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Evaluation of mineral reactive surface area estimates for prediction of reactivity of a multi-mineral sediment
Our limited understanding of mineral reactive surface area contributes to significant uncertainties in quantitative simulations of reactive chemical transport in subsurface processes. Continuum formulations for reactive transport typically use a number of different approximations for reactive surface area, including geometric, specific, and effective surface area. In this work, reactive surface area estimates are developed and evaluated for their ability to predict dissolution rates in a well-stirred flow-through reactor experiment using disaggregated samples from the Nagaoka pilot CO 2 injection site (Japan). The disaggregated samples are reacted with CO 2 acidified synthetic brine under conditions approximating the field conditions and the evolution of solute concentrations in the reactor effluent is tracked over time. The experiments, carried out in fluid-dominated conditions at a pH of 3.2 for 650 h, resulted in substantial dissolution of the sample and release of a disproportionately large fraction of the divalent cations. Traditional reactive surface area estimation methods, including an adjusted geometric surface area and a BET-based surface area, are compared to a newly developed image-based method. Continuum reactive transport modeling is used to determine which of the reactive surface area models provides the best match with the effluent chemistry from the well-stirred reactor. The modeling incorporates laboratory derived mineral dissolution rates reported in the literature and the initial modal mineralogy of the Nagaoka sediment was determined from scanning electron microscopy (SEM) characterization. The closest match with the observed steady-state effluent concentrations was obtained using specific surface area estimates from the image-based approach supplemented by literature-derived BET measurements. To capture the evolving effluent chemistry, particularly over the first 300 h of the experiment, it was also necessary to account for the grain size distribution in the sediment and the presence of a highly reactive volcanic glass phase that shows preferential cation leaching.
Optical vibrational spectroscopic signatures of ammonium diuranate process parameters
Ammonium diuranate (ADU) is commonly encountered in the nuclear fuel cycle; however, previous investigations have shown that ADU is a complex mixture of distinct compounds. Moreover, production parameters are known to heavily influence the composition of the resulting ADU. Here, we examine four samples of ADU prepared at Oak Ridge National Laboratory (ORNL), and one sample of ADU made at Pacific Northwest National Laboratory (PNNL), with the goal of further characterizing and elucidating the effect of processing parameters such as stir rate, strike direction, and temperature on material composition. Process parameters during ADU precipitation at ORNL and PNNL were well documented, and we relate process variables to optical vibrational spectroscopic signatures observed using Raman and infrared (IR) spectroscopy. In addition, powder X-ray diffraction (PXRD) reveals differences in the solid-phase composition of ADU precipitates, but we find that the primary phase is similar to the uranyl oxyhydroxyhydrate mineral metaschoepite. Despite the significant phase contributions of a metaschoepite-like phase, spectroscopic evidence of both nitrate and ammonium are observed for all samples. To gain a more holistic understanding of spectroscopic features of process parameters in ADU, principal component analysis (PCA) is employed and results in observable signatures that relate to the stir rate used during synthesis. These results provide further information about the process-dependence of ADU precipitate composition.
Detection and quantification of solute clusters in a nanostructured ferritic alloy
A series of simulated atom probe datasets were examined with a friends-of-friends method to establish the detection efficiency required to resolve solute clusters in the ferrite phase of a 14YWT nanostructured ferritic alloy. The size and number densities of solute clusters in the ferrite of the as-milled mechanically-alloyed condition and the stir zone of a friction stir weld were estimated with a prototype high-detection-efficiency (~80%) local electrode atom probe. High number densities, 1.8 × 10 24 m –3 and 1.2 × 10 24 m –3 , respectively of solute clusters containing between 2 and 9 solute atoms of Ti, Y and O and were detected for these two conditions. Furthermore, these results support first principle calculations that predicted that vacancies stabilize these Ti–Y–O– clusters, which retard diffusion and contribute to the excellent high temperature stability of the microstructure and radiation tolerance of nanostructured ferritic alloys.
