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At least 145 records · Page 8

A modified thermodynamic sea ice model and its application

This paper presents a modified thermodynamic sea ice model based on the Winton’s three-layer model framework. Several improvements focused on the vertical thermodynamics have been made in the model. Results from a series of one-dimensional experiments show that equilibrium ice thickness in our modified model is increased by about 45 cm when compared with the original Winton’s model. Sensitivity tests indicate that all modifications mentioned above contribute to this change of ice thickness, among which the increase of ice layer has the most significant effect followed by the sea ice conductivity parameterization. The modified thermodynamic sea ice model is then coupled into the sea ice component SIS in GFDL MOM4 to exert long-term integration experiments forced by CORE2.0 data. Results indicate that the modified model shows significant improvement in simulating the Arctic sea ice, including an increase in both the sea ice thickness and volume over the whole Arctic region. This confirms the above founding from 1-D simulations.

54 ENVIRONMENTAL SCIENCES↗

Thermodynamic Band Gap Model for Photoinduced Phase Segregation in Mixed-Halide Perovskites

Provided is a comprehensive description of a band gap thermodynamic model, which predicts and explains key features of photosegregation in lead-based, mixed-halide perovskites. The model gives a prescription for illustrating halide migration driven by photocarrier energies. Where possible, model predictions are compared with experimental results. Free energy derivations are provided for three assumptions: (1) halide mixing in the dark, (2) a fixed number of photogenerated carriers funneling to and localizing in low band gap inclusions of the alloy, and (3) the statistical occupancy of said inclusions from a bath of thermalized photocarriers in the parent material. Model predictions include excitation intensity (I exc )-dependent terminal halide stoichiometries (x terminal ), temperature-independent x terminal , excitation intensity thresholds (I exc,threshold ) below which photosegregation is suppressed, and reduced segregation in nanocrystals as compared to thin films. Here, the model also offers insight into kinetically manipulating photosegregation rates via control of underlying mediators and rationalizes asymmetries in forward and reverse photosegregation rate constants/activation energies. What emerges is a cohesive framework for understanding ubiquitous photosegregation in mixed-halide perovskites and a rational basis by which to manage the phenomenon.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Colloidal Behavior of Plutonium Oxide in Concentrated Electrolyte Solutions

The Hanford Site in Washington State manages legacy high-level radioactive waste streams that display major chemistry and engineering challenges, including the high salt levels and pH values that correspond to conditions under which many classical concepts describing chemical reactivity cannot be applied. One particular challenge that needs to be tackled at Hanford is that Pu concentrations, [Pu], in the soluble phases of the tank wastes are higher than expected based on the solubility of crystalline PuO2, which is widely accepted to be caused by the formation of PuO2 colloid, consisting of nano- to submicron-sized particles (PuO2 NPs). Fundamental research underpinning the behavior of PuO2 NPs under conditions not only relevant to the Hanford tank waste but at high ionic strength in general is needed to reliably predict the chemical reactivity of PuO2 NPs and develop engineering solutions to safely and efficiently process high-level radioactive waste into forms suitable for long-term storage. In this work, we study the behavior of PuO2 NPs (particle size ~100 nm) under high ionic strength conditions by reacting it with highly concentrated (up to 5 M) salt solutions. We explore different electrolyte compositions to elucidate the impact of different anions (NO3-, Cl-, ClO4-, SO42-, C2O42-, CO32-) on the stability of PuO2 NP in the acidic and alkaline pH regime. PuO2 NP aggregation and precipitation as function electrolyte concentration is tracked by a combination of liquid scintillation counting, dynamic light scattering for determination of particle size distributions, and zeta potentials as a proxy for particle charge. At acidic pH, electrolytes containing non-coordinating anions, such as NaNO3, NaCl, and NaClO4 mostly stabilize PuO2 NPs over a large electrolyte concentration range, showing only subtle differences in their reactivity. Other electrolyte anions show a more pronounced effect on the PuO2 NP stability: SO42-, binds directly to the particles’ surface, reverses the particle charge, and precipitates the PuO2 NPs efficiently even at intermediate sulfate concentrations (>0.1 M). In contrast, C2O42- is found to lead to high [Pu] in solution, in the milli-molar range, even at mildly acidic pH (~4). Thermodynamic modeling of the dissolved Pu concentrations using PHREEQC is unable to predict the observed [Pu] in the acidic pH regime, supporting the influence of colloids in maintaining elevated [Pu]. It is noteworthy that the current thermodynamic databases do not include constants for colloidal Pu phases and cannot accurately predict many of the high ionic strength solutions relevant to this work. The mechanisms and models responsible for these observations will need further investigation in the future. At high pH values (~12), PuO2 NPs exhibits classical sol-gel chemistry, meaning that upon destabilization of the colloidal sol, for example by addition of concentrated NaOH, highly porous and viscid PuO2 coagulates are formed that consist of a three-dimensional network likely held together by physical interactions. The PuO2 NP coagulate shows no significant reversibility of the aggregation when contacted with concentrated brines; however, PuO2 NPs can be efficiently resuspended in solution by addition of diluted electrolytes, alkaline solutions containing high amounts of carbonate, or simple addition of water. Especially carbonate is shown to stabilize PuO2 NPs in solution at high pH, characterized by stable colloidal suspensions that are resistant against sedimentation during centrifugation. Thermodynamic modeling of the carbonate system was able to predict an increasing dissolved Pu concentration with increasing carbonate concentration. However, the model was profoundly sensitive to the fixed redox potential and does not include any thermodynamic constants for colloidal Pu species.

