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Acoustic Insights into Flow Condensation Mechanisms

Two-phase thermal management systems, with both boiling and condensation processes, offer great potential and heat transfer coefficients that are orders of magnitude higher than traditional single-phase systems. However, two-phase flows can suffer from a wide range of interfacial instabilities leading to significant thermal performance degradation. In this study, we aim to detect regime transitions and characterize dominating physical mechanisms of flow condensation, such as turbulent diffusion in annular liquid film and interfacial waves, using an integrated system of acoustic, modal, and optical sensing techniques and thermofluidic characterizations. A wideband acoustic emissions sensor and high-sensitivity accelerometer are utilized to capture acoustic and vibrational signatures that signal the onset of liquid film formation and interfacial waves during flow pattern transitions. Compared to optical imaging, wideband acoustic emission sensing allows for higher sampling rates to capture high-frequency interface oscillations critical to the flow regime transitions and works well even for condensation in opaque tubes. Acoustic features (e.g., amplitude, frequency, energy, duration) are correlated with thermofluidic processes (e.g., capillary flows, turbulent flows, boiling, condensation). By relating thermal performance metrics with these dynamic signatures in acoustic and modal regimes, we explore the ability to probe and monitor critical flow regime transitions and transport efficiency in flow condensation.

Acoustic Modal Regimes↗
DOE OSTI2016

Modeling the Effect of Evaporative Flux and Colloidal Aggregation on Crud Deposition

During the last few years lot of research has been conducted to investigate and predict the Crud deposition in PWRs. One of the common findings of various experimental and computational studies is that thickness or amount of crud deposits is directly related to evaporative flux maps. Evaporation driven deposition profile on the surfaces takes different forms, i.e. from ring to disk shapes during initial stages and in the form of porous to impervious continuous layers covering the hot fuel surface at the later stages. The amount and thickness of these deposits although are directly related to evaporative flux, the relationship is much complex and can be dependent upon several other factors. A popular problem relating evaporative flux to particulate deposition has been well studied in the form of drying of sessile colloidal drops. It was proposed that, this phenomenon is due to a geometrical constraint: the free surface, constrained by a pinned contact line squeezes the fluid outwards to compensate for evaporative losses and thereby transporting particles to the contact line. Later on a quantitative relationship between evaporative flux and deposition rate was proposed and validated by the same group, which showed power-law relationship. Deposition studies conducted with controlled concentration of particles with subcooled nucleate boiling also showed a power-law relationship rather than a simpler linear relationship whereas physics of evaporation would tend to concentrate particles at linear rate. In a typical subcooled nucleate boiling system, bubble growth and departure time is of the order 1-2 ms, measured experimentally. Diffusion time constant for dilute spherical metallic colloids such as crud particulates, generally present as particulate in process piping, range from 0.0025-2.5 sec in water for a size range 0.1-1.0 μm. Colloidal behavioral characteristics during the growth of bubbles can be computed with escape time constant at collision, which is dependent on effective Hamaker constant. For minimum effective Hamaker constant of Hematite is -2.5 kT and diffusion time constant τ = 0.0025 sec, escape time constant is computed as Kramer rule, τexp[A/kT] magnitude is 0.03 sec or 30 ms. This clearly indicates that evaporation will cause particles to come together and they cannot escape at a fast enough rate which would lead them to form agglomerates. Therefore both effects of evaporative flux in conjunction with the agglomeration kinetics must be considered for modeling the crud deposition if the evaporative flux is known. In this paper, we propose a phenomenological model of colloidal transport and aggregation with evaporative flux. The dynamic of particles interactions while drying of sessile colloidal drops is developed by coupling general transport equation with Smoluchowshki Coagulation equation. Crud deposition on the nuclear fuel has been a serious problem with severe consequences in nuclear power plants. In several studies it has been consistently reported that crud deposition is directly related to evaporative flux on the nuclear fuel surfaces. However, it has not been established how to quantify the deposition rates of crud type particulates if the evaporative flux is known. This complex multiphysics problem is similar to coffee-ring effect, where the governing physics is understood more clearly. In this work, a simplified geometry is used to model the effects of evaporative flux acting at a boundary on the colloidal concentration. The effect of this condition on change in concentration is shown numerically. Further, agglomeration is suspected to play a significant role in high evaporative flux such as bubble nucleation. The coagulation kinetics is modeled using uniform particle distribution and the effective total concentration of colloids including original particles and agglomerates is studied. Once this model is validated with a simple separate effect experiments, it can be integrated to large scale PWR models of evaluating evaporative flux and chemistry models developed by Electrical Power Research Institute (EPRI). (authors)

