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At least 775 records · Page 43

A Model of Large Scale Electrochemical Direct Ocean Capture Under Variable Power

Since limiting warming to 1.5 degrees C by 2100 will not only require an energy transition but also billions of tons of carbon dioxide (CO2) removal per year, it is essential to expand these efforts. This can be done offshore via electrochemical direct ocean capture (eChem DOC) which extracts CO2 from seawater that can later be stored underground or converted to products. Deployments of eChem DOC will be powered by renewable energy and therefore need to function with variable power inputs. This project aims to support future large-scale deployments by developing a model of eChem DOC operation, informed by industry and literature, and assessing its performance under variable power and varying designs. Initial analysis suggests that discretizing the eChem system has a higher impact on increasing overall capture than storing the chemical solutions to continue capture during periods of lower power availability, but this is likely situation dependent. Future work will use more realistic power profiles.

direct ocean capture↗

Ground-Based Centimeter, Millimeter, and Submillimeter Observations of Comet 103P/Hartley 2

Comets provide important clues to the physical and chemical processes that occurred during the formation and early evolution of the Solar System, and could also have been important for initiating prebiotic chemistry on the early Earth [1]. Comets are comprised of molecular ices, that may be pristine interstellar remnants of Solar System formation, along with high-temperature crystalline silicate dust that is indicative of a more thermally varied history in the protosolar nebula [2]. Comparing abundances of cometary parent volatiles, and isotopic fractionation ratios, to those found in the interstellar medium, in disks around young stars, and between cometary families, is vital to understanding planetary system formation and the processing history experienced by organic matter in the so-called interstellar-comet connection [3]. We have conducted observations, at primarily millimeter and submillimeter wavelengths, where molecular emission is easily resolved, towards comets to determine important cosmogonic quantities, such as the ortl1o:pal'a ratio and isotope ratios, as well as probe the origin of cometary organics. Comets provide important clues to the processes that occurred during the formation and early evolution of the Solar System. Past observations, as well as laboratory measurements of cometary material obtained from Stardust, have shown that comets appear to contain a mixture of the products from both interstellar and nebular chemistries. A major observational challenge in cometary science is to quantify the extent to which chemical compounds can be linked to either reservoir.

Milam, S. N.↗

High field magnetometry with hyperpolarized nuclear spins

Abstract Quantum sensors have attracted broad interest in the quest towards sub-micronscale NMR spectroscopy. Such sensors predominantly operate at low magnetic fields. Instead, however, for high resolution spectroscopy, the high-field regime is naturally advantageous because it allows high absolute chemical shift discrimination. Here we demonstrate a high-field spin magnetometer constructed from an ensemble of hyperpolarized 13 C nuclear spins in diamond. They are initialized by Nitrogen Vacancy (NV) centers and protected along a transverse Bloch sphere axis for minute-long periods. When exposed to a time-varying (AC) magnetic field, they undergo secondary precessions that carry an imprint of its frequency and amplitude. For quantum sensing at 7T, we demonstrate detection bandwidth up to 7 kHz, a spectral resolution < 100mHz, and single-shot sensitivity of 410pT $$/\sqrt{{{{{{{{\rm{Hz}}}}}}}}}$$ / Hz . This work anticipates opportunities for microscale NMR chemical sensors constructed from hyperpolarized nanodiamonds and suggests applications of dynamic nuclear polarization (DNP) in quantum sensing.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Martian Moons and Space Transportation Using Chemical and Electric Propulsion Options

Using chemical and nuclear electric propulsion for the exploration of the Martian moons will be investigated. Both oxygen/hydrogen chemical propulsion and nuclear electric propulsion with 500 kilowatt electric (kWe) to 10 megawatt electric (MWe) reactors will be assessed. The initial masses, propellant masses, and trip times for a variety of space vehicle payload masses will be compared. For high energy orbital transfer, the nuclear electric propulsion vehicles required a small fraction of the propellant mass over oxygen/hydrogen orbital transfer vehicles (OTVs). The moons, Phobos and Deimos, may hold resources for refueling future space vehicles. In-situ resource utilization (ISRU) can be a powerful method of reducing Earth dependence on space vehicle propellants, liquid water, and breathing gases. Historical studies have identified the potential of water in carbonaceous chondrites on the moons. The moon-derived propellants OTVs that move payloads between the moons and to other important operational Mars orbits. Also, the propellants have been suggested to support reusable Mars landers. To extract the water, the mined mass, its volume and the mining time were estimated. The water mass fraction may be as low as 2x10 −4 . Very large masses were needed to be extracted for up to 100 MT of water.

