of the pressure rise on the flame propagation characteristics and morphology as the hydrogen content is increased. The presence of fast diffusive H2 and the pressure rise results in dramatic thinning of the flame and the potential onset of hydrodyanmic and theromdiffusive instabilities. We assess the potential role of these instabilities on the ability to accurately measure laminar burning speed experimentally based on the mean flame surface propagation speed.

high pressure↗

Diagnostics: Chapter 8 of the special issue: on the path to tokamak burning plasma operation

This chapter presents the activity conducted by the ITPA topical group (TG) on Diagnostics over about the last 15 years. Following a general introduction of the ITER Diagnostics led by their measurement roles, the document is organized in several subchapters detailing the design support, research and development activity conducted by each of the specialist working groups (WGs) of the TG. Please note that the magnetic diagnostics were supported at the TG without a specific WG. Their status is included in the general introduction. In the following some highlights of the subchapter’s contents are provided. Recent advances in ITER first wall (FW) diagnostics for the measurements of plasma-metallic wall interaction in support of the ITER research plan are reported. An InfraRed imaging Video Bolometer for ITER has been developed and tested on several tokamaks to measure the radiated power loss. A laser-induced breakdown spectroscopy (LIBS) technique which utilizes a pulsed laser beam to ablate locally by forming a crater, will measure local tritium inventory in the FW material. Real-time Residual Gas Analyzers will measure the neutral gas composition in a divertor port and an equatorial port during plasma operation. Due to the full metallic FW environment, the plasma-wall interaction in ITER will face several challenges such as the compromised radiated power and divertor heat flux measurements by reflection. Ray tracing and analysis codes have been developed to eliminate and correct the effects of reflection in the measurements. The characteristics of the reflecting surfaces depending on the roughness and angle of the incidence have been measured by dedicated experiments, and the results were applied to the reflection elimination. For the measurement of the metallic impurity radiation induced by eroded metallic atoms, a vacuum ultraviolet spectrometer has been developed and tested. An extensive thermonuclear diagnostic suite will be required to support the operation of ITER and the planned experimental program for future burning plasma experiments. Due to the harsh environmental conditions, the implementation of diagnostic systems in ITER is a major challenge. These conditions include high levels of neutron and gamma fluxes, neutron heating, particle bombardment. Therefore, the selection and design of diagnostic systems must take into account a number of phenomena previously unseen in diagnostic design. For this reason, the measurement of neutrons and confined or lost fast ions, with particular emphasis on alpha particles, is critical to ITER. The diagnostics associated with these measurements will be important for future plasma-burning experiments at ITER. The high neutron emission and very large plasma size in ITER make neutron diagnostics the main diagnostic method used to measure plasma parameters such as fusion power, fusion power density, ion temperature, energy of fast ions and their spatial distributions in the plasma core. Active spectroscopy techniques are methods where a neutral particle beam is injected into the plasma and information on plasma parameters is extracted from the measurement of line emission resulting from the beam-plasma interaction, either by plasma ions or by beam atoms. Spatial localization is achieved by crossing the beamline and multiple observation lines. The ITER plasma will be a high temperature, moderately dense, fully ionized collisional plasma. The plasma facing surfaces are principally metallic being fashioned from beryllium or tungsten but many other elements, arising from either structural or from operational needs, may enter this plasma. The energy range of the emitted photons range from meV (infra-red) to multi keV (x-rays) and originate from all areas of the plasma volume. The primary role of passive emission diagnostics is to identify what is in the plasma from spectral signatures. Extracting quantitative information from these measurements such as impurity content, ion temperature, rotation, degree of detachment and radiated power depends on calibrated instruments, a physics model of the atomic and molecular processes and plasma transport and an analysis workflow that takes into account environmental effects such as reflections. The particular needs for ITER have prompted a multi-machine, many-year effort to address all these aspects and this chapter reviews the work on diagnostic design, experiments and new analysis techniques. An overview of the laser diagnostics to be implemented on ITER is also provided in this paper. This includes descriptions of the Thomson scattering in the core, edge and divertor regions, polarimetry and interferometry diagnostics used for measuring plasma density and also measurements of helium density in the divertor using Laser Induced Flourescence. Techniques which can allow improvements on current measurements are also addressed in particular expanding poloidal polarimetry measurements to measure field fluctuations and proposed use of dispersion interferometery which has a number of advantages over existing methods. This paper identifies particular areas where further research and testing on existing tokamaks is useful even at this advanced stage to inform the design of diagnostics for ITER. Outstanding areas of concern for the implementation of laser diagnostics, in particular with a view to reliable operation are identified. An overview of the latest developments of microwave diagnostic systems and techniques is given. The primary focus is the contributions for ITER—the next step burning plasma experiment—which is supplemented by describing recent progress of techniques applicable for fusion experiments beyond ITER. The contributions are intentionally kept concise, and are being supplemented by a rich list of references for further studies. Radiation induced effects are receiving continuous