42 ENGINEERING↗
DOE OSTI2020

Calculating Potential Radiological Emissions for Waste Management Activities at INL - 20068

At Idaho National Laboratory (INL), work involving radionuclides is evaluated for potential emissions from a project in order to comply with the National Emission Standards for Hazardous Air Pollutants (NESHAP) regulations, 40 CFR 61 Subpart H. Emission calculations are documented in an Air Permitting Applicability Determination (APAD) to analyze unmitigated and mitigated emissions and determine if an Application to Construct (ATC) or continuous monitoring is required. To calculate the unmitigated and mitigated emissions, a spreadsheet was developed to provide ease in determining potential emissions by providing the maximum operating temperature and the material being used. The spreadsheet aids in determining the potential emissions for research projects and waste management activities at Materials and Fuels Complex (MFC) and other locations across the INL site. Furthermore, it can also be used for periodic confirmatory measurements (PCM) to justify low emissions. Elements that factor into the unmitigated and mitigated calculations include the amount of each radionuclide used (in curies or grams), specific activity (if amount is given in grams), the temperature the material is heated to in Celsius, the dose conversion factor which is derived from Clean Air Act Assessment Package - 1988 (CAP-88) modeling, and the number of HEPA filters used for mitigated measures. The main drivers for calculating the unmitigated emissions for a project are the amount used per radionuclide, the maximum operating temperature, and the location of the work. The maximum operating temperature determines the airborne release factor which is dependent on the physical state of the radionuclide. Prior to October 2017, if the radionuclide was heated to greater than 100 deg. C, the radionuclide was assumed to be a gas, which has the highest airborne release factor. This assumption would be overly conservative for radionuclides with high melting and boiling points, which provided a challenge to demonstrate low emissions. In October 2017, the Environmental Protection Agency (EPA) approved an alternative method for INL. This method allows the airborne release factor to be determined by using the melting point and 90% of the boiling point of the radionuclide. This methodology was included in the spreadsheet to allow unmitigated emission calculations for APADs to be completed more efficiently and effectively. Results show a reduction in time completing air emission calculations as well as lower total emissions across all facilities at INL. MFC annual emissions were reduced by 62% from the previous year and Research and Education Campus (REC) facilities were reduced by 38% due to implementation of the approved alternative method. Time spent on APADs, PCMs, and documentation for the annual NESHAP report was also reduced significantly. The spreadsheet provided in Table I provides the potential emission calculations for the 'Advanced Retrieval and Disposition Techniques for Remote Handled Mixed Low Level Waste (RH MLLW) at the Radioactive Scrap and Waste Facility (RSWF)' project. Calculations show the Potential Effective Dose Equivalent (PEDE) at RSWF to be 7.27 E-04 mrem/yr (7.27 E-09 Sv/yr) which is well below the 0.1 mrem/yr threshold. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Frequency spectrum analysis code for nuclear noise based on improved wavelet algorithm - 337

The core of the narrow flow channel generally faced the problem of local bubble boiling with the temperature rise of the nuclear fuel element, it is necessary and meaningful to answer and deal with the problem on the technical level. Reactor noise analysis begins with the study of the physical characteristics of the core, after nearly 30 years of research and development it has become a powerful tool in the auxiliary monitoring of the power reactor operating. By using this noise frequency spectrum analysis technology, the reactor dynamic parameter such as prompt neutron decay constant can be measured. Also, through such system, the frequency characteristics of reactor can be real-time monitored, which is helpful for safety operation and fault diagnosis. Spectrum analysis technology in the Fourier analysis era is now barely available, the reason is that the local spectral characteristics of this technology are not obvious, but this defect can be greatly improved by wavelet analysis technique, however, the traditional wavelet analysis will introduce the problem of spectral confusion. To solve the problem, based on the improved wavelet algorithm, frequency spectrum analysis code for nuclear noise is developed,from the perspective of fine spectral analysis, the local boiling accident of the coolant can be prejudged and avoid. Based on the analysis and test of experimental data,The results show that the calculation ability of the code is in accordance with the expected, it can be applied in the operation of research reactor. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