In-situ resource utilization↗

The Effect of Temperature on the Preservation of Volatile-Rich Lunar Samples

Introduction. The Moon’s south pole is a high-priority target for human exploration and scientific study. This interest is, in part, due to the presence of Permanently Shadowed Regions (PSRs), which could contain high concentrations of unique volatiles at cryogenic temperatures [1]. Returned samples from PSRs may include a unique combination of rocks, regolith, and volatile species, providing unprecedented insights into the history of the Solar System and the potential for resource utilization on the Moon. However, because PSR samples are cryogenic up-on collection, lunar polar sample return will eventually require cold stowage for the journey from the Moon to Earth. Without cold stowage, PSR sample return will likely result in phase changes and chemical reactions within the volatile component of the sample, which would negatively impact the resulting scientific studies of those samples. This abstract summarizes the initial results from an ongoing characterization of analog PSR samples at a range of temperatures, with the goal of defining the temperatures needed for a flight cold stowage freezer. Background. Based on remote sensing observations of the Moon [2], south polar PSRs range in temperature from ~120K for small and/or shallow PSRs to ~20K at the most extreme locations in large, deep PSRs. A range of volatiles have been hypothesized to exist at the surface or subsurface of the lunar poles [3-5 and others]. This hypothesis was verified when the LCROSS mission impacted the <50-K PSR in the crater Cabeus, detecting a range of volatiles from water to low condensation temperature species such as H2S and methane [6]. Species such as H2S and ammonia (also detected by LCROSS) are also highly reactive, and increase the likelihood of chemical reactions at elevated (non-cryogenic) temperatures. At the Johnson Space Center’s Planetary Exploration and Astromaterials Research Laboratory (JSC-PEARL), we have developed a volatile-bearing lunar simulant that incorporates several of the species detected by LCROSS [Table 1] mixed cryogenically with the USGS Lunar Highlands Type (LHT) regolith simulant. The new volatile-regolith simulant will be used to assess the degree of sample alteration at room temperature, -20°C, -80°C, and -196°C (liquid nitro-gen), over a two-week period. Room temperature samples represent those likely to be returned during initial missions without cold stowage, -20°C provides an analog to Apollo cold curated samples, -80°C is the temperature of multiple flight payload freezers (e.g., MELFI), and -196°C is analogous to lunar PSRs. Two weeks is an approximation of the time between sample collection and Earth return for initial Artemis missions. Over this period of time, sample head-space gases will be analyzed using a Universal Gas Analyzer (UGA, a type of mass spectrometer) coupled with a Baratron pressure sensor. After testing, the regolith component of the simulant will be purged of volatiles and preserved for future electron beam and/or FTIR analysis. Experimental Procedure. Volatile-regolith simulants will be produced as an initial homogenous batch; this batch will then be distributed into aliquots (gas chromatography/GC vials or cryo vials), ensuring that each sample has the same starting composition and conditions [Fig. 1]. In addition to the “full” simulant shown in Table 1, less complex simulant compositions will be used as baseline and control samples [Table 2]. Aliquots will be produced in triplicate for each simulant composition, storage temperature, and date of sampling. Headspace gases in all Day 0 samples will be analyzed by the UGA immediately. Cold storage samples for future analytical days will be placed in freezers appropriate to their target temperatures (-20°C, -80°C, -196°C). For ambient-temperature samples, regolith and regolith-water samples will be stored in a fume hood, while the full simulant will be stored in a sealed Parr vessel for safety; no other simulants (RWCM/ RWCM+) will be stored at ambient temperature for this test. Samples will be analyzed by UGA in this manner on each Analysis Day outlined in Table 2. Analytical Data. The UGA measures the partial pressures in a single sample aliquot over a set mass range of 0-105 atomic mass units (AMU) [Figure 2]; this set range was selected to slightly exceed the mass of the highest-mass expected reaction product (H2SO4). The Baratron complements the UGA by measuring the total pressure in the headspace of a sample vial. Coupled together, the quantitative abundances of gases will be monitored throughout the test. UGA analyses of the triplicate samples for each storage temperature, day, and simulant composition will be averaged, and standard deviations for each will be calculated. The compositions of starting species (shown in Table 1) will be characterized as a function of time, and the presence of any new compounds (reaction products) will be monitored as well. Total pressures will be recorded for each sample analysis, and any samples that show signs of leakage (e.g., a significant reduction in pressure or simulant volatiles) will be discarded. Anticipated Results. Testing is planned to begin in January 2022. The resulting data will allow compositional and phase changes in the volatile component of the simulants to be determined. Both the reduction in initial compounds and the addition of reaction products are expected to be observed. In addition, the relative efficacy of the different temperatures at pre-serving the initial composition of the simulants will be quantified. Finally, the regolith component of each sample will be argon-purged and stored in a controlled environment for future laboratory analysis. Compositional and morphological changes in the regolith are expected for samples above 0°C. This test will be repeated three times over the course of 2022. Understanding the effect of temperature on both the volatile and regolith components of analog lunar materials will allow requirements for a cold stowage freezer to be developed. The implementation of cold stowage for lunar polar missions will maximize the preservation of returned samples, enabling ground-breaking lunar and Solar System volatiles science for decades to come.

