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DOE OSTI2025

Thermodynamic modeling of aqueous acetic acid, butyric acid, and lactic acid solutions

Based on the activity coefficient – fugacity coefficient approach, a rigorous thermodynamic modeling study is presented for accurate correlation of vapor-liquid equilibrium data of aqueous solutions of acetic acid (293 to 391 K), butyric acid (325 to 436 K), lactic acid (378 to 409 K), and acetic acid + butyric acid binary mixture (358 to 421 K). In addition, the pH data of the three aqueous, single carboxylic acid solutions were measured at 298 to 328 K and successfully correlated. Given that these aqueous carboxylic acid solutions exhibit various degrees of association behavior in both vapor and liquid phases, the thermodynamic models considered for this study include the Redlich-Kwong equation of state (RK-EoS) and the Hayden-O’Connell equation of state (HOC-EoS) for the vapor phase fugacity coefficients and the electrolyte non-random two-liquid model (eNRTL) and the association electrolyte non-random two-liquid model (AeNRTL) for the liquid phase activity coefficients. The combination of the HOC-EoS for the vapor phase and the AeNRTL model for the liquid phase is found to provide the best correlation results, consistent with the fact that the HOC-EoS and the AeNRTL model explicitly account for association behaviors in the vapor phase and the liquid phase, respectively.

09 BIOMASS FUELS↗

DOE OSTI2024

High Performance Heat Pipe Power Transient Testing at SPHERE Facility

Microreactors are being researched, designed, and built at Idaho National Laboratory (INL). Microreactors are small reactors defined at less than 20MW of power. These reactor concepts are also being looked at throughout industry for various applications. An important aspect of these reactor designs is economic feasibility i.e. lower overnight capital cost. The driving factors for implementing microreactors are quick setup and takedown, minimal operators, and the ability to manufacture them readily and to fit in mid-sized containers for transport. A specific area of research to aid in successful integration of these factors within the designs is passive heat removal of the core’s thermal power. Interest in heat pipes to achieve this passive heat removal has been shown across multiple industry partners. Because of this interest, INL has developed a test facility to facilitate experimental tests for sodium filled heat pipes. INL has developed the Single Primary Heat Extraction and Removal Emulator (SPHERE) facility to run experiments on high performance, sodium filled heat pipes. As mentioned above, heat pipes are passive heat transfer devices. Radially, heat pipes are broken up into an outer wall, a small annular gap, a wick structure, and a centerline gap. They function by utilizing latent heat transfer. Heat pipes are traditionally separated into three regions, an evaporator (heat input), an adiabatic region, and finally a condenser region (heat removal). As heat is being applied to the evaporator, the working fluid undergoes a phase change to a vapor. This phase change causes a differential pressure across the axial length of the pipe driving flow down the center gap of the heat pipe. The vapor flows down past the adiabatic region to the condenser where the heat is removed. This heat removal forces the working fluid to phase change back to a liquid. The wick structure is then utilized to drive the flow back towards the evaporator by capillary forces. This backflow is aided by the annular gap. Because this heat transfer mechanism functions with latent heat transfer, the heat pipe is close to isothermal down the axial length. Heat pipes can operate under a wide range of working fluids. Considerations for these working fluids are primarily driven by operating temperatures amongst other important factors based around overall performance. Sodium filled heat pipes operate from 450°C up to 900°C. This temperature range works well for the current microreactor designs. In conjunction with this experimental capability, INL has developed a modeling software to simulate heat pipe physics within reactor cores. This modeling software is called Sockeye and functions under the established INL Multiphysics Object Oriented Simulation Environment (MOOSE). SPHERE also supports Sockeye development by providing the modeling team with experimental data on an array of setups and operating parameters to support validation efforts. A power transient experiment was performed utilizing the SPHERE facility to continue to aid with Sockeye development. The testing followed a proposed test plan to ramp up and down the temperature of the heat pipe. Sockeye models steady state heat pipe operation with high accuracy, the data provided by the power transient testing aims to assist with the validation efforts and further enhance transient modeling capability of the tool [2].