Evaluation for Effect of TRACE Spacer Grid Model on RBHT Reflood Tests

Usually, the spacer grid decreases the flow area and then enhances the convective heat transfer due to the flow acceleration and the turbulence increases. Their phenomena is shown in both egg-crate style spacer grids and mixing vane grids. Also, the mixing vane swirls the flow and enhances the convective heat transfer. In this study, the effect of spacer grid model of TRACE was performed on RBHT (Rod Bundle Heat Transfer) reflood tests. The RBHT tests were designed to conduct several separate-effects tests such as single phase steam cooling, low flow boiling and dispersed flow film boiling heat transfer, which is very important during a large break loss of coolant accident (LOCA). This facility has a heated length of 3.66 m (12.0 ft), which is typical of a pressurized water reactor (PWR) fuel assembly. The test section consists of a 7 x 7 rod bundle with 45 heated electrical rods, and seven mixing vane grids. The electrical rods have a diameter of 9.5 mm and are arranged with a 12.6 mm pitch with 45 heater rods and four unheated rods. Tests 1096, 1108, 1170, 1196, 1285 and 1383, which are in the TRACE assessment manual , were selected to evaluate the effect of the spacer grid model of TRACE. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

Effects of Coolant Void Condition on Melt Fragmentation using Simulants in Initial Phase of Metal-fueled SFR Severe Accident

Metal fuel has inherent safety characteristics, especially in severe accident conditions. However, the metal-fueled SFR severe accident scenarios need to be categorized since overall severe accident mitigation strategies have not been prepared. In addition, these mitigation strategies should be classified in specific phases. In an initial phase of metal-fueled SFR severe accident scenarios, fuel melting, and cladding failures would occur. After the occurrence of the cladding breach, the molten metal fuel would be ejected into a coolant channel due to fission gas in fuel cavity or rapid evaporation of sodium bond. This is called Ex-pin phenomena. There are few studies considering the Ex-pin phenomena of metal fuel. Related representative studies are transient reactor test facility (TREAT) M series tests. The TREAT M series tests provided fundamental metal fuel performance in transient condition. They informed partial experimental data such as the amount of melt ejected into coolant channel after the cladding failure. However, these experimental data did not examine the melt behavior during the Ex-pin phenomena. In metal-fueled SFR, it is a known fact that the negative reactivity feedback occurs in the initial phase of severe accident. In an unprotected loss-of-flow (ULOF) accident, the void-reactivity feedback may be positive depending on where in the reactor core the sodium voiding occurs. However, molten metal fuel would be better dispersed upward compared to those of an oxide fuel and significant negative reactivity feedback could be induced through such behaviors. Thus, a key safety strategy to mitigate the accident progression at the initial phase of severe accident is to discharge melt upwards out of the core. In this paper, the upward discharge of melt is defined as melt levitation. Such melt levitation could ensure early termination of severe accident. There could be different melting behaviors inside the pin depending on reactor types or the type of fuel. In case of pressurized water reactor (PWR) oxide fuel-water system, the rapid power excursion would initiate melting of fuel at the surface of the pellets. In this paper, the ULOF accident for the metal-fueled SFR is considered as an accident scenario. To induce the melt levitation, the driving force should be clarified. Heo et al. observed a built-up vapor pressure was suggested as one of the driving forces for the upward dispersion of the molten materials. The following factors also have the potential to induce the melt levitation; the pressure induced by fission gas in the cavity or rapid boiling of sodium bond, natural circulation flow of the sodium, the sodium vapor flow generated by the difference between inlet and outlet plenum in the reactor core, the built-up vapor pressure due to the fuel-coolant interaction etc. These factors are balanced each other. They should be examined through the Ex-pin experiments. Before conducting a parametric study for each factor, the general behavior of the molten metal fuel should be investigated in the coolant channel. Since rapid sodium coolant boiling could occur in the initial phase of severe accident scenarios, the molten fuel would be ejected and fragmented in voided channel. Unlike previous studies concerning an un-voided channel, differences in melt behavior in the voided channel are expected. In present study, molten material behavior was evaluated to reveal their characteristics in voided channel. The Ex-pin experiments were performed in both un-voided and voided channel, thus such behavior differences were explicitly observed. In the lab-scale experiments, the un-voided and voided channel were reflected by coolant-filled and air-filled channel, respectively. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