J L Mitchell↗

Revisiting Five Years of CASMI Contests with EPA Identification Tools

Software applications for high resolution mass spectrometry (HRMS)-based non-targeted analysis (NTA) continue to enhance chemical identification capabilities. Given the variety of available applications, determining the most fit-for-purpose tools and workflows can be difficult. The Critical Assessment of Small Molecule Identification (CASMI) contests were initiated in 2012 to provide a means to evaluate compound identification tools on a standardized set of blinded tandem mass spectrometry (MS/MS) data. Five CASMI contests have resulted in recommendations, publications, and invaluable datasets for practitioners of HRMS-based screening studies. The US Environmental Protection Agency’s (EPA) CompTox Chemicals Dashboard is now recognized as a valuable resource for compound identification in NTA studies. However, this application was too new and immature in functionality to participate in the five previous CASMI contests. In this work, we performed compound identification on all five CASMI contest datasets using Dashboard tools and data in order to critically evaluate Dashboard performance relative to that of other applications. CASMI data was accessed via the CASMI webpage and processed for use in our spectral matching and identification workflow. Relative to applications used by former contest participants, our tools, data, and workflow performed well, placing more challenge compounds in the top five of ranked candidates than did the winners of three contest years and tying in a fourth. In addition, we conducted an in-depth review of the CASMI structure sets and made these reviewed sets available via the Dashboard. Our results suggest that Dashboard data and tools would enhance chemical identification capabilities for practitioners of HRMS-based NTA.

97 MATHEMATICS AND COMPUTING↗

Dispersion and Lifetime of the SO2 Cloud from the August 2008 Kasatochi Eruption

Hemispherical dispersion of the SO2 cloud from the August 2008 Kasatochi eruption is analyzed using satellite data from the Ozone Monitoring Instrument (OMI) and the Goddard Trajectory Model (GTM). The operational OMI retrievals underestimate the total SO2 mass by 20-30% on 8-11 August, as compared with more accurate offline Extended Iterative Spectral Fit (EISF) retrievals, but the error decreases with time due to plume dispersion and a drop in peak SO2 column densities. The GTM runs were initialized with and compared to the operational OMI SO2 data during early plume dispersion to constrain SO2 plume heights and eruption times. The most probable SO2 heights during initial dispersion are estimated to be 10-12 km, in agreement with direct height retrievals using EISF algorithm and IR measurements. Using these height constraints a forward GTM run was initialized on 11 August to compare with the month-long Kasatochi SO2 cloud dispersion patterns. Predicted volcanic cloud locations generally agree with OMI observations, although some discrepancies were observed. Operational OMI SO2 burdens were refined using GTM-predicted mass-weighted probability density height distributions. The total refined SO2 mass was integrated over the Northern Hemisphere to place empirical constraints on the SO2 chemical decay rate. The resulting lower limit of the Kasatochi SO2 e-folding time is approx.8-9 days. Extrapolation of the exponential decay back in time yields an initial erupted SO2 mass of approx.2.2 Tg on 8 August, twice as much as the measured mass on that day.