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Synthesis of multicomponent oxygen evolution reaction coatings via block copolymer templating with vapor- and solution-phase precursors

Porous mixed transition metal oxide heterostructures are promising electrocatalysts due to their high surface area. However, achieving conformal multicomponent oxide coatings with controlled nanoscale architectures remains challenging. Here, we report a synthesis strategy that integrates solution-based swelling infiltration (SBI) with gas-phase sequential infiltration synthesis (SIS) in a block copolymer template to fabricate porous, high-surface-area, conformal mixed-oxide electrocatalytic coatings. In this approach, a PS75-P4VP25 block copolymer (BCP) film is first infiltrated with transition metal acetylacetonate precursors via SBI, followed by exposure to gas phase precursors of ZnO via SIS process. Thermal annealing of the infiltrated BCP films converts them into all-inorganic Fe–ZnO, Fe–Co–ZnO, and Fe–Ni–ZnO coatings. Electrochemical testing on 70 nm thick conformal coatings demonstrates promising oxygen evolution reaction (OER) activity in alkaline media, with mass-specific current densities up to 1.0 × 10 5 mA/g at an overpotential of 330 mV (vs. RHE) at ultralow loading (~0.005 g/cm 2 ). Among the compositions, Fe–Co–ZnO and amorphous Fe–Ni–ZnO show the best OER performance, delivering current densities of 2.00 and 3.04 mA/cm 2 , respectively, compared to 1.52 mA/cm 2 for Fe–ZnO.. This work establishes SBI–SIS as a versatile route for fabricating nm-thin, high-performance multicomponent oxide heterostructures on cost-efficient supports, enabling efficient catalyst utilization in electrochemical energy conversion application.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

IDAES-PSE 2.5.0 Release

AS↗

DOE OSTI2024

IDAES-PSE 2.6.0 Release

The Institute for the Design of Advanced Energy Systems (IDAES) Integrated Platform is a versatile computational environment offering extensive process systems engineering (PSE) capabilities for optimizing the design and operation of complex, interacting technologies and systems. IDAES enables users to efficiently search vast, complex design spaces to discover the lowest cost solutions while supporting the full process modeling lifecycle, from conceptual design to dynamic optimization and control. The extensible, open platform empowers users to create models of novel processes and rapidly develop custom analyses, workflows, and end-user applications. IDAES-PSE 2.6.0 Release Highlights Upcoming Changes IDAES will be switching to the new Pyomo solver interface in the next release. Whilst this will hopefully be a smooth transition for most users, there are a few important changes to be aware of. The new solver interface uses a different version of the IPOPT writer (“ipopt_v2”) and thus any custom configuration options you might have set for IPOPT will not carry over and will need to be reset. By default, the new Pyomo linear presolver will be activated with ipopt_v2. Whilst are working to identify any bugs in the presolver, it is possible that some edge cases will remain. IDAES will begin deploying a new set of scaling tools and APIs over the next few releases that make use of the new solver writers. The old scaling tools and APIs will remain for backward compatibility but will begin to be deprecated. New Models, Tools and Features New Intersphinx extension automatically linking Jupyter notebook examples to project documentation New end-to-end diagnostics example demonstrated on a real problem New complementarity formulation for VLE with cubic equations of state, backward compatibility for old formulation New solver interface with presolve (ipopt_v2) in support of upcoming changes to the initialization and APIs methods, with default set to ipopt to maintain backwards compatibility; this will deprecate once all examples have been updated New forecaster and parameterized bidder methods within grid integration library Updated surrogates API and examples to support Keras 3, with backwards compatibility for older formats such as TensorFlow SavedModel (TFSM) Updated costing base dictionary to include the 2023 cost year index value Updated ProcessBlock to include information on the constructing block class Updated Flowsheet Visualizer to allow visualize() method to return value and functions Bug Fixes Fixed bug in the Modular Property Framework that would cause errors when trying to use phase-based material balances with phase equilibria. Fixed bug in Modular Properties Framework that caused errors when initializing models with non-vapor-liquid phase equilibria. Fixed typos flagged by June update to crate-ci/typos and removed DMF-related exceptions Minor corrections of units of measurement handling in power plant waste/transport costing expressions, control volume material holdup expressions, and BTX property package parameters Fixed throwing >7500 numpy deprecation warnings by replacing scalar value assignment with element extraction and item iteration calls Testing and Robustness Migrated slow tests (>10s) to integration, impacting test coverage but also yielding a nearly 30% decrease in local test runtime Pinned pint to avoid issues with older supported Python versions Pinned codecov versions to avoid tokenless upload behavior with latest version Bumped extensions to version 3.4.2 to allow pointing to non-standard install location Deprecations and Removals Python 3.8 is no longer supported. The supported Python versions are 3.9 through 3.12 The Data Management Framework (DMF) is no longer supported. Importing idaes.core.dmf will cause a deprecation warning to be displayed until the next release The SOFC Keras surrogates have been removed. The current version of the SOFC surrogate model in the examples repository is a PySMO Kriging model.