On the microstructure characterization of the AA2098-T351 alloy welded by FSW
Highlights: • The microstructural characterization of the AA2098-T351 Al-Cu-Li alloy welded by FSW was carried out. • There was strong correlation between the results of the various techniques. • DSC was an effective technique for characterization of GP zones complementing the microstructural characterization by TEM. - Abstract: The complex structure of the AA2098-T351 alloy welded by friction stir welding (FSW) was investigated by transmission electron microscopy (TEM), differential scanning calorimetry (DSC) and microhardness measurements. Thermal modelling process of the FSW process was carried out by soldering thermocouples at distances of 6, 9 and 12 mm from the weld centerline, and thermocouple measurements were used as input data into the model. Finite element software COMSOL v5.2 was used for data analysis. The prevailing phases in the base metal (BM) are T1 (Al{sub 2}CuLi) θ′ (Al{sub 2}Cu), δ′/β′(Al{sub 3}(Li,Zr)) and Ω (Al{sub 2}Cu). In the heat affected zone (HAZ), either in the retreating or advancing sides, θ′ phase was not identified. In the thermomechanical affected zone (TMAZ), T1, δ′/β′, GP zones phase were detected in the retreating side, whereas T1 and Guinier-Preston (GP) zones were not observed in the advancing side. This result supports the asymmetric behavior observed in the microhardness profile of the weld. In the stir zone (SZ), GP zones, T1, δ′/β′ (Al{sub 3}(Li,Zr)) and Ω were identified.
Preparation and characterization of magnetic CsH{sub 2}PW{sub 12}O{sub 40}/Fe–SiO{sub 2} nanocatalysts for biodiesel production
Graphical abstract: In this study, a series of magnetic CsH{sub 2}PW{sub 12}O{sub 40}/Fe–SiO{sub 2} nanocatalysts were prepared and tested for biodiesel production. The best operational conditions were CH3OH/oil = 12/1 at 60 °C with mechanical stirring, the biodiesel yield reaches to 81% in 4 h. Also notably, recovery of the catalyst can be achieved easily with the help of an external magnet with no need for expensive ultracentrifugation. - Highlights: • Effects of preparation conditions for biodiesel production were studied. • The CsH{sub 2}PW{sub 12}O{sub 40}/Fe–SiO{sub 2} catalyst is efficient catalyst for biodiesel production. • The reaction conditions were found methanol/oil = 12/1, T = 60 °C. - Abstract: The magnetic CsH{sub 2}PW{sub 12}O{sub 40}/Fe–SiO{sub 2} nanocatalysts were prepared via combination of sol–gel and impregnation methods. The effects of different H{sub 3}PW{sub 12}O{sub 40}/(Fe–SiO{sub 2}) weight percentage, loading of Cs as a promotor and calcination conditions on the catalytic performance has been studied. It was found that the catalyst with H{sub 3}PW{sub 12}O{sub 40}/Fe–SiO{sub 2} = 4 wt.% and Cs = 2 wt.% is an optimal catalyst for biodiesel production. The activity of optimal catalyst was studied in different operational conditions. The best operational conditions were CH{sub 3}OH/oil = 12/1 at 60 °C with mechanical stirring rate of 500 rpm and the biodiesel yield reaches to 81% in 4 h. Characterization of catalysts was carried out by using scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier transform-infrared spectroscopy (FT-IR), vibrating sample magnetometry (VSM), N{sub 2} adsorption–desorption measurements methods, Thermal gravimetric analysis (TGA) and differential scanning calorimetry (DSC)
Insights into determining pore size properties of ultrafiltration membranes
The selectivity of porous membranes is often characterized using solute rejection tests, where membranes are challenged with dilute aqueous solutions of neutral solutes at operating conditions that minimize concentration polarization and fouling. In single solute tests, a membrane is challenged with one molecular weight (MW) solute at a time from low to high MW. Since single solute methods are time-intensive, mixed solute tests have become more common, where a mixture of several MW solutes challenges a membrane at once. However, the presence of large solutes in a mixture increases the rejection of smaller solutes. Furthermore, there are no universally accepted operating conditions or standard methods used by membrane manufacturers or researchers for the experiments, leading to difficulty in pore size and pore characteristic comparisons. In this paper, commercial ultrafiltration membranes were challenged with single and mixed solute polyethylene glycol (PEG) and dextran aqueous solutions. First, rejection values determined using total organic carbon (TOC) and high-performance liquid chromatography (HPLC) from single solute filtration experiments are compared. Differences in rejection curves obtained by the two techniques are attributed to solute polydispersity. Mixed solute filtration experiments with binary mixtures of solutes showcased co-solute interactions, which increase with both the size and weight percent of large solute in the mixture. Mixed solute filtration experiments at varying operating conditions (i.e., stir speed and flux) were conducted to determine operating conditions that mitigate co-solute interactions. Stir speed had a minimal effect on co-solute interactions. In contrast, low flux conditions can help minimize co-solute interactions, leading to pore size distributions that closely resemble results observed in single solute filtration using narrowly dispersed solutes. Additionally, at low flux conditions, the predicted membrane pore size distributions utilizing mixed solute experiments with PEG and dextran were similar.