Krotkov, N. A.↗

Quantum Chemical Computation of Omicron Mutations Near Cleavage Sites of the Spike Protein

The attachment of the spike protein in SARS-CoV-2 to host cells and the initiation of viral invasion are two critical processes in the viral infection and transmission in which the presence of unique furin (S1/S2) and TMPRSS2 (S2') cleavage sites play a pivotal role. We provide a detailed analysis of the impact of the BA.1 Omicron mutations vicinal to these cleavage sites using a novel computational method based on the amino acid–amino acid bond pair unit (AABPU), a specific protein structural unit as a proxy for quantifying the atomic interaction. Our study is focused mainly on the spike region between subdomain 2 (SD2) and the central helix (CH), which contains both S1/S2 and S2' cleavage sites. Based on ab initio quantum calculations, we have identified several key features related to the electronic structure and bonding of the Omicron mutations that significantly increase the size of the relevant AABPUs and the positive charge. These findings enable us to conjecture on the biological role of Omicron mutations and their specific effects on cleavage sites and identify the principles that can be of some value in analyzing new variants.

60 APPLIED LIFE SCIENCES↗

Monitoring physical and chemical parameters of Delaware Bay waters with an ERTS-1 data collection platform

The author has identified the following significant results. Evaluation of the probe performances during the initial phase indicates that the dissolved oxygen sensor available as part of the package is not sufficiently reliable for long term operation. The turbidity probe requires frequent visits to the site to maintain it in proper operating condition. The cost of these visits would have to be weighed against the information obtained. The conductivity/salinity, temperature, pH, and depth indicators have worked extremely well over the course of the study. Monthly cleanings would maintain all these probes in top operating condition. Currently the accuracy of each measurement returned via satellite is being compared to the accuracy of the probe reading and water samples analyzed in the laboratory.

Klemas, V.↗

Implications of AAOE observations for proposed chemical explanations of the seasonal and interannual behavior of Antarctic ozone

Model simulations were used to investigate the seasonal and interannual behavior of ozone for different choices of initial odd nitrogen concentration in July and different assumptions on the heterogeneous reactions, with particular consideration given to the possible contribution of chlorine chemistry to the ozone hole phenomenon. The numerical experiments were selected based on the simulations of the observed trace gas concentrations during the Airborne Antarctic Ozone Experiment in 1987. In all cases considered, the catalytic cycle associated with the formation and photolysis of Cl2O2 could account for more than half of the photochemical removal of O3 within the Antarctic vortex through mid-September. The reaction of BrO with ClO, which accounts for 15-20 percent of O3 removal in the same period, tends to play a more important role toward the end of September, when the concentration of ClO is expected to decrease. No simple relationship was found between the increase in chlorine lavel and the interannual decrease in Antarctic O3.

Ko, M. K. W.↗

Computer simulation of initial events in the biochemical mechanisms of DNA damage

Understanding the systematic and quantitative correlation between the physical events of energy deposition by ionizing radiation and the ensuing chemical and biochemical processes leading to DNA damage is one of the goals in radiation research. Significant progress has been made toward achieving the stated goal by using theoretical modeling techniques. These techniques are strongly dependent on computer simulation procedures. A review of such techniques with details of various stages of simulation development, including a comparison with available experimental data, is presented in this article.

Non-NASA Center↗

Bimodal star formation - Constraints from the solar neighborhood

The chemical evolution resulting from a simple model of bimodal star formulation is investigated, using constraints from the solar neighborhood to set the parameters of the initial mass function and star formation rate. The two modes are an exclusively massive star mode, which forms stars at an exponentially declining rate, and a mode which contains stars of all masses and has a constant star formation rate. Satisfactory agreement with the age-metallicity relation for the thin disk and with the metallicity structure of the thin-disk and spheroid stars is possible only for a small range of parameter values. The preferred model offers a resolution to several of the long-standing problems of galactic chemical evolution, including explanations of the age-metallicity relation, the gas consumption time scale, and the stellar cumulative metallicity distributions.