A non-linear k-{epsilon} turbulent model sensitivity analysis for flow across a PWR spacer grid with mixing vanes

In this work we studied the sensitivity of different computational fluid dynamics (CFD) numerical solutions on turbulence model, domain discretization mesh type, and inlet boundary conditions. The case under examination is a turbulent one-phase flow (water) through a scaled nuclear pressurized water reactor (PWR) fuel assembly. The main feature of this geometrical configuration is the presence of a spacer grid with mixing vanes. The design of a spacer grid with mixing vanes plays a key role for the core heat transfer efficiency, increasing the coolant heat transfer coefficient. The main reason for this is the introduction of the top mixing vanes, which consist of an ordered repetitive succession of wings that generate secondary swirling flows. The increase of heat transfer efficiency also increases the critical heat flux (CHF), making it possible to increase the design and operational limits, far from boiling crises (departure of nucleate boiling in case of a PWR). The main focus of this work was to analyze the simulation capabilities of Reynolds-averaged Navier-Stokes (RANS) models (a cubic non-linear k-epsilon model formulation) for this complex flow geometry. The CFD code used was CD-Adapco STAR-CCM+.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Comsol multiphysics simulation of the 1958 Y-12 criticality accident - 14654

This paper presents the simulation of the 1958 Y-12 criticality excursion using the commercial multiphysics code COMSOL Multiphysics. ICNC 2011 reported the initial effort to simulate the Y-12 accident power history using a fully coupled neutronic and computational fluid dynamic (CFD) approach with the Imperial College London FETCH code. That simulation included the initial spike and a subsequent power history 30 seconds afterwards. A time-dependent lumped parameter excursion model was later developed at Imperial in November 2014 and taken to 20 min. The COMSOL simulation is viewed as a hybrid treatment of these efforts. The use of COMSOL as a platform for criticality excursion simulation had been previously demonstrated with SILENE step reactivity insertion benchmarks. The Y-12 accident represented a unique time dependent reactivity insertion mechanism by dilution of the fissile concentration over time that facilitated the excursion termination. The COMSOL model includes a moving mesh vertical boundary, compartment radiolytic gas model, coupled turbulent fluid flow and conjugate heat transfer. The results are compared with both FETCH and lumped parameter simulations. The COMSOL power history results are in agreement with the reported and reconstructed initial spike fissions, power and total fissions over time. The simulated power trace shows explicit subsequent spikes approximately 10-20 seconds apart from the initial spike, over the first three minutes of the excursion. This result qualitatively confirms the radiation dose rate trace from a far field monitor located well beyond the affected facility. Additionally, the COMSOL model shows the onset of boiling after 3 minutes, as postulated in the literature. The combination of boiling and fissile solution dilution contributed to the shutdown mechanism. (authors)

42 ENGINEERING↗
DOE OSTI2017

Extreme Two‐Phase Cooling from Laser‐Etched Diamond and Conformal, Template‐Fabricated Microporous Copper

Abstract This paper reports the first integration of laser‐etched polycrystalline diamond microchannels with template‐fabricated microporous copper for extreme convective boiling in a composite heat sink for power electronics and energy conversion. Diamond offers the highest thermal conductivity near room temperature, and enables aggressive heat spreading along triangular channel walls with 1:1 aspect ratio. Conformally coated porous copper with thickness 25 µm and 5 µm pore size optimizes fluid and heat transport for convective boiling within the diamond channels. Data reported here include 1280 W cm −2 of heat removal from 0.7 cm 2 surface area with temperature rise beyond fluid saturation less than 21 K, corresponding to 6.3 × 10 5 W m −2 K −1 . This heat sink has the potential to dissipate much larger localized heat loads with small temperature nonuniformity (5 kW cm −2 over 200 µm × 200 µm with <3 K temperature difference). A microfluidic manifold assures uniform distribution of liquid over the heat sink surface with negligible pumping power requirements (e.g., <1.4 × 10 −4 of the thermal power dissipated). This breakthrough integration of functional materials and the resulting experimental data set a very high bar for microfluidic heat removal.