Neumann, Julia↗

Excitation Intensity- and Size-Dependent Halide Photosegregation in CsPb(I 0.5 Br 0.5 ) 3 Perovskite Nanocrystals

Although broad consensus exists that photoirradiation of mixed-halide lead perovskites leads to anion segregation, no model today fully rationalizes all aspects of this near ubiquitous phenomenon. In this work, we quantitatively compare experimental, CsPb(I 0.5 Br 0.5 ) 3 nanocrystal (NC) terminal anion photosegregation stoichiometries and excitation intensity thresholds to a band gap-based, thermodynamic model of mixed-halide perovskite photosegregation. Mixed-halide NCs offer strict tests of theory given physical sizes, which dictate local photogenerated carrier densities. We observe that mixed-anion perovskite NCs exhibit significant robustness to photosegregation, with photosegregation propensity decreasing with decreasing NC size. Observed size- and excitation intensity-dependent photosegregation data agree with model predicted size- and excitation intensity-dependent terminal halide stoichiometries. Established correspondence between experiment and theory, in turn, suggests that mixed-halide perovskite photostabilities can be predicted a priori using local gradients of (empirical) Vegard’s law expressions of composition-dependent band gaps.

36 MATERIALS SCIENCE↗

Assessment of thermodynamic stability of sapphire in eutectic molten chloride environment

The continued development of molten salt reactors requires highly efficient and stable instruments that can efficiently track monitor conditions of the molten salt during long-term application operation in both the fuel and coolant/heat transfer fluid loops. Sapphire (Al 2 O 3 ) fibers have shown tremendous potential by enabling radiation resistance and a broader operational range of temperature . Thermodynamic modeling using the ThermoCalc and the SGTE Molten Salts (SALT1) and Pure Substances (Pure5) database is done performed to understand the compatibility of Al 2 O 3 fibers with NaCl-MgCl 2 eutectic molten salt in the temperature range of 600 to 1000°C. The thermodynamic calculations show that sapphire fibers are not expected to be compatible with long term exposure to molten chloride salts within this temperature range. Furthermore, various pure metallic elements were evaluated as potential cladding materials for part of the Al 2 O 3 fibers. Based on the thermodynamic analysis, molybdenum (Mo) and nickel (Ni) could be effective cladding materials to enhance the stability of Al 2 O 3 in NaCl and MgCl 2 chloride salt molten bath in the desired temperature range. The presence of a metallic cladding leads to the suppression of aluminum dissolution from Al 2 O 3 , thus improving its stability in chloride salts. Additionally, it is also shown that Al 2 O 3 remains stable up to 2300 K in the presence of pre-existing Al 2 MgO 4 and Al 2 NiO 4 in the eutectic molten chloride bath environment.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Microalgae to biofuels through hydrothermal liquefaction: Open-source techno-economic analysis and life cycle assessment