and well-deserved attention of the ITER diagnostic community and they are in many cases one of the primary design drivers of the ITER diagnostic systems. The paper summarizes recent progress in this area focusing primarily on the ITER diagnostics but in some cases provides also outlook for the possible solutions for even more demanding radiation environment of fusion reactors beyond ITER. Despite advancements in the area of modeling and simulation of various radiation induced effects, experimental testing in a nuclear environment as close as possible to the target one is still seen as unavoidable for proper qualification of particular diagnostic functional elements. Recent advancement within three diagnostic areas: optical diagnostics, magnetics and bolometers is covered. Encouraging results on qualification of silica glass vacuum window assemblies are presented. In the area of magnetic sensors, progress of irradiation tests performed on ITER in-vessel LTCC inductive sensors is presented with outlook for novel technological approaches to inductive sensors utilizing thick printing and photolithography technologies being highlighted. Summary of advancements in the area of steady state magnetic field sensors based on Hall effect is given. New results of neutron irradiation test of the ITER borosilicate glass inserts for vacuum electrical feedthroughs are summarized finding negligible swelling at target level of neutron fluence. Off-line irradiation tests of fiber optic current sensors for plasma current measurement demonstrated that both for gamma doses up to 5 MGy and a total neutron fluence up to 10 15 cm −2 , radiation induced changes are still compatible with required measurement accuracy on ITER. The ITER bolometers are given as an example how considering radiation effects may influence the diagnostic design. Finally, outlook for future main R&D directions is outlined. All optical and laser-based diagnostics in ITER will be using mirrors to guide plasma radiation toward detectors, cameras and sensors. In the hostile plasma, radiation and particle environment the optical characteristics of diagnostic mirrors will degrade directly affecting the entire performance of involved diagnostic systems. An assessment of factors affecting mirror performance is provided. Among the prime adverse factors are deposition of plasma impurities, sputtering of mirror surface and steam ingress in the vicinity of mirrors. Within the International Tokamak Physics Activity with active support by ITER central team and domestic agencies, the structured research and development (R&D) program on mitigation of risks for diagnostic mirrors is underway. Within this program the mirror material development, the passive mitigation of mirror degradation by using diagnostic ducts and shutters along with an active mirror recovery program comprising the in-situ mirror cleaning and calibration is underway. Recent developments in diagnostic mirror R&D are described in this Chapter along with an example of their implementation of R&D solutions in ITER Infrared Thermography diagnostic. An assessment of still open engineering and physics questions, considerations on mirror risks during an early phase of ITER operation are given along with an overview of diagnostic mirror evolution in the late ITER operation stage toward the demonstration fusion power plant. Several crucial areas of diagnostic R&D outlined in ITER Research Plan are addressed. The basic control groups in a fusion reactor can be broken-down in five categories: (1) plasma position, magnetic configuration, and plasma current control, (2) profile control and confinement optimization, (3) MHD control and suppression, (4) edge dissipation control, radiation and plasma exhaust control and (5) break-down optimization. These categories are coupled via the physics (a control action in one domain will affect the other domains) and via shared actuators (e.g. ECRH for impurity accumulation avoidance, current density distribution control and MHD suppression). Consequently, a supervisory control system should determine the priority of the various control tasks, their couplings, and the interfaces with the safety and interlock system. For the systematic development of the various controllers taking the complexity of the plasma and the control system into account, a model-based approach is required. A short historical overview is given of the developments in systems and control theory and control engineering with special emphasis on those developments that are most relevant for Nuclear Fusion research and operation. An overview is given of the state of the field of fusion plasma control for the control categories. It will be shown how synthetic diagnostics are being developed in ITER and how they are used in diagnostic design and design validation and how they can be in model-based controller synthesis using relatively simple models. In modern control methods, multiple diagnostics are used to constrain relatively simple models. The constrained models provide an estimate for the state. This opens the route to state controllers, such as model predictive control. A major challenge in nuclear fusion research is the coherent combination of data from heterogeneous diagnostics and modeling codes for machine control and safety as well as physics studies. Measured data from different diagnostics often provide information about the same subset of physical parameters. Additionally, information provided by some diagnostics might be needed for the analysis of other diagnostics. A joint analysis of complementary and redundant data allows, e.g. to improve the reliability of parameter estimation, to increase the spatial and temporal resolution of profiles, to obtain synergistic effects, to consider diagnostics interdependencies and to find and resolve data inconsistencies. Physics-based modeling and parameter relationships provide additional information improving the treatment of ill-posed inversion problems. A coherent combination of all kind of available information within a probabilistic framework allows for improved data analysis results. The concept of integrated data analysis (IDA) in the framework of Bayesian probability theory is outlined and contrasted with conventional data analysis. Components of the probabilistic approach are summarized and specific ingredients beneficial for data analysis at fusion devices are discussed.