Palko, James W.↗
DOE OSTI2018

Process Intensification of Distillation using a Microwick Technology to Demonstrate Separation of Propane and Propylene

Process intensification (PI) of distillation using a microchannel distillation (MCD) device successfully reduced the height of a theoretical plate (HETP) in separating propane and propylene to 1 cm, representing 10 theoretical stages. Mass transfer is enhanced by using thin wicking structures that are 0.17 mm thick in counter-flow with vapor. Liquid is segregated in the wicks by applying a siphon, which also enables the device to operate horizontally. A scalable device containing 11 wicks was operated cryogenically in total reflux. The HETP varied between 1.0 and 3.7 cm, representing a dramatic reduction over commercial structured packings and comparable to other PI approaches. Significant improvements are expected with further development. Potential application for intensified distillation processes include distributed manufacturing and difficult separations involving close boiling compounds and meeting high purity specifications. The ultimate application is isotopic enrichment, where the number of stages required is typically multiple thousands.

Distillation, Process Intensification, Microchanne↗
DOE OSTI2023

Separation, Recovery and Upgrading of 2,3-Butanediol from Fermentation Broth

2,3-Butanediol (BDO) is a bio-derived building block available from biomass through biochemical methods in high titers (>120 g L-1) making it an attractive target for production and further upgrading to chemical products and fuels such as sustainable aviation fuel. A key challenge to enable the adoption of BDO as a precursor is the effective separation and isolation of this molecule from the fermentation broth. 2,3-Butanediol has a boiling point higher than that of water (177 degrees C), and as a consequence, separation via distillation methods is an energy-intensive and therefore costly approach. We have improved the BDO separation through conversion to a 1,3-dioxolane directly in fermentation broth via reaction with bio-derived aldehydes catalyzed by a solid acid catalyst. The resulting dioxolane phase separates from the fermentation broth, allowing for easy decantation and isolation in >90% isolated yield. Isolated dioxolane can be used directly as a compression iginition fuel, trans-acetalized to recover high-purity BDO or used directly in a catalytic process as a BDO synthon to produce methyl ethyl ketone with aldehyde recovery in near quantitative yield.

aviation fuel↗
DOE OSTI2018

Isolation and characterization of cellulosic fibers from kenaf bast using steam explosion and Fenton oxidation treatment

Degumming is the dominant method to isolate cellulosic fibers in the textile industry. High content of lignin is the principle obstacle in bast-fibers degumming. In this study, in order to remove lignin efficiently, the treatment using steam explosion coupled with Fenton oxidation was conducted on kenaf bast. The influence and mechanism of the combined treatment of steam explosion and Fenton oxidation were studied. Fiber microstructure, composition proportion and distribution, cellulose Segal crystallinity and polymerization as well as residual lignin structure were analyzed. The results showed that the pretreatment of steam explosion could sufficiently extract most of the hemicellulose from kenaf bast. Also, the Fenton oxidation followed by alkaline boiling could effectively remove the lignin from the fiber, especially from the fiber surface. The refined dry fibers produced only remained 8.82% of hemicellulose and 9.36% of lignin. And the whole treatment process didn’t change the cellulose crystalline structure but could gradually degrade hemicellulose, lignin and other amorphous gummy matter as well as disordered areas in cellulose, leading to the increase of fiber Segal crystallinity from 62.02 to 70.12%. Part of cellulose was damaged with the increase of degumming intensity, resulting in the decrease of the polymerization degree of cellulose. Meanwhile, the structure of residual lignin changed during the degumming stages of steam explosion, Fenton oxidation and alkaline boiling. In conclusion, all the results revealed that the treatment of combined steam explosion and Fenton oxidation is significantly effectual for isolating bast-fibers.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Newton trust-region methods with primary variable switching for simulating high temperature multiphase porous media flow