Hydrothermal liquefaction is a promising conversion technology in algae biofuel research due to its ability to agnostically convert proteins, carbohydrates, and lipids to biocrude. The high-temperature conditions that define this conversion process require the material to maintain a subcritical liquid state, which complicates the assessment of accurate thermochemical properties due to the required pressure. To clarify this issue, this work compares the estimated performance of algal hydrothermal liquefaction between different thermodynamic models. A process model was developed in Aspen Plus from a robust assessment of current literature. Techno-economic assessment and life-cycle assessment metrics are derived from this model and used as key performance indicators. The baseline fuel price contribution of hydrothermal liquefaction is $0.45 per liter gasoline equivalent. Independently decreasing the temperature from 350 °C to 260 °C while maintaining yield reduces the conversion cost by 19%, illustrating the importance of understanding the high-temperature thermodynamics of the system. Different thermodynamic property models can vary fuel conversion cost results by $0.07 per liter gasoline equivalent. The baseline global warming potential is +23 g CO 2 eq MJ -1 and the net energy ratio is 0.30. Environmental metrics beyond global warming potential and net energy ratio are also discussed for the first time. Uncertainties in conversion performance are bounded through a scenario analysis that manipulates parameters such as product yield and nutrient recycle to produce a range of economic and environmental metrics. The report is supplemented with an open source model to support future hydrothermal liquefaction assessments and accelerate the development of commercial-scale systems.

09 BIOMASS FUELS↗

Advances in Modeling Capabilities for Critical Mineral Separation Technologies: A PrOMMiS Overview

This is an oral presentation at the TechConnect conference on the work developed by PrOMMiS. PrOMMiS builds on and extends capabilities developed within the Department of Energy’s (DOE) Institute for the Design of Advanced Energy Systems (IDAES), Integrated Platform, and Water Treatment Technoeconomic Assessment Platform (WaterTAP), which have been successfully leveraged by other Department of Energy research areas. The open-source toolkit facilitates validation, reproducibility, and accountability, allowing for easy extension of the framework to other systems. This talk presents an overview of the PrOMMiS capabilities, including unit model library, advances in thermophysical properties models, and capital cost libraries for simulation and optimization of mineral processing technologies. The PrOMMiS applications include (1) conceptual design and superstructure optimization for screening different process configurations and identifying promising technologies; (2) dynamic modeling and optimization to enable the creation of digital twins; (3) surrogate modeling tools to leverage data when predictive thermodynamic models are not currently available; (4) technical risk reduction via uncertainty quantification and robust optimization to identify process designs that are robust to process variability and uncertainties; and (5) deployment of uncertainty quantification tools to maximize knowledge gained from experimental campaigns, while reducing the number of experiments required

critical minerals and materials↗

Neural Networks for Prediction of Complex Chemistry in Water Treatment Process Optimization

Water chemistry plays a critical role in the design and operation of water treatment processes. Detailed chemistry modeling tools use a combination of advanced thermodynamic models and extensive databases to predict phase equilibria and reaction phenomena. The complexity and formulation of these models preclude their direct integration in equation-oriented modeling platforms, making it difficult to use their capabilities for rigorous water treatment process optimization. Neural networks (NN) can provide a pathway for integrating the predictive capability of chemistry software into equation-oriented models and enable optimization of complex water treatment processes across a broad range of conditions and process designs. Herein, we assess how NN architecture and training data impact their accuracy and use in equation-oriented water treatment models. We generate training data using PhreeqC software and determine how data generation and sample size impact the accuracy of trained NNs. The effect of NN architecture on optimization is evaluated by optimizing hypothetical black-box desalination processes using a range of feed compositions from USGS brackish water data set, tracking the number of successful optimizations, and testing the impact of initial guess on the final solution. Our results clearly demonstrate that data generation and architecture impact NN accuracy and viability for use in equation-oriented optimization problems.

Dudchenko, Alexander V↗

An asymptotic approach for the statistical thermodynamics of certain model systems

In classical statistical thermodynamics, calculating the configuration integral is both vital and elusive. Analytic relations for configuration integrals are desirable for modeling purposes, but it is typically impossible to obtain them. Certain systems become analytically tractable after replacing steep potential energies with harmonic potentials or athermal rigid constraints, but these approximations are often inadequate, especially when modeling the stretching of molecules. It is therefore necessary to develop a systematic approach to improve upon the approximations provided by these reference systems. Here, a general asymptotic approach is introduced, where the configuration integral for the full system is obtained in terms of that of the reference system and several corrections. This asymptotic approach is first demonstrated using the simple example of a classical three-dimensional oscillator. Next, the approach is applied to modeling the stretching of single polymer chains and to modeling thermally assisted crack growth, where results are verified with respect to numerical calculations. Overall, this asymptotic approach is a valid and effective tool for statistical thermodynamics in general.