AS↗

DOE OSTI2024

Large Area Near‐Field Thermophotovoltaics for Low Temperature Applications

Abstract Thermophotovoltaics, devices that convert thermal infrared photons to electricity, offer a key pathway for a variety of critical renewable energy technologies including thermal energy storage, waste heat recovery, and direct solar‐thermal power generation. However, conventional far‐field devices struggle to generate reasonable powers at lower temperatures. Near‐field thermophotovoltaics provide a pathway to substantially higher powers by leveraging photon tunneling effects. Here a large area near‐field thermophotovoltaic device is presented, created with an epitaxial co‐fabrication approach, that consists of a self‐supported 0.28 cm 2 emitter‐cell pair with a 150 nm gap. The device generates 1.22 mW at 460 °C, a 25‐fold increase over the same cell measured in a far‐field configuration. Furthermore, the near‐field device demonstrates short circuit current densities greater than the far‐field photocurrent limit at all the temperatures tested, confirming the role of photon tunneling effects in the performance enhancement. Modeling suggests several practical directions for cell improvements and further increases in power density. These results highlight the promise of near‐field thermophotovoltaics, especially for low temperature applications.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Dynamic condensation model of rolling droplets for high-performance heat transfer

Condensation is a critical process during vapor-liquid phase change in relation to heat transfer. To achieve a high heat transfer coefficient, the classical model for dropwise condensation requires a low contact angle and low contact angle hysteresis, failing to align with experimental observations on a hydrophobic and slippery quasi-liquid surface (QLS). Here, we report a dynamic condensation model that incorporates high-frequency condensate removal by emphasizing the role of timescale during droplet growth and shedding. Our model agrees well with the experimental result that a surface with high contact angle and low contact angle hysteresis promotes condensation, particularly during rolling-propelled condensate removal. Particle image velocimetry reveals that rolling droplets on a hydrophobic QLS exhibit 4-fold higher shedding speeds than the sliding droplets on a hydrophilic QLS, leading to significant heat transfer enhancement. This work deepens our theoretical understanding of condensation heat transfer and provides advanced physics-informed design rationales for water and energy systems.

42 ENGINEERING↗

DOE OSTI2025

Spectra-Orthogonal Optical Anisotropy in Wafer-Scale Molecular Crystal Monolayers

Controlling the spectral and polarization response of two-dimensional (2D) crystals is vital for developing ultrathin platforms for compact optoelectronic devices. However, independently tuning optical anisotropy and spectral response remains challenging in conventional semiconductors due to the intertwined nature of their lattice and electronic structures. Here, we report spectra-orthogonal optical anisotropy─where polarization anisotropy is tuned independently of spectral response─in wafer-scale, one-atom-thick 2D molecular crystal (2DMC) monolayers synthesized on monolayer transition-metal dichalcogenide (TMD) crystals. Utilizing the concomitant spectral consistency and structural tunability of perylene derivatives, we demonstrate tunable optical polarization anisotropy in 2DMCs with similar spectral profiles, as confirmed by room-temperature scanning tunneling microscopy and cross-polarized reflectance microscopy. Additional angle-dependent analysis of the single-crystal and polycrystalline molecular domains reveals an epitaxial relationship between the 2DMC and TMD. In conclusion, our results establish a scalable, molecule-based 2D crystalline platform for unique and tunable functionalities unattainable in covalent 2D solids.