Coupling multiphase flow with energy transport due to high temperature heat sources introduces significant new challenges since boiling and condensation processes can lead to dry-out conditions with subsequent re-wetting. The transition between two-phase and single-phase behavior can require changes to the primary dependent variables adding discontinuities as well as extending constitutive nonlinear relations to extreme physical conditions. Practical simulations of large-scale engineered domains lead to Jacobian systems with a very large number of unknowns that must be solved efficiently using iterative methods in parallel on high-performance computers. Performance assessment of potential nuclear repositories, carbon sequestration sites and geothermal reservoirs can require numerous Monte-Carlo simulations to explore uncertainty in material properties, boundary conditions, and failure scenarios. Due to the numerical challenges, standard NR iteration may not converge over the range of required simulations and require more sophisticated optimization method like trust-region. In this study, we use the open-source simulator PFLOTRAN for the important practical problem of the safety assessment of future nuclear waste repositories in the U.S. DOE geologic disposal safety assessment Framework. The simulator applies the PETSc parallel framework and a backward Euler, finite volume discretization. We demonstrate failure of the conventional NR method and the success of trust-region modifications to Newton’s method for a series of test problems of increasing complexity. Trust-region methods essentially modify the Newton step size and direction under some circumstances where the standard NR iteration can cause the solution to diverge or oscillate. Furthermore, we show how the Newton Trust-Region method can be adapted for Primary Variable Switching (PVS) when the multiphase state changes due to boiling or condensation. The simulations with high-temperature heat sources which led to extreme nonlinear processes with many state changes in the domain did not converge with NR, but they do complete successfully with the trust-region methods modified for PVS. This implementation effectively decreased weeks of simulation time needing manual adjustments to complete a simulation down to a day. Finally, we show the strong scalability of the methods on a single node and multiple nodes in an HPC cluster.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Wettability and CHF limits of Accident-Tolerant nuclear fuel cladding materials in light water reactor conditions

Here, we present the results of experimental investigations aimed at evaluating the thermal–hydraulic performance of chromium-coated zircaloy, i.e., one of the most promising accident tolerant fuel (ATF) cladding material for light water nuclear reactors. Precisely, we investigate the wettability and critical heat flux (CHF) limits of chromium-coated and conventional zircaloy surfaces in prototypical reactor conditions. For both surface types, we measure the contact angle in a vapor-saturated atmosphere from ambient pressure to the operating pressure of pressurized water reactors (PWRs), i.e., ~15 MPa. We measure the ambient-pressure steady-state flow boiling CHF with a spatially uniform heat flux. We measure the high-pressure steady-state flow boiling CHF with a cosine shape heat flux (up to 20 MPa) and with a uniform heat flux (up to 15 MPa), also exploring the effect of CRUD deposits on the chromium-coated surface. Our results reveal that the chromium surface and the bare zircaloy surface have similar wettability and both become super-hydrophilic in PWR conditions, and that there is practically no difference in the steady-state CHF limits, both at low-pressure and high-pressure conditions, also when the chromium-coated surface is covered by a CRUD deposit. However, while the chromium-coating does not improve the CHF compared to the bare zircaloy surface, it improves the post-CHF behavior. The chromium coating prevents the reaction between zircaloy and steam, which results in the formation of a brittle zirconium oxide through the surface of the cladding. We also measure the transient CHF under exponentially escalating heat flux inputs of a nano-smooth and a rough surface mimicking a chromium-coated zircaloy cladding. Interestingly, the results of the transient heat flux tests suggest that the CHF limit for very short periods (i.e., fast transients) is independent of the surface finish, being the same for a rough chromium surface or a nano-smooth surface.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Dual aggregation steering in bulk-heterojunction via solvent engineering toward efficient and stable binary organic solar cells