Buche, Michael Robert↗

Unravelling Microstructure Selection in an Additively Manufactured Eutectic High‐Entropy Alloy

High-entropy alloys (HEAs) are promising candidates for advanced structural applications due to their excellent mechanical properties. Additive manufacturing (AM), with its rapid solidification conditions, enables the creation of unique nonequilibrium microstructures. To fully leverage the synergy between AM and HEAs, understanding how processing affects structure and properties is essential. Here, how solidification rate influences microstructure evolution and phase transformation pathway in laser additively manufactured AlCrFe2Ni2 eutectic HEAs is investigated. By increasing the laser scan speed and hence the solidification rate, distinct solidification modes evolving from coupled eutectic to anomalous eutectic and eventually to single-phase solidification are revealed. These transitions result in distinct microstructures and a wide range of mechanical properties. Thermodynamic modeling and molecular dynamics simulations reveal that low cooling rates allow for sufficient atomic diffusion and phase separation, facilitating coupled eutectic growth. In contrast, rapid cooling suppresses diffusion and destabilizes the solid–liquid interface, promoting anomalous or single-phase solidification. This integrated experimental and computational approach provides a multiscale understanding of solidification mechanisms in HEAs and underscores how kinetic effects can over-ride thermodynamic predictions under nonequilibrium conditions. Furthermore, these results demonstrate that AM can serve as a powerful tool to design HEAs with tailored microstructures and properties.

36 MATERIALS SCIENCE↗

Impact of fission product inclusion on phase development in U 3 Si 2 fuel

Due to its high thermal conductivity and uranium density, U 3 S i2 has been considered as a candidate for use as an accident tolerant fuel (ATF). In order to fully assess its suitability and performance as a fuel, the impact of fission products (FPs) on the stability and performance of U 3 Si 2 must be investigated. The interactions of FPs and U 3 Si 2 have had relatively little study until now and require experimental and computational examination. U 3 Si 2 was doped with individual FPs to explore U-Si-FP interactions and phase equilibria that may impact the performance of the ATF during irradiation. Elemental Ce, Mo, Y, or Zr were used to individually dope U 3 Si 2 at a concentration of 5 wt% FP. A diffusion couple of a 1:1 Mo:Zr alloy and U 3 Si 2 was heated to 1200 °C in order to consider the impacts of multiple FPs on the stability and structure of the fuel. Samples were characterized for FP solubility and secondary phase formation using electron microscopy, energy dispersive spectroscopy, and x-ray diffraction. First principles density functional theory calculations complemented the experimental effort to understand FP behavior. Experimental and computational findings were used in the development of a thermodynamic database containing 8 major FPs and their associated silicide phases. Finally, fuel compositions generated from depletion calculations were used to thermodynamically model the equilibrium phases of the fuel undergoing burnup.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Searching for Suitable Binary Fluid for an Ejector Heat Pump for Domestic Water Heating

Water heating is a major source of energy consumption in the U.S. residential sector. Heat pumps can significantly increase the energy efficiency of water heating. An ejector heat pump (EHP) is a novel, thermally driven heat pump that uses an ejector as a thermocompressor. Choosing suitable working fluids is critical in developing high-performance EHPs. Therefore, this research screens binary fluid pairs (BFPs) for EHPs to produce domestic hot water at a high coefficient of performance (COP). The criteria for screening BFP candidates for EHP water heaters (EHPWHs) are established, and BFP candidates are shortlisted. This study identifies HFE7000, Novec649, HFE7100, HFE7200, and HFE7500 for the primary fluids and RE170, R600a, R600, and R1234ze(Z) for the secondary fluids. The thermodynamic model is employed to investigate the performance of EHPWHs using the shortlisted BFPs under various operating parameters, including the evaporation pressure of the primary working fluid in the high-temperature evaporator and the condensation temperature. In conclusion, the highest heating-cycle COP of 1.328 is achieved by an EHPWH operating with HFE7000/R600 at a condenser temperature of 50 °C and a pressure of 1.69 MPa in the high-temperature evaporator.