2D materials↗

DOE OSTI2025

Highly dense atomic Fe–Ni dual metal sites for efficient CO 2 to CO electrolyzers at industrial current densities

Carbon-supported, atomically dispersed, nitrogen-coordinated metal sites (e.g., Fe and Ni) are arguably the most promising catalysts for the electrochemical reduction of CO 2 to CO due to their unique catalytic properties and the use of earth-abundant elements. However, conventional single metal sites are constrained by their structural simplicity, causing either too weak or too strong absorption/desorption of multiple critical intermediates (e.g., *COOH and *CO). Current catalysts also suffer from ultra-low loadings (<1.0 wt%) of atomic metal active sites in catalysts, leading to inadequate performance for CO 2 -to-CO conversion. Here, we develop dual Ni/Fe metal site catalysts with significantly increased atomically dispersed metal loadings (up to 4.8 wt%). A gas-phase chemical vapor deposition (CVD) approach to introducing single Ni sites was integrated with Fe 2 O 3 /ZIF-8 precursors, followed by an optimal thermal activation. The optimized CVD-Ni/Fe–N–C catalyst exhibited remarkable electrocatalytic performance for the CO 2 reduction to CO in a continuous membrane-electrode-assembly electrolyzer, achieving a maximum CO faradaic efficiency (FE CO ) of 96% at a current density of 700 mA cm −2 in a near-neutral electrolyte. Furthermore, a desirable but challenging acidic flow-cell electrolyzer was designed using this dual metal site catalyst to improve CO 2 utilization, accomplishing a FE CO of up to 95% at a CO partial current density close to 600 mA cm −2 . Density functional theory (DFT) calculations suggest a synergetic effect between Fe–Ni pairs facilitating *COOH intermediate formation and *CO desorption simultaneously during CO 2 to CO conversion. This is key to breaking the linear scaling relationship of conventional single-metal site catalysts during the CO 2 reduction reaction.

36 MATERIALS SCIENCE↗

DOE OSTI2024

The liquid-conduction, vapor-flow heat pipe model in Sockeye

A single-phase heat pipe flow model implemented in the heat pipe application Sockeye is described. This model solves one-dimensional, compressible flow equations for the vapor phase in the center of a heat pipe, which are coupled to the two-dimensional heat conduction equation for the wick, liquid, and cladding, as well as to an ordinary differential equation tracking the working fluid inventory in the evaporator section of the heat pipe. This model is demonstrated with several test problems, including comparisons to analytic solutions for the vapor flow fields, analytic curves for sonic and capillary limitations of heat pipe operation, and some experimental data. The numerical solution gives excellent agreement for verification problems and good agreement with experimental results. Also, demonstrations show that the model is very robust, allowing for full simulations of heat pipe transients, including frozen startup, sonic-limited (supersonic) flow, and heat pipe shutdown.

42 ENGINEERING↗

DOE OSTI2026

Predicting critical heat flux using localized sensing at invisible vapor-liquid interfaces

Predicting critical heat flux (CHF) in two-phase electronics cooling systems remains a significant challenge due to the sudden onset of boiling crisis and the difficulty in directly visualizing vapor-liquid interfaces. Existing sensing methods rely on lagging temperature measurements, optically accessible systems, or spatially averaged signals that cannot pinpoint CHF initiation at localized high-heat-flux regions. Here, we report a planar capacitive sensing approach that enables real-time, localized detection of vapor-liquid interface dynamics for CHF prediction in boiling heat transfer. The capacitive sensor exploits the dielectric constant difference between liquid and vapor phases to capture bubble nucleation, growth, and departure dynamics with a temporal resolution down to 2 ms. The capacitive sensing reveals distinct signals across boiling regimes: from high-frequency fluctuations during strong nucleate boiling to low-frequency fluctuations with increased amplitudes when approaching CHF. The multi-sensor array experiments demonstrate real-time localized sensing, where each sensor responds exclusively to boiling in its immediate vicinity without crosstalk from neighboring regions. This non-intrusive sensing approach provides predictive rather than lagging sensing signals of CHF occurrence, offering predictive diagnosis of two-phase liquid cooling for the thermal management of high-power-density electronics.