ITER↗

Total metal, carbon, anion, iron speciation, and sulfide concentrations; Slate River, East River, and Trail Creek surface water and floodplains, Crested Butte, CO; May 2023–August 2023

This data package comprises analytical results and metadata from stream and groundwater samples collected from the Slate River, East River, Trail Creek, and their respective floodplains. This dataset contains five files: (1) a samples file (2023_SFA_Field_samples.csv) that contains site information; (2) a chemical analysis data file (2023_FieldWaterSampleData_IC__ICPOES__ICPMS__TOC__Fe__S_chem_data.csv) that contains sample analysis values; (3) a file-level metadata file (flmd.csv) that lists each file contained in the dataset with associated metadata; (4) a data dictionary file (dd.csv) that contains column/row headers used throughout the files along with definitions, units, and data types; and (5) a methods file (methods.csv) that contains ID, type, description, instrument, and lab information for each method.The samples’ anion concentrations were measured using ion chromatography (IC), total metal concentrations using inductively coupled plasma emission spectrometry (ICP-OES) and inductively coupled plasma mass spectrometry (ICP-MS), non-purgeable organic carbon using total organic carbon (TOC) analysis, dissolved sulfide concentration using methylene blue spectrophotometry, and iron speciation using the ferrozine assay. To support bulk chemical analyses and colloid characterization, samples were collected from multiple depths ranging from the surface to 3.5 meters below ground.Update on 2024-10-18: Updates were made to the 2023_FieldWaterSampleData_IC__ICPOES__ICPMS__TOC__Fe__S_chem_data.csv and dd.csv files to correct units (ppb instead of ppm).

54 ENVIRONMENTAL SCIENCES↗

Degradation in Ni-Rich LiNi 1– x – y Mn x Co y O 2 /Graphite Batteries: Impact of Charge Voltage and Ni Content