42 ENGINEERING↗

Influence of fuel ash on the recoverability of copper from the spent material of chemical looping combustion

Chemical looping combustion (CLC) is an advanced energy production technology that inherently separates the CO 2 generated. The oxygen needed for fuel conversion is supplied by the oxygen carrier. When using copper-based oxygen carriers, oxygen carrier attrition is a challenge to the process economics, unless the attrited copper that is mixed with fuel ash in the spent material can be recovered by, for instance, acid leaching. However, fuel ash may transform the attrited copper into certain complexes of low leachability (e.g., CuAl 2 O 4 ), hindering the copper recovery. In this study, the copper content in the spent material was first evaluated. The effects of ash composition and copper content on the occurrence mode of copper in spent material were predicted by thermodynamic modeling. Redox cycles of simulated spent materials based on various coal ashes were performed to reveal the characteristics of CuAl 2 O 4 /CuFe 2 O 4 formation. The CuO-Al 2 O 3 reaction was investigated under the temperatures and solid residence times experienced in CLC. The materials were analyzed by X-ray diffraction. The results suggest that the fuel ash with a high Al/Ca ratio may lower the recoverability of copper when the temperature is above 925 °C. The slow formation of CuFe 2 O 4 is not expected to affect the copper recovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Phase stability in cast and additively manufactured Al-rich Al-Cu-Ce alloys

Additively manufactured (AM) eutectic Al alloy systems have been studied extensively for advantageous thermal stability and mechanical properties due to their refined microstructures. Al-Cu-Ce alloys are one subset of these AM eutectic alloys. Here we studied phase stability in AM Al-Cu-Ce alloys and compared it to that of conventionally cast ones. A new phase, Al 8 Cu 3 Ce, was identified in the microstructures of both AM and cast Al-Cu-Ce alloys. This Al 8 Cu 3 Ce phase was not previously included on experimental or thermodynamically calculated phase diagrams of the Al-Cu-Ce system. Therefore, we performed additional thermodynamic modeling of the system. These models were experimentally validated with cast and subsequently heat-treated Al-Cu-Ce alloys. We found that despite the refined microstructure of the AM alloys, the phases formed were consistent with the cast alloys, suggesting that AM processing did not significantly alter the formation and stability of phases from that in the conventional alloys. In conclusion, this work has resolved inconsistent previous descriptions of the Al-Cu-Ce ternary phase diagram in the Al-rich region and resulted in the addition of the Al 8 Cu 3 Ce as an equilibrium phase above 500 °C.

36 MATERIALS SCIENCE↗

Thermodynamic parametric analysis of refueling heavy-duty hydrogen fuel-cell electric vehicles

Reliable design and safe operation of heavy-duty hydrogen refueling stations are essential for the successful deployment of heavy-duty fuel cell electric vehicles (FCEVs). Fueling heavy-duty FCEVs is different from light-duty vehicles in terms of the dispensed hydrogen quantities and fueling rates, requiring tailored fueling station design for each vehicle class. In particular, the selection and design of the onboard hydrogen storage tank system and the fueling performance requirements influence the safe design of hydrogen fueling stations. A thermodynamic modeling and analysis are performed to evaluate the impact of various fueling parameters and boundary conditions on the fueling performance of heavy-duty FCEVs. Here, we studied the effect of dispenser pressure ramp rate and precooling temperature, initial tank temperature and pressure, ambient temperature, and onboard storage design parameters, such as onboard storage pipe diameter and length, on the fueling rate and final vehicle state-of-charge, while observing prescribed tank pressure and temperature safety limits. An important finding was the sensitivity of the temporal fueling rate profile and the final tank state of charge to the design factors impacting pressure drop between the dispenser and vehicle tank, including onboard storage pipe diameter selection, and flow coefficients of nozzle, valves, and fittings. The fueling rate profile impacts the design and cost of the hydrogen precooling unit upstream of the dispenser.

08 HYDROGEN↗

Degradation mechanism of blended cement pastes in sulfate-bearing environments under applied electric fields: Sulfate attack vs. decalcification

Applied electric fields, the reason behind stray currents, accelerate the ingress of sulfate into cementitious materials. To identify mitigation approaches, this study investigates the effects of slag and fly ash on sodium sulfate attacks of cement pastes under a constant electric current. The mineralogical alterations induced by the attacks were analyzed using X-ray diffractometry, thermogravimetric analysis, scanning electron microscopy, and thermodynamic modeling. The dissolution of aluminates in the slag and fly ash induced a monosulfate-rich area (>~20 mm from the cathode surface) to form next to the ettringite-rich area on the sample surface (<~20 mm). This effect reduced the availability of SO 4 2– in the pore solution, thereby hindering the penetration of sulfate. Meanwhile, the consumption of portlandite by the pozzolanic reaction lowered the decalcification resistance of the materials. This produced a wide area that endured the decomposition of portlandite and carbonate-AFm. Altogether, blending 30% fly ash did not improve the resistance of the material to either sulfate attacks or decalcification; blending 50% slag can effectively mitigate sulfate ingress, though decalcification may become a governing mechanism in the degradation process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Verification Testing of OLI Systems Mixed Solvent Electrolyte Model for the Na-K-Mg-Ca-H-Cl-SO 4 -OH-HCO 3 -CO 3 -CO 2 -H 2 ) System to High Ionic Strength at 25°C