CHF↗

DOE OSTI2025

Discovery and Characterization of a Metastable Cubic Interstitial Nickel–Carbon System with an Expanded Lattice

Metastable, i.e., kinetically favored but thermodynamically not stable, interstitial solid solutions of carbon in iron are well-understood. Carbon can occupy the interstitial atoms of the host metal, altering its properties. Alloying of the host metal results in the stabilization of the FeC x phases, widening its application. Pure nickel finds niche applications, mainly focusing on catalysis, while nickel alloys are widely applied, e.g., in gas turbines, reactors, and seawater piping. Nickel carbide (Ni 3 C) is the well-known stable Ni–C system displaying a rhombohedral (R3̅c) crystal structure. Some reports describe an elusive cubic Ni–C system, observed during certain catalytic reactions occurring on nickel and formed by the occupation of the interstitials of the metal with carbon: to date, the stabilization and characterization of this phase have not been accomplished. Hereby, we report on the synthesis of a cubic metastable NiC x phase using chemical vapor deposition of methane on supported nickel nanoparticles. The structure was predicted by DFT/ReaxFF, synthesized and monitored with in situ time-resolved synchrotron XRD, and experimentally confirmed by Rietveld refinement and (S)TEM-EELS under ambient conditions. The results show an Fm3̅m phase with a lattice parameter of a = 3.749 ± 0.037 Å at room temperature, with the highest ever reported atomic percentage of carbon occupying the octahedral interstices of 23.1%, resulting in a NiC 0.3 phase. The degree of occupation of the interstitial voids by carbon can be controlled, enabling the tuning of the host metal’s d-spacing and composition, highlighting the applicability of this synthesis route for catalytic nanoparticle preparation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Unraveling the Combined Photothermal Stability of Common Perovskite Solar Cell Compositions

In halide perovskite solar cells, certain compositions, especially those with a high mixture of anions, degrade rapidly. Here, in this study, a degradation study compares the photo (exposure to light), thermal (exposure to elevated temperatures), and photo-plus-thermal (combination) stability of three representative perovskite compositions chosen for their relatively high performance and to independently test anion versus cation effects. Based upon experience and reports, the compositions studied are triple cation with a high Br ratio (Cs 0.05 (FA 0.98 MA 0.02 ) 0.95 Pb(I 0.5 Br 0.5 ) 3 ), all iodide with a moderately high Cs ratio (FA 0.8 Cs 0.2 PbI 3 ), and FA-dominated triple cation (Cs 0.05 (FA 0.98 MA 0.02 ) 0.95 Pb(I 0.98 Br 0.02 ) 3 ). Cs 0.05 (FA 0.98 MA 0.02 ) 0.95 Pb(I 0.98 Br 0.02 ) 3 displayed the best combined photo-plus-thermal stability. Degradation mechanisms were investigated by comparing the morphology, surface composition, and bulk and interface carrier dynamics. Under the harshest aging conditions (photo-plus-thermal), phase segregation and vaporization of organic cations occurred, along with the appearance of high-energy states indicating the interaction with C 60 . The findings were verified on perovskite films blade-coated in air used in devices (FTO/NiOx/SAM/Perovskite/C 60 /BCP/Cu), achieving an efficiency of 21.9% alongside correlated stability.