In high-performance organic solar cells (OSCs), efficient charge transport hinges on a well-optimized morphology of the photoactive layer, which depends critically on controlled aggregation and favorable interactions between donor and acceptor materials. In this work, we introduce a cascade solvent system comprising high-boiling-point ethylbenzene (EB) and low-boiling-point chloroform (CF) to finely tune the aggregation behavior of the D18 donor and L8-BO acceptor. The incorporation of EB not only promotes the H-aggregation of D18 and the J-aggregation of L8-BO but also facilitates the formation of ideal nanoscale phase separation, thereby suppressing bimolecular recombination. As a result, devices processed with the EB/CF solvent blend achieve a best power conversion efficiency (PCE) of 19.6 % and enhanced operational stability, outperforming those fabricated with pure CF (17.1 %). In conclusion, this study offers a reliable and effective strategy for optimizing donor and acceptor aggregation, providing a viable pathway toward higher-performance OSCs.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Cold-cap formation from a slurry feed during nuclear waste vitrification

The time-temperature history of waste slurry feed during melting strongly affects various kinetic processes, such as reaction or dissolution rates, and, consequently, the melting rate. To analyze the time-temperature history of the feed in a cold-cap during nuclear waste vitrification, this work focuses on understanding how the main coldcap body forms, how the aqueous feed slurry interacts with the cold-cap, and estimating the cold-cap heat conductivity. To simulate the conditions during cold-cap formation, samples were prepared by rapid water evaporation from slurry feed. After water evaporated from the sample, a fresh slurry with tracer was poured onto the dry sample. X-ray fluorescence was then used to investigate the degree of penetration and/or mixing between the incoming slurry and the original sample. We show that the slurry does not interact or mix with the previously dry cold-cap crust, but that water-soluble components concentrate at the bottom of the boiling pools, where most of the water evaporates. Further, using the rate of water evaporation, the heat conductivity of the cold-cap was calculated from the measured temperature profile. The resulting conductivity is significantly higher than the values obtained in previous studies. We discuss the implications of the results for the cold-cap formation in the melter and for the development of the cold-cap mathematical model.

Hujova, Miroslava↗
DOE OSTI2022

Production and Catalytic Upgrading of 2,3-Butanediol Fermentation Broth into Sustainable Aviation Fuel Blendstock and Fuel Properties Measurement

With the increasing demand for sustainable supplies of aviation fuel and need to address climate change, new conversion technologies are needed to efficiently process biomass, produce high quality jet fuel blendstock, and meet carbon emission targets. This study demonstrates the synthesis, conditioning, and catalytic upgrading of 2,3-butanediol (BDO) fermentation broth into a jet fuel blendstock candidate. A high-titer 2,3-BDO fermentation broth (i.e., ~90 g/L) was produced at a 100-L scale and pretreated via nanofiltration to decrease the impurities level in the broth from 4.6 to 0.6 wt%. A novel process for catalytic upgrading of aqueous 2,3-BDO into a jet fuel blendstock candidate was developed, and each step was efficiently demonstrated. The catalytic steps include 1) 2,3-BDO dehydration into methyl ethyl ketone (MEK) over AlPO4, 2) MEK conversion into olefins over Zn1Zr10Ox, 3) oligomerization of olefins over a zeolite beta, and 4) hydrogenation over platinum/carbon. Both the model feed and real 2,3-BDO fermentation broth were tested for upgrading 2,3-BDO to MEK. With the real feed, a continuous loss of conversion (i.e., >50% loss over ~140 h time-on-stream [TOS]) was partly attributed to reversible deactivation from coking species. However, the conversion remained stable with the model feed, which demonstrates the efficiency of the first step for converting aqueous 2,3-BDO (10 wt% in water). For upgrading MEK to olefins, high selectivity to olefins (i.e., 82.5%) was obtained at high conversion levels (i.e., 93-98%) with stable conditions being achieved for > 70-hours TOS. Oligomerization of light olefins, which was demonstrated for > 270 h TOS, mainly led to the formation of dimers (C8-10) and trimers (C13-14). The oligomerized product was hydrogenated and distilled to recover the jet fraction (35 mass% or 40.9% carbon based yield), which consists mostly of desired isoalkanes (31.7 wt%), n-alkanes (24.5 wt%), and cycloalkanes (29.6 wt%). While some improvement is still needed to meet ASTM D7566 specifications for viscosity and final boiling point temperature, freezing point, density, aromatics content, and sulfur content of the jet blendstock candidate were within acceptable ranges, thus highlighting the potential of this process for production of jet fuel blendstock.

ADVANCED PROPULSION SYSTEMS,BIOMASS FUELS↗