This technical report summarizes model verification results and summary statistics for 41 evaporite mineral solubility cases evaluated by Savannah River National Laboratory using OLI Systems’ aqueous electrolyte thermodynamic modeling software. The 41 verification cases containing a total of 60 solubility curves comprise mineral solubility data from low to high ionic strength at 25°C for the eight-component system Na-K-Mg-Ca-H-Cl-SO 4 -OH-HCO 3 -CO 3 -CO 2 -H 2 O as reported by Harvie et al. (1984). Thermodynamic calculations were executed using OLI Systems’ Stream Analyzer computation module within the OLI Studio software platform (Ver. 11.0, Rev. 11.0.1.9). The Mixed Solvent Electrolyte (MSE) thermodynamic framework was chosen for this investigation because of its superiority in modeling high ionic-strength inorganic salt solutions and actinide redox chemistry and solubility, both of which are relevant to the geological repository conditions at the Waste Isolation Pilot Plant in Carlsbad, New Mexico. Mineral solubility data in various inorganic salt solutions were digitized and extracted from figures generated by Harvie et al. (1984). For each of the 60 solubility curves, a case-specific chemistry model and input file were generated in OLI Studio using OLI Stream Analyzer and the MSE (H 3 O + ion) public databank provided by OLI Systems. Model simulation results were exported to Microsoft Excel to calculate summary statistics and to generate graphs comparing the OLI model predictions to the solubility data. Summary statistics include residuals (model – data) and concordance (accuracy × precision, where precision is indicated by the Pearson correlation coefficient and accuracy accounts for bias and scale differential). Private databanks were not developed, and activity coefficient model regressions were not performed to improve OLI model fits to the data. Of the 41 model verification plots, 83% have a mean of the percent residuals less than or equal to 25%. Similarly, 75% display a concordance greater than or equal to 0.75. Only seven of the 41 verification plots fail to show good agreement between the model and data. Of these seven, three are relevant to the WIPP repository because they involve the Mg-OH-Cl-SO 4 -CO 3 aqueous system. The remaining four address salt solubilities at the pH extremes (strong acid and strong base). It should be noted that in two of the three Mg-OH-Cl-SO 4 -CO 3 system cases, the regressed Harvie et al. (1984) solubility curve also deviated from the data. Lack of agreement between the OLI model-predicted solubility curves and the data is attributable to one or more of the following: specific solid species are not included in the OLI MSE databank; there is significant variation among the different solubility datasets chosen by Harvie et al. (1984); the OLI MSE model’s thermodynamic parameters were determined using different solubility datasets; and the activity coefficient parameters for certain relevant ion-ion and ion-molecule pairs have not been optimized via data regression. Two recommendations for future work are to (1) evaluate solubility data for the Mg-OH-Cl-SO 4 -CO 3 system at high ionic strength and, if necessary, develop a private OLI MSE database that includes missing species and, where necessary, regressed standard state properties and interaction parameters; (2) perform similar verification testing of the OLI model for actinide solubility data.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Performance of sweeping gas membrane distillation for treating produced water: Modeling and experiments

Membrane distillation (MD) has shown promise for desalination of produced water (PW), but there are very few studies reported on the performance of MD with real PW and the characteristics of the fouling and scaling in MD. Among different MD configurations, sweeping gas MD (SGMD) is the least studied configuration. Here we report the application of SGMD for treating high-salinity PW (123 g L -1 ). The SGMD operating conditions were first carefully optimized through pure water MD experiments by varying operating conditions. The flux evaluation was accompanied by a detailed Aspen Custom Modeler simulation based on the electrolyte-NRTL thermodynamic model to better understand the heat and mass transfer in the feed and permeate channel. Supported by experiments, modeling results confirmed the partial condensation of the vapor in the permeate channel. Furthermore, it was concluded that the saturation of the sweeping gas is controlling the overall mass transfer through the membrane. Selected membranes and optimized conditions were then used to conduct short-term and long-term performance tests with PW. In long-term MD test, the concentration of the PW increased by a factor of two (50% water recovery), while the membrane exhibited small flux decline. Elemental analysis showed that strontium and sodium were the major scalant compounds.

42 ENGINEERING↗