14 SOLAR ENERGY↗

DOE OSTI2025

Consistent thermodynamic properties for alicyclic components of jet fuels: Experimental data, estimation methods, and homologous series trends

Alkylcycloalkanes represent a significant fraction of jet fuel components. An evaluation of their thermodynamic properties, enthalpies of formation in liquid and gas phases and enthalpies of vaporization, was conducted. A combination of available experimental data, up-to-date group-contribution methods, high-level quantum-chemical calculations, and homologous series trends was used to identify outliers and to recommend the most reliable values. The group-contribution approach was found to work well for the enthalpies of vaporization. Its performance for the enthalpies of formation in the liquid and gas phases was found to be substantially less effective, especially considering notable differences in this property among stereoisomers. Computationally affordable high-level ab initio results and homologous series trend analysis appeared more reliable. In conclusion, the recommended property values for 212 individual compounds and their isomeric mixtures were provided.

09 BIOMASS FUELS↗

DOE OSTI2024

Investigation of Frozen Chemistry for Molten Salt Reactors (MSRs)

Understanding accident progression and the potential/conditions for fission product release from fuel is necessary to evaluate safety for any nuclear reactor system. Molten Salt Reactors (MSRs) under development need such analysis to support safety evaluations. Fission product chemistry specific to MSR concepts is a critical area that introduces distinct considerations relative to the current state-of-knowledge in reactor safety, primarily developed for water-moderated nuclear reactor systems. In Light Water Reactor (LWR) systems, it is necessary to capture the chemical interaction of fission products with the reactor evironment, containment and confinement systems. The overall effects at this point are relatively well understood for the purposes of performing safety evaluations. A key insight from LWR studies is that fission product chemical behavior can be reasonably captured by modeling approaches where the chemistry is "frozen". These modeling approaches assume that radionuclide reaction and speciation can be represented by chemical classes, each with characteristic transport behavior that is invariant under a broad range of thermochemical conditions. However, radionuclides can exhibit a range of behavior in the liquid salt-melt phase of the coolant used in MSRs. Radionuclides, salt, and the metal containment surfaces (i.e. pipes) can co-exist in dynamic equilibrium that could evolve with small system mass changes. A detailed investigation to the degree the equilibrium state can dynamically evolve with changes in the conditions of the molten salt mixture has not been previously conducted. It is currently not well understood where frozen chemistry assumptions are valid. Expanding the state-of-knowledge in this regard is relevant to better assessing the range of chemical effects that should be incorporated as part of MSR safety assessments. This investigation used the Oak Ridge Isotope GENeration (ORIGEN) module of the Standardized Computer-Analysis for Licensing Evaluation (SCALE) code to generate simulated radionuclide inventories for the MSR Experiment (MSRE) and then modeled reactor chemical speciation using the Molten Salt Thermodynamic Database – Thermochemical (MSTDB-TC) coupled with Thermochimica. The effect of composition variation during decay of fission product inventory in a molten salt over a period of 500 days prolonged post- at multiple temperatures was studied. Mass fractions for fluorine and berilium were varied in order to probe the effects of free fluorine control. Finally, speciation of fluoride reactors were showed by comparing MSRE readionuclide inventories with a FLiBe based molten salt breeder reactor (MSBR). The results showed that fission product mass change has little effect on phase mass changes and vapor pressures for fluoride species, but differ with varying carrier and fuel salt compositions. However, iodine species were found to have a vapor pressure not only dependent on temperature, but also the free fluorine potential, releasing iodine when the free fluorine potential is equal to the iodine inventory. This observation, however, arose under free fluorine potentials that are very unlikely to be realized in typical molten salt mixtures. Despite this observation, temperature was found to be the dominant parameter that drove phase change and fission product species vapor pressure. The results indicate that the current frozen chemistry approach is adequate for MSR analysis.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Equation of State for the Thermodynamic Properties of Trans-1,2-dichloroethene [R-1130(E)]