Wyse, Rosemary F. G.↗

Confident detection of doubly ionized thorium in the extreme Ap star CPD-62° 2717

Despite the Universe containing primordial thorium (Th) of sufficient abundance to appear in stellar spectra, detection of Th has to date been tentative and based on just a few weak and blended lines. Here, we present convincing evidence not only for the first Th detection in a magnetic chemically peculiar Ap star but also for the first detection of Th iii in a stellar spectrum. CPD-62° 2717 was initially recognized as a highly magnetized Ap star due to resolved magnetically split lines captured in H-band spectra from the SDSS/APOGEE survey. The star was subsequently pinpointed as extraordinarily peculiar when careful inspection of the H-band line content revealed the presence of five lines of Th iii, none of which are detected in the other ∼1500 APOGEE-observed Ap stars. Follow-up with the VLT + UVES confirmed a similarly peculiar optical spectrum featuring dozens of Th iii lines, among other peculiarities. Unlike past claims of Th detection, and owing to high-resolution observations of the strong (∼8–12 kG) magnetic field of CPD-62° 2717, the detection of Th iii can in this case be supported by matches between the observed and theoretical magnetic splitting patterns. Comparison of CPD-62° 2717 to stars for which Th overabundances have been previously reported (e.g. Przybylski’s Star) indicates that only for CPD-62° 2717 is the Th detection certain. Along with the focus on Th iii, we use time series measurements of the magnetic field modulus to constrain the rotation period of CPD-62° 2717 to ∼4.8 yr, thus establishing it as a new example of a superslowly rotating Ap star.

79 ASTRONOMY AND ASTROPHYSICS↗

Effect of void positioning on the detonation sensitivity of a heterogeneous energetic material

We show although it is well-established that voids profoundly influence the initiation and reaction behaviors of heterogeneous energetic materials such as polymer-bonded explosives (PBX) and propellants, there has been little study of how void location in different constituents in the microstructures of such materials affect the macroscale behavior. Here, we use three-dimensional (3D) mesoscale simulations to study how void placement within the reactive grains versus the polymer binder influences the shock-to-detonation transition (SDT) in a polymer-bonded explosive. The material studied here has a microstructure comprised of 75% PETN (pentaerythritol tetranitrate) grains and 25% HTPB (hydroxyl-terminated polybutadiene) polymer binder by volume. Porosities up to 10% in the form of spherical voids distributed in both the grains and polymer are considered. An Arrhenius reactive burn relation is used to model the chemical kinetics of the PETN grains under shock loading, thereby resolving the heterogeneous detonation behavior of the PBX. The influence of void location on the shock initiation sensitivity of the material is quantitatively ranked by comparing the predicted run distance to detonation (RDD) for each sample. The analysis includes inherent quantification of uncertainties arising from the stochastic variations in the microstructure morphologies and void distributions by using statistically equivalent microstructure sample sets (SEMSS), leading to probabilistic formulations for the RDD as a function of shock pressure. The calculations reveal that the location of voids in the composite microstructure significantly affects the RDD. Specifically, voids exclusively within the grains cause the PBX to be more sensitive (having shorter RDD) than voids in the polymer binder. Unique probabilistic relationships are derived to map the probability of observing RDD for each void location material case, allowing for prediction of initiation behavior anywhere in the shock pressure – RDD space. These findings agree with trends reported in the literature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Manned Mars Explorer project: Guidelines for a manned mission to the vicinity of Mars using Phobos as a staging outpost; schematic vehicle designs considering chemical and nuclear electric propulsion

The Manned Mars Explorer (MME) project responds to the fundamental problems of sending human beings to Mars in a mission scenario and schematic vehicle designs. The mission scenario targets an opposition class Venus inbound swingby for its trajectory with concentration on Phobos and/or Deimos as a staging base for initial and future Mars vicinity operations. Optional vehicles are presented as a comparison using nuclear electric power/propulsion technology. A Manned Planetary Vehicle and Crew Command Vehicle are used to accomplish the targeted mission. The Manned Planetary Vehicle utilizes the mature technology of chemical propulsion combined with an advanced aerobrake, tether and pressurized environment system. The Crew Command Vehicle is the workhorse of the mission performing many different functions including a manned Mars landing, and Phobos rendezvous.