An improved method to increase the predictive accuracy of the ECR technique
The technique of electrical conductivity relaxation (ECR) is a widely utilized method for obtaining oxygen chemical surface exchange (k) and bulk diffusion (D) coefficients for mixed ionic electronic conductors. Although the technique is conceptually simple, its practical application does not frequently produce reliably accurate values of k and D, and many examples of poor agreement can be found in the published literature. In this present paper, methods for enhancing the accuracy of the ECR technique relative to data processing are described in detail. Physically accurate determination of the actual starting time (t{sub 0}) and improved methods for data fitting of ECR measurements are discussed. To test the methods described, generated relaxation data sets are analyzed by using non-linear-least-square (NLLS) methods. The results showed that fixing t{sub 0} based on an ideally stirred reactor model improves the fitted results compared to treating t{sub 0} as a fitted parameter. Additionally, evaluation of the global minimum in the fitted error is made by analyzing multiple samples of varying thickness, which improves parameter evaluation compared to analysis of a single relaxation data set. The improved accuracy of the computed values of k and D is described in comparison to conventional methods.
The leaching kinetics of cadmium from hazardous Cu-Cd zinc plant residues
Highlights: • A cleaner cadmium, zinc and copper recovery method from zinc plant waste residues was investigated. • The mechanisms and kinetics of cadmium recovery were discussed. • The effects of leaching variables were discussed. •The XRD and morphology analysis of raw residue and leaching residue were conducted. - Abstract: A large amount of Cu-Cd zinc plant residues (CZPR) are produced from the hydrometallurgical zinc plant operations. Since these residues contain substantial amount of heavy metals including Cd, Zn and Cu, therefore, they are considered as hazardous wastes. In order to realize decontamination treatment and efficient extraction of the valuable metals from the CZPR, a comprehensive recovery process using sulfuric acid as the leaching reagent and air as the oxidizing reagent has been proposed. The effect of temperature, sulfuric acid concentration, particle size, solid/liquid ratio and stirring speed on the cadmium extraction efficiency was investigated. The leaching kinetics of cadmium was also studied. It was concluded that the cadmium leaching process was controlled by the solid film diffusion process. Moreover, the order of the reaction rate constant versus H{sub 2}SO{sub 4} concentration, particle size, solid/liquid ratio and stirring speed was calculated. The XRD and SEM-EDS analysis results showed that the main phases of the secondary sulfuric acid leaching residues were lead sulfate and calcium sulfate.