Ni-rich LiNi 1– x–y Mn x CoyO 2 (NMC) materials are attractive as cathodes for Li-ion batteries due to their high energy density and low Co content. However, these materials may display poor electrochemical reversibility relating to structural and interfacial instabilities. The influence of Ni content and level of delithiation during charge on degradation mechanisms and relevance to electrochemical cycling behavior are probed for LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622) and LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) cathode materials in a full cell configuration under two upper voltage limits (4.1 and 4.3 V). The combined use of dQ/dV analysis of electrochemical voltage profiles, operando XRD, and postcycling scanning electron microscopy (SEM) measurements indicates that a major contributor to capacity fade is the large anisotropic volume change from an H2 $\leftrightarrows$ H3 phase transition and associated mechanical degradation particularly for NMC811. Notably, transition metal dissolution and deposition on the negative electrode are found to correlate with the structural changes occurring in the cathode under high voltage charge. X-ray photoelectron spectroscopy (XPS) analyses of the cycled cathodes reveal a more organic-rich cathode–electrolyte interphase (CEI) when cycling to 4.3 V with lower relative amounts of LiF. Surface reconstruction is not a significant factor under these cycling conditions as determined by soft X-ray absorption spectroscopy (sXAS) analysis. The results emphasize the opportunity to match the electrochemical test parameters with the specific NMC active material to mitigate degradation and extend cycle life.

36 MATERIALS SCIENCE↗

Control of the Plasma-Material Interface for Long Pulse Optimization in the Experimental Advanced Superconducting Tokamak (EAST) (Final Report)

This project involved a collaborative effort, led by Dr. Rajesh Maingi of Princeton Plasma Physics Laboratory, to understand and control the plasma-material interface to improve long pulse discharge control and performance in the EAST devices. The focus is on long pulse recycling control and optimization, which can be challenging because of their broad range of materials used for plasma-facing components (PFC) and wall conditioning techniques. The purpose of the EAST device is to demonstrate long-pulse, stable, high performance plasma operation, providing a test-bed for key physics and technology issues for next step devices. As part of these tests, EAST has deployed carbon for the lower divertor PFC, tungsten for the upper divertor, and molybdenum for the main wall. In addition wall coatings are deployed for long pulse recycling control: lithium (Li) via several delivery tools, boronization, and recently also siliconization; for example, in 2013, a layer of SiC was deposited on all of the graphite tiles. Oxygen is also present at trace levels, making for a complex mix of materials and plasma-materials interactions (PMI). This mix of materials and the limited durability of wall coatings, coupled to partially optimized cryo-pumping, lead to evolution of the recycling off the PFCs, which restricts the duration of stationary, high performance, long pulse discharges. Comparing the wall conditioning techniques, Li enables the highest energy confinement and lowest recycling for the longest duration, while also suppressing ELMs in certain discharges. More specifically, research activities at the University of Tennessee focused on heat flux profile measurements in EAST, modeling the surface response, including the bonding energetics and chemical interactions between Li with carbon, tungsten, hydrogen and impurities, in addition to post situ experimental characterization and analysis of the divertor plasma facing components in EAST. This final report describes the overall progress within each of these tasks at the University of Tennessee within the project.

36 MATERIALS SCIENCE↗

A Novel Dew Point Meter: Application to the Measurement of the Sulfuric Acid Dew Point for Combustion Flue Gas

Accurate knowledge of acid dew point is essential for industrial and applied combustion. Sulfur in the fuel or raw materials is converted to sulfur dioxide (SO2) during combustion, and a portion of the SO2 is oxidized to sulfur trioxide (SO3). The SO3 will react to form H2SO4 vapor when in the presence of water vapor. Even with just trace levels of H2SO4 vapor in the gas phase (1-10 ppm), the dew point can reach 100°C and higher. To avoid acid condensation and the resulting corrosion on heat recovery equipment, plant engineers must ensure that surface temperatures are above the acid dew point, but this decreases the efficiency of the thermal energy recovery. Thus, there is a trade-off between minimizing equipment corrosion and maximizing thermal energy recovery efficiency, and the acid dew point is a key parameter for this optimization. In this work, we analyze and discuss the theory of the sulfuric acid condensation process and develop a novel dew point meter based on this analysis. The meter consists of a novel optical instrument that is designed to monitor the slightest appearance of condensation on a hydrophobic window surface, and the surface temperature of the window is slowly decreased until condensation is first observed, yielding an accurate measurement of the dew point. The basis of the instrument is that a collimated beam from a diode laser generates scattered light when encountering surface condensate, and a sophisticated array detector is used to sensitively monitor the light scattering. The measurement procedures are established to rapidly find the acid dew point, while minimizing error. Further, we propose a calibration system based on a liquid bubbler, which can generate a stable gas flow with known sulfuric acid dew point, to test the dew point meter. Test results show that the dew point meter can accurately measure the acid dew point over a wide range.