Nolan, Sean↗

The occurrence and impact of carbon-oxygen shell mergers in massive stars

In their final stages before undergoing a core-collapse supernova, massive stars may experience mergers between internal shells where carbon (C) and oxygen (O) are consumed as fuels for nuclear burning. This interaction, known as a C-O shell merger, can dramatically alter the internal structure of the star, leading to peculiar nucleosynthesis and potentially influencing the supernova explosion and the propagation of the subsequent supernova shock. Our understanding of the frequency and consequences of C-O shell mergers remains limited. This study aims to identify, for the first time, early diagnostics in the stellar structure that lead to C-O shell mergers in more advanced stages. We also assess their role in shaping the chemical abundances in the most metal poor stars of the Galaxy. We analyzed a set of 209 stellar evolution models available in the literature, with different initial progenitor masses and metallicities. We then compared the nucleosynthetic yields from a subset of these models with the abundances of odd-Z elements in metal-poor stars. We find that the occurrence of C-O shell mergers in stellar models can be predicted with a good approximation based on the outcomes of the central He burning phase, specifically, from the CO core mass (M CO ) and the 12 C central mass fraction (X C12 ): 90% of models with a C-O merger have X C12 <0.277 and M CO <4.90 M ⊙ , with average values of M CO = 4.02 M ⊙ and X C12 = 0.176. The quantities X C12 and M CO are indirectly affected from several stellar properties, including the initial stellar mass and metallicity. Additionally, we confirm that the Sc-rich and K-rich yields from models with C-O mergers would solve the long-standing underproduction of these elements in massive stars. Our results emphasize the crucial role of C-O shell mergers in enriching the interstellar medium, particularly in the production of odd-Z elements. This highlights the necessity of further investigations to refine their influence on presupernova stellar properties and their broader impact on Galactic chemical evolution.

79 ASTRONOMY AND ASTROPHYSICS↗

Leveraging operational information from wastewater injection wells to evaluate CO 2 injection performance for carbon storage applications in the Appalachian Basin

Abstract Geologic parameters, geophysical logging, injection testing, and operational metrics from wastewater injection wells were integrated to develop a preliminary design of a carbon storage facility in the Appalachian Basin. A scattered group of 10–20 commercial wastewater injection wells dispose off produced water from oil and gas wells in the region, utilizing a sequence of stacked deep saline formations for injection zones. These wastewater injection wells provide practical benchmarks for understanding the feasibility of carbon dioxide (CO 2 ) storage. Geologic models were developed based on characterization data from the wastewater injection wells. Reservoir simulations were calibrated according to injection testing and operational data from the wastewater injection wells. Long‐term operational data on injection flow rates and pressures measured in the wastewater injection wells were especially useful to evaluate the performance of carbon storage applications. The simulations were used to estimate injection pressures, radius of CO 2 saturation, and pressure response for industrial scale CO 2 storage applications. Results were also used to provide a design basis in terms of number of injection wells, well spacing, area of review, injection system components, monitoring plan, and CO 2 pipeline distribution system. The analysis demonstrates that there is sufficient injectivity in the deep saline formations in the west‐central Appalachian Basin to store commercial volumes of anthropogenic CO 2 . The geologic system appears suitable for supporting CO 2 injection rates of 0.5–1.0 million metric tons per year at injection pressures below formation fracture pressure in a single well. The long‐term operational data of wastewater injection wells within the study area suggested a lower permeability‐thickness values than indicated by initial reservoir tests. A workflow for developing realistic permeability values for input into reservoir simulations is presented. © 2020 Society of Chemical Industry and John Wiley & Sons, Ltd.

Valluri, Manoj↗

Lattice Boltzmann simulation of the dissolution of slag in alkaline solution using real-shape particles

Highlights: • A dissolution numerical model was proposed to capture the real dissolution kinetics of slag in alkaline solution. • The log forward dissolution rate of Si was described as a function of NBO/T and solution pH. • A threshold solid volume fraction of 0.688 was found for a voxel in 3D, 63.8% larger than that for a pixel in 2D. • The proposed dissolution numerical model provides a reliable alternative to study the dissolution kinetics of slag. A dissolution numerical model was proposed in this study to capture the real dissolution kinetics of slag in alkaline solution. It consists of three modules, i.e. (i) simulation of the initial particle parking structure of slag in alkaline solution using real-shape particles of slag, (ii) simulation of the chemical reactions between slag and solution based on the transition state theory, and (iii) simulation of the physical transport of aqueous ions using the lattice Boltzmann method. This dissolution numerical model was verified using experimental results, showing reasonable accuracy. After verification, the dissolution numerical model was implemented to study the influences of temperature and particle shape using a proper recipe of slag in alkaline solution. This recipe was designed to avoid solid phase precipitation or gel formation via thermodynamic analysis. The simulation results showed faster dissolution kinetics of slag when using higher temperatures and more irregular particle shapes.

36 MATERIALS SCIENCE↗