A novel process for separation of polycarbonate, polyvinyl chloride and polymethyl methacrylate waste plastics by froth flotation
Highlights: • KMnO{sub 4} treatment changes selectively flotation behavior of PC, PVC and PMMA plastics. • Ternary waste plastics are separated efficiently by froth flotation. • Recycling of KMnO{sub 4} solutions is conducted to make the process green. • A novel process is proposed for separation of waste plastics by froth flotation. - Abstract: A novel process was proposed for separation of ternary waste plastics by froth flotation. Pretreatment of plastics with potassium permanganate (KMnO{sub 4}) solution was conducted to aid flotation separation of polycarbonate (PC), polyvinyl chloride (PVC) and polymethyl methacrylate (PMMA) plastics. The effect of pretreatment parameters including KMnO{sub 4} concentration, treatment time, temperature and stirring rate on flotation recovery were investigated by single factor experiments. Surface treatment with KMnO{sub 4} changes selectively the flotation behavior of PC, PVC and PMMA, enabling separation of the plastics by froth flotation. Mechanism of surface treatment was studied by Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) and X-ray photoelectron spectrum (XPS). Effect of frother concentration and flotation time on flotation behavior of plastic mixtures was further studied for flotation separation. The optimized conditions for separation of PC are KMnO{sub 4} concentration 2 mmol L{sup −1}, treatment time 10 min, temperature 60 °C, stirring rate 300 rpm, flotation time 1 min and frother concentration 17.5 mg L{sup −1}. Under optimum conditions, PVC and PMMA mixtures are also separated efficiently by froth flotation associated with KMnO{sub 4} treatment. The purity of PC, PVC and PMMA is up to 100%, 98.41% and 98.68%, while the recovery reaches 96.82%, 98.71% and 98.38%, respectively. Economic analysis manifests remarkable profits of the developed process. Reusing KMnO{sub 4} solution is feasible, enabling the process greener.
Coupled Kinetics of Ferrihydrite Transformation and As(V) Sequestration under the Effect of Humic Acids: A Mechanistic and Quantitative Study
In natural environments, kinetics of As(V) sequestration/release is usually coupled with the dynamic iron mineral transformation, which is further influenced by the presence of the natural organic matter (NOM). However, both quantitative and mechanistic understanding of this process is still lacking. In this study, we investigated the effect of humic acids (HA), a major component of NOM, on the coupled kinetics of ferrihydrite transformation into hematite/goethite and sequestration of As(V) in iron minerals. Time-resolved As(V) and HA interactions with iron minerals were studied in stirred-flow kinetic experiments, using aberration-corrected scanning transmission electron microscopy (STEM), and X-ray adsorption spectroscopy. Based on the experimental results, we developed a mechanistic kinetics model for As(V) reactions with iron minerals with varying iron mineral compositions and solution chemistry. Our results showed that HA slowed ferrihydrite transformation and the rates of As(V) speciation changes within iron minerals, while HA did not incorporate into iron minerals. Our kinetics model is able to account for the variations of iron mineral compositions, solution chemistry, and As(V) speciation, which has significant environmental implications on predicting the As(V) behavior in the environment.
High-Capacity Enzymatic Degradation of Postconsumer Poly(ethylene terephthalate): Modeling and Experimental Investigations
Enzymatic degradation is considered as one of the key steps for biorecycling of polyethylene terephthalate (PET), a widely used plastic. Recently, we have developed an optimized leaf-branch compost cutinase PelB-LCC ICCG and demonstrated ∼80% degradation of 200 g L −1 recycled PET (RPET) within two days in bioreactors. In this study, continued research efforts were made to achieve a complete degradation of up to 300 g L −1 RPET in bioreactors. First, low-capacity reaction conditions with ≤5 g L −1 PET were examined to identify the key variables for PET degradation with PelB-LCC ICCG , including temperature, enzyme loading, and product inhibition. To better understand and further optimize the enzymatic degradation process, a mechanism-based model was established to describe the kinetics of PET degradation and formation of the main product terephthalic acid (TPA) and byproducts MHET and BHET in high-capacity bioreactors. Model simulation suggested that a minimal enzyme loading of ∼1.4 mg PelB-LCC ICCG g −1 RPET is required to achieve a nearly complete degradation of RPET within 48 h, which was used to guide more high-capacity experiments with 100−300 g L −1 RPET in fully controlled 1 L bioreactors. A higher temperature (≥65 °C) was found not only to enable rapid degradation in the beginning but also to induce a gradual increase in RPET’s crystallinity and significantly slow down the degradation after 48 h. A high loading of RPET solids and the accumulation of the produced insoluble TPA pose a big challenge on mixing and mass transfer in the stirred bioreactor, which can be addressed by increasing the stirring speed. The results pave the way toward biorecycling of PET at a large scale.