Cheng, Mao↗

Experiments to validate Thermodynamics and Transport models of Strongly Coupled Dusty Plasma Matter (Final Technical Report for DE-SC0023416)

The goal of this two-year grant is to provide access to the PI to dusty plasma experimental facilities at the DOE-funded Collaborative Research Facility Magnetized Plasma Research Laboratory, Auburn University to become a user of that facility, to obtain experimental data to support another ongoing grant DE-SC0021146 (an Early Career Award to the PI that is focused on modeling of dusty plasma thermodynamics and transport processes), to generate experimental data for funding proposals, and to provide exposure to University of Memphis students to advanced experimental techniques. The following technical accomplishments were made: 1. Development of a novel Bidirectional Electrode Control Arms Assembly (BECAA) for producing perfect 2D grain layers for complex plasma experimentation. BECAA uses movable electrode arms to tilt or move the electrode in a RF discharge from outside the chamber, allowing for the manipulation of grain clouds without needing to change the plasma parameters or gas pressure. This work addresses a longstanding gap in the literature for a method to produce clusters of selectable number of grains and that are perfectly two dimensional as opposed to being only quasi-2D. 2. Experimental investigation of the structural properties of finite-N clusters with N=2 to 50. Individual particle behavior in clusters could vary from grain to grain and this study measured systematically produced clusters for two different grain sizes. Analysis (funded by another grant DE-SC0021146) is currently underway to quantify the differences between grains that are found on the surface vs. the interior of clusters, the shell structure, and the decay of correlations in position, velocity, and kinetic energy. 3. An experimental method to measure the structural entropy of clusters was developed by observing the self-induced structural transitions between various possible arrangements. In a series of heating and cooling cycles, the number of times each possible arrangement was attained was experimentally observed and used to compute the probability of existence of that arrangement, and subsequently the configurational entropy of the cluster. Analysis (funded by another grant DE-SC0021146) is currently underway to produce the entropy of clusters as a function of the number of grains and use the same to compute thermodynamic state variables for 2D complex plasma/grain clusters. 4. A preliminary experimental study of multibody collisions between N grains (N=2 – 10) was conducted. The clusters were produced using the BECAA technique and velocities were imparted to the grains using manipulation laser pulses. Analysis (funded by another grant DE-SC0021146) is currently underway to develop a theoretical framework to describe multibody collisions analogous to classical two-body interactions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Near surface defects: Cause of deficit between internal and external open-circuit voltage in solar cells

The presence of interface recombination in a complex multilayered thin-film solar structure causes a disparity between the internal open-circuit voltage (V OC,in ), measured by photoluminescence, and the external open-circuit voltage (V OC,ex ) i.e. an additional V OC deficit. Higher V OC,ex value aim require a comprehensive understanding of connection between V OC deficit and interface recombination. Here, a deep near-surface defect model at the absorber/buffer interface is developed for copper indium di-selenide solar cells grown under Cu excess conditions to explain the disparity between V OC ,in and V OC,ex . The model is based on experimental analysis of admittance spectroscopy and deep-level transient spectroscopy, which show the signature of deep acceptor defect. Further, temperature-dependent current-voltage measurements confirm the presence of near surface defects as the cause of interface recombination. The numerical simulations show strong decrease in the local V OC ,in near the absorber/buffer interface leading to a V OC deficit in the device. This loss mechanism leads to interface recombination without a reduced interface bandgap or Fermi level pinning. Further, these findings demonstrate that the V OC ,in measurements alone can be inconclusive and might conceal the information on interface recombination pathways, establishing the need for complementary techniques like temperature dependent current voltage measurements to identify the cause of interface recombination in the devices.