We present an empirical equation of state in terms of the Helmholtz energy for trans-1,2-dichloroethene [R-1130(E)]. The range of validity is from the triple-point temperature, 223.31 K to 525 K with pressures up to 30 MPa. It may be used to calculate all thermodynamic properties in the fluid phase, including liquid, gas, and supercritical regions. Comparisons are given with existing literature data and estimated uncertainties are provided. In addition, checks were made for correct extrapolation behavior so that the equation behaves in a physically realistic manner when used outside of its range of validity, enabling its use in mixture models. The estimated uncertainties (at a k = 2 or 95 % level of confidence) are based on comparisons with critically assessed data and are 0.25 % for vapor pressure for temperatures in the range 300 K < T < 454 K, rising to 1.5 % as the temperature decreases from 300 K to 265 K. For density in the liquid phase the estimated uncertainty is 0.14 % for temperatures 270 K < T < 410 K and for pressures up to 30 MPa. For the vapor phase the estimated uncertainty in density is 3 %. The uncertainty for liquid-phase heat capacity is 1 % at atmospheric pressure over the temperature range 268 K < T < 309 K, and the uncertainty for the speed of sound in the liquid phase is 0.25 % for temperatures 230 K < T < 420 K and for pressures up to 30 MPa. The uncertainties are larger outside of these specified ranges and in the critical region.

1,2-Dichloroethene↗

DOE OSTI2024

Thermodynamic modeling of CsF with LiF-NaF-KF for molten fluoride-fueled reactors

Gibbs energy models were developed to describe the thermochemical behavior of CsF in molten FLiNaK (46.5LiF-11.5NaF-42KF mol%), a proposed molten salt reactor (MSR) fuel solvent and coolant, as cesium is of concern due to its high radiotoxicity and volatility. Initially, it was necessary to obtain a more accurate Gibbs energy function for CsF which required fitting parameters to reported vapor pressures over condensed phase CsF. The pseudo-binary systems CsF-LiF, CsF-NaF and CsF-KF were then evaluated utilizing phase equilibria and enthalpy of mixing (Δ mix H) values, together with original differential scanning calorimetry (DSC) measurements performed for the CsF-LiF and CsF-KF systems. The CsF-LiF-NaF, CsF-LiF-KF and CsF-NaF-KF pseudo-ternary system representations were obtained by interpolation of the constituent pseudo-binary systems, with DSC measurements performed for the CsF-LiF-NaF system to corroborate the calculated liquidus temperature. Ultimately, the pseudo-ternary systems were interpolated to obtain Gibbs energy models for the pseudo-quaternary CsF-LiF-NaF-KF system, supported by DSC measurements at low CsF compositions (1–10 mol%), yielding computed equilibria and cesium-containing vapor pressures that compare favorably with reported values. In conclusion, the Molten Salt Thermal Properties Database – Thermochemical (MSTDB-TC) was subsequently expanded to include these Gibbs energy models allowing description of the thermochemical behavior of the CsF-LiF-NaF-KF system.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

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 applications. 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 thermal energy recovery. Thus, there is a trade-off between minimizing equipment corrosion and maximizing thermal energy recovery, and the acid dew point is a key parameter for this optimization. Commercially available acid dew point meters use electric conductivity sensors. These sensors are known to greatly underestimate the dew point due to their low sensitivity. In addition, no validation testing has been reported for these units and they are often expensive. In this work, we analyze the theory of the sulfuric acid condensation 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 as the surface temperature of the window is slowly decreased. In this way, an accurate measurement of the dew point is obtained under a wide range of concentrations. The basis of the instrument is that a collimated beam from a diode laser will generate forward scattered light when the beam encounters surface condensate, and a sophisticated array detector is used to sensitively monitor the onset of light scattering. The measurement procedures are established to rapidly find the acid dew point, while minimizing error. Further, to calibrate the dew point meter we developed a calibration system based on a liquid bubbler that can generate a stable gas flow with a known sulfuric acid dew point. Test results show that the dew point meter can accurately measure acid dew point over a wide range. For H2SO4 vapor concentrations as low as 6 ppm the acid dew point is measured with an error of only ~1°C. To demonstrate the versatility of this instrument, the dew point meter was adapted for use with a high-pressure flow cell to allow for measurements of the dew point of flue gas from pressurized oxy-fuel combustion in a 100 kWth pressurized reactor.

Cheng, Mao↗