Formation pathways of mesoporous silica nanoparticles with dodecagonal tiling
Considerable progress in the fabrication of quasicrystals demonstrates that they can be realized in a broad range of materials. However, the development of chemistries enabling direct experimental observation of early quasicrystal growth pathways remains challenging. Here, we report the synthesis of four surfactant-directed mesoporous silica nanoparticle structures, including dodecagonal quasicrystalline nanoparticles, as a function of micelle pore expander concentration or stirring rate. We demonstrate that the early formation stages of dodecagonal quasicrystalline mesoporous silica nanoparticles can be preserved, where precise control of mesoporous silica nanoparticle size down to <30 nm facilitates comparison between mesoporous silica nanoparticles and simulated single-particle growth trajectories beginning with a single tiling unit. Our results reveal details of the building block size distributions during early growth and how they promote quasicrystal formation. This work identifies simple synthetic parameters, such as stirring rate, that may be exploited to design other quasicrystal-forming self-assembly chemistries and processes.
Impact of chabazite SSZ-13 textural properties and chemical composition on CO 2 adsorption applications
Chabazite SSZ-13 samples with varying silica content (Si/Al from 6 to 35) were synthesized in both stirring and static conditions to obtain material with changing particle size and morphology and thoroughly analysed with various characterization techniques. The role of particle size and chemical compositions of SSZ-13 chabazite on CO2 and N2 adsorption measurements was investigated. The Si/Al ratio played a major role for CO2 adsorption with Al-rich SSZ-13 showing a higher CO2 uptake than Al-poor material. This was attributed to the high density of active charged species in the chabazite cage. Particle size also played an important role in the sorption capacities with smaller particles, obtained in stirring conditions, showing enhanced CO2 uptakes compared to larger particles of same chemical composition. This was associated with an increased density of surface active sites and shorter diffusion pathways.
Evolution of silicate coordination in architected amorphous and crystalline magnesium silicates during carbon mineralization
Advancing durable solutions for carbon storage and removal at the gigaton scale to produce solid carbonates via carbon mineralization requires harnessing earth abundant magnesium silicate resources. Calibrated insights linking the structural and morphological features of earth abundant amorphous and crystalline magnesium silicate phases to their reactivity are essential for scalable deployment but remain underdeveloped. To resolve the influence of silica coordination and mass transfer on carbon mineralization behavior, magnesium silicates bearing amorphous and crystalline phases (AC Mg-silicate) are synthesized. The structural and morphological transitions starting from colloidal precursors to their final synthesized form on heating are delineated using operando ultra small/small/wide angle X-ray scattering (USAXS/SAXS/WAXS) measurements. The evolution of the silicate phases on carbon mineralization of AC Mg-silicate is contrasted with that of highly crystalline Mg-silicate (HC Mg-silicate) when reacted at 200 °C and a CO 2 partial pressure of 20 atm in water and 1 M NaHCO 3 solution in stirred and unstirred environments. These experimental conditions are analogous to those of the water–gas-shift reaction for sustainable recovery of H 2 with inherent carbon mineralization. Enhancement in the extent of carbon mineralization by 13.3–19.5% noted in the presence of NaHCO 3 compared to water in AC and HC Mg-silicate with and without stirring, is attributed to the buffering effect which aids simultaneous silicate dissolution and carbon mineralization. Enhanced extents of carbon mineralization in the presence of NaHCO 3 correspond to the formation of MgSiO 3 and SiO 2 phases from the starting Mg 2 SiO 4 precursors in AC and HC Mg-silicate. Unlocking these silicate transformations during carbon mineralization by harnessing architected Mg-silicate precursors reveals the feasibility of integrating these chemical pathways with sustainable H 2 conversion pathways with inherent carbon mineralization.