14 SOLAR ENERGY↗

Studying microbially induced corrosion on glass using ToF-SIMS

Microbially induced corrosion (MIC) is an emerging topic that has huge environmental impacts, such as long-term evaluation of microbial interactions with radioactive waste glass, environmental cleanup and disposal of radioactive material, and weathering effects of microbes. Time-of-flight secondary ion mass spectrometry (ToF-SIMS), a powerful mass spectral imaging technique with high surface sensitivity, mass resolution, and mass accuracy, can be used to study biofilm effects on different substrates. Understanding how to prepare biofilms on MIC susceptible substrates is critical for proper analysis via ToF-SIMS. We present here a step-by-step protocol for preparing bacterial biofilms for ToF-SIMS analysis, comparing three biofilm preparation techniques: no desalination, centrifugal spinning (CS), and water submersion (WS). Comparisons of two desalinating methods, CS and WS, show a decrease in the media peaks up to 99% using CS and 55% using WS, respectively. Proper desalination methods also can increase biological signals by over four times for fatty acids using WS, for example. ToF-SIMS spectral results show chemical compositional changes of the glass exposed in a Paenibacillus polymyxa SCE2 biofilm, indicating its capability to probe microbiologically induced corrosion of solid surfaces. This represents the proper desalination technique to use without significantly altering biofilm structure and substrate for ToF-SIMS analysis. ToF-SIMS spectral results showed chemical compositional changes of the glass exposed by a Paenibacillus bacterial biofilm over 3-month inoculation. Finally, possible MIC products include various phosphate phase molecules not observed in any control samples with the highest percent increases when experimental samples were compared with biofilm control samples.

36 MATERIALS SCIENCE↗

Analysis of Tank 38H (HTF-38-25-36, -32) and Tank 43H (HTF-43-25-33, -35) Samples for Support of the Enrichment Control and Corrosion Control Programs

Savannah River National Laboratory (SRNL) analyzed samples from Tank 38H and Tank 43H to support the Enrichment Control Program (ECP) and Corrosion Control Program (CCP). The results indicate the concentrations of most soluble species in the Tank 38H surface sample are similar to the previous Tank 38H surface sample. The current Tank 38H subsurface sample shows similar Na, free hydroxide, and anions in comparison to the previous subsurface sample. The current Tank 38H subsurface sample appears brown in color. Measurement of the wt.% insoluble solids in the Tank 38H subsurface sample and associated uncertainty analysis indicates that the calculated average wt.% insoluble solids is 5.5 ± 3.6 wt.%. Significant differences in the concentrations of major components between the Tank 38H surface and subsurface samples indicate stratification of solution species between these two locations within the Tank 38H. The current Tank 43H surface sample is ~ 10% diluted versus the previous Tank 43H surface sample and the Tank 43H subsurface sample is similar in composition to the previous Tank 43H subsurface sample. Information provided by SRMC on tank additions since the last ECP sampling indicates that a total of about 4,062 gallons of water was added to Tank 43H. This addition could account for the observed relatively small dilution of ~ 10% in the Tank 43H surface sample. Similar solution compositions measured in the current Tank 43H surface and subsurface samples indicate a minimal stratification within the tank.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Surface Cloud Grid Version 2 (SFCCLDGRID2) Value-Added Product: Description of Update"

This document describes the algorithm used for the Surface Cloud Grid Value-Added Product (VAP). This VAP uses as input the 15-min. output from the Shortwave (SW) Flux Analysis VAP (see Long 2001; Long and Ackerman 2000; Long et al. 1999) from the Atmospheric Radiation Measurement (ARM) Climate Reseach Facility (ACRF) Southern Great Plains (SGP) Central Facility and extended facilities. This network of 21 sites is unevenly spaced over northern Oklahoma into southern Kansas, covering an area from 95.5° to 99.5° west longitude and 34.5° to 38.5° north latitude. For research applications such as single-column modeling, an estimate of the cloud and cloud effects distribution over this entire domain is desirable. The Surface Cloud Grid VAP applies a multi-pass weighted sum analytic approximation technique (Caracena 1987), which uses Gaussian weighting and an imposed scale length, to interpolate to a 0.25° by 0.25° lat/long grid over the SGP domain. The output, like the input, includes solar elevation angles of 10° or greater.

97 MATHEMATICS AND COMPUTING↗