Synthesis of silver nanoparticles by chemical reduction at various fraction of MSA and their structure characterization
Nanosilver is currently one of the most common engineered nanomaterials and is used in many applications that lead to the release of silver nanoparticles and silver ions into aqueous systems. Nanosilver also possesses enhanced antimicrobial activity and bioavailability that may less environmental risk compared with other manufactured nanomaterials. Described in this research are the synthesis of silver nanoparticle produced by chemical reduction from silver nitrate (AgNO{sub 3}) solution. As a reducing agent, Sodium Borohydride (NaBH{sub 4}) was used and mercaptosuccinic Acid (MSA) as stabilizer to prevent the nanoparticle from aglomerating. It was also used two kinds of solvent, they are water and methanol. In typical experiment MSA was dissolve in methanol with a number of variation of molarity i.e. 0,03 M, 0,06 M, 0,12 M, 0,15 M, and the mixture was kept under vigorous stirring in an ice bath. A solution of silver nitrate of 340 mg in 6,792 ml water was added. A freshly prepared aqueous solution of sodium borohydride (756,6 mL in 100 mL of water) was added drop wisely. The solution was kept for half an hour for stirring and were allowed to settle down in methanol. The obtained samples then characterized by means of x-ray diffractometer, and scanning electron microscopy, as well as transmission electron microscopy to obtain their structures of silver nanoparticles, morphology, and sizes. It is shown that diameter of silver nanoparticle sized about 24.3 nm (Ag@MSA 0.03 M), 20.4 nm (Ag@MSA 0.06 M), 16.8 nm (Ag@MSA 0.12 M), 16.9 nm (Ag@MSA 0.15 M) which was calculated by Scherrer formula by taking the FWHM from fitting to Gaussian. The phases and lattice parameter showed that there is no significant change in its volume by increasing molarity of stabilizer. In contrast, the size of particles is decreasing.
Impact of the pedestal plasma density on dynamics of edge localized mode crashes and energy loss scaling
The latest BOUT++ studies show an emerging understanding of dynamics of edge localized mode(ELM) crashes and the consistent collisionality scaling of ELMenergy losses with the world multi-tokamak database. A series of BOUT++ simulations are conducted to investigate the scaling characteristics of the ELMenergy losses vs collisionality via a density scan. Moreover, the linear results demonstrate that as the pedestal collisionality decreases, the growth rate of the peeling-ballooning modes decreases for high n but increases for low n (1 < n < 5), therefore the width of the growth rate spectrum γ(n) becomes narrower and the peak growth shifts to lower n. For nonlinear BOUT++ simulations show a two-stage process of ELM crash evolution of (i) initial bursts of pressure blob and void creation and (ii) inward void propagation. The inward void propagation stirs the top of pedestal plasma and yields an increasing ELM size with decreasing collisionality after a series of micro-bursts. The pedestal plasma density plays a major role in determining the ELMenergy loss through its effect on the edge bootstrap current and ion diamagnetic stabilization. Finally, the critical trend emerges as a transition (1) linearly from ballooning-dominated states at high collisionality to peeling-dominated states at low collisionality with decreasing density and (2) nonlinearly from turbulence spreading dynamics at high collisionality into avalanche-like dynamics at low collisionality.
Reynolds number effects on mixing due to topological chaos
Topological chaos has emerged as a powerful tool to investigate fluid mixing. While this theory can guarantee a lower bound on the stretching rate of certain material lines, it does not indicate what fraction of the fluid actually participates in this minimally mandated mixing. Indeed, the area in which effective mixing takes place depends on physical parameters such as the Reynolds number. To help clarify this dependency, we numerically simulate the effects of a batch stirring device on a 2D incompressible Newtonian fluid in the laminar regime. In particular, we calculate the finite time Lyapunov exponent (FTLE) field for three different stirring protocols, one topologically complex (pseudo-Anosov) and two simple (finite-order), over a range of viscosities. After extracting appropriate measures indicative of both the amount of mixing and the area of effective mixing from the FTLE field, we see a clearly defined Reynolds number range in which the relative efficacy of the pseudo-Anosov protocol over the finite-order protocols justifies the application of topological chaos. More unexpectedly, we see that while the measures of effective mixing area increase with increasing Reynolds number for the finite-order protocols, they actually exhibit non-monotonic behavior for the pseudo-Anosov protocol.