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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

IM3/HyperFACETS Thermodynamic Global Warming (TGW) Simulation Datasets

Publication For a thorough description of the methods, see the peer-reviewed paper: Jones, A.D., Rastogi, D., Vahmani, P. et al. Continental United States climate projections based on thermodynamic modification of historical weather. Sci Data 10, 664 (2023). https://doi.org/10.1038/s41597-023-02485-5 Overview The IM3 / HyperFACETS climate simulations provide 40-year historical (1980-2019) as well as four 80-year future simulations (2020-2099) over the U.S. The future simulations are split into near (2020-2059) and far future (2060-2099) segments. The future scenarios span a range of plausible changes in future climate (both Global Circulation Model (GCM) and Representative Concentration Pathways/Shared Socioeconomic Pathway (RCP/SSP) dimensions). The simulations provide climate variables with high spatiotemporal resolution (25 hourly variables and 207 3-hourly variables at 12 km2). The datasets are generated using dynamical downscaling with the WRF (Weather Research and Forecasting) model (version 4.2.1) and therefore preserve physical consistency across variables. WRF is a state-of-the-art, fully compressible, non-hydrostatic, mesoscale numerical weather prediction model. WRF is coupled with an urban canopy model (UCM), which resolves urban surfaces. The future scenarios were developed using a thermodynamic global warming approach where past events are replayed under a range of future warming conditions. These scenarios therefore provide a perspective on potential increases in extreme event intensity, geographic scope, and duration, with previously non-extreme conditions potentially crossing new thresholds to be considered extreme by today's standards. This approach is not intended to estimate future changes in extreme event frequency that might result from changes in large-scale atmospheric dynamics. This dataset has NOT been bias corrected. A bias corrected version of selected variables is under development and will be released here when available. Scenarios Files Data for each scenario is provided in weekly NetCDF files. 25 variables are available at hourly resolution, and 207 variables are available at three-hourly resolution. Spatial resolution is 12km and spans the conterminous United States (CONUS), including some areas of Canada and Mexico, resulting in a grid of 424 by 299 cells. The spatial projection is a Lambert Conformal Conic with the following proj-string: "+proj=lcc +lat_0=40.0000076293945 +lon_0=-97 +lat_1=30 +lat_2=45 +x_0=0 +y_0=0 +R=6370000 +units=m +no_defs". The available scenarios and simulation periods are listed below: historical | 1980 - 2019 rcp45cooler | 2020 - 2059 rcp45cooler | 2060 - 2099 rcp45hotter | 2020 - 2059 rcp45hotter | 2060 - 2099 rcp85cooler | 2020 - 2059 rcp85cooler | 2060 - 2099 rcp85hotter | 2020 - 2059 rcp85hotter | 2060 - 2099 * The first year (1979, 2019, and 2059) of data within each scenario represents a model warmup period and should not be used. These are located in the `spinup_files` directory. Historical year 2020 is considered an extra year of data beyond the simulation period and can be found in the `additional_files` directory. For information on specific variables and a more in-depth discussion of methodology, please refer to the data landing page at https://tgw-data.msdlive.org. Delta Warming Files The global and CONUS warming deltas for each scenario are provided in degrees Celsius annually and monthly. Restart Files Yearly restart files are provided for each scenario which can be used to restart the WRF model at a particular point in time. Spinup Files The first year of data within each simulation period represents a model warmup period and should not be used. The files are provided here for the sake of reproducibility. Additional Files Additional years of data are provided as an extension of the historic simulation.

Jones, Andrew D.↗
DOE OSTI2022

Calculating adsorption isotherms using the two-phase thermodynamic method and molecular dynamics simulations

We describe the calculation of adsorption isotherms from molecular dynamics simulations based on the two-phase thermodynamic (2PT) model. The 2PT model developed for bulk fluid phases treats the gas-like components as hard spheres (HSs), which correctly recovers the limiting behaviors of unconfined fluids. We showed that this treatment, however, does not always lead to the correct zero-loading behavior in strongly confining systems. For methane adsorption into zeolite MFI, the HS reference state underestimates entropy by up to 20% at low loadings and leads to an order-of-magnitude increase in the adsorption onset pressure. To fix these issues, we propose the use of ideal adsorbed gas (IAG) as the gas reference model, the properties of which can be computed using the Widom insertion method on an empty adsorbent. We further describe three routes to compute adsorption isotherms from the Helmholtz free energy at different loadings. Comparing against established Monte Carlo (MC) methods, we found that the adsorption isotherms obtained using the IAG reference state agrees to within 40%, which corresponds to deviations of <5% in adsorption free energy. The isotherms calculated using the HS reference state underestimate the adsorption uptake at low to medium loadings in strongly confining systems, but its accuracy improves at higher loadings and as the pore size increases relative to the sorbate diameter. The methods described here provide an alternative approach for computing adsorption isotherms when MC simulations in an open ensemble are undesirable and enable a direct comparison of computed adsorption thermodynamics with experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Thermo4PFM: Facilitating Phase-field simulations of alloys with thermodynamic driving forces

Phase-field modeling is a popular front-tracking approach used to model solidification. Its time-evolution equations are often coupled to alloy composition and/or thermal diffusion in high-resolution multiphysics approaches. Materials thermodynamic properties tabulated in CALPHAD databases can be used for phase-field modeling to parameterize bulk energies of alloys. In addition, they can be naturally integrated into models such as the Kim-Kim-Suzuki (KKS) model where driving forces depend on the differences between chemical potentials of co-existing phases. In that case, a small system of coupled nonlinear equations needs to be solved at every point in space where the phase-field order parameter is to be updated and evolved in time. Here we present Thermo4PFM, a solver for the KKS equations for binary and ternary alloys, with two or three phases, and parameterized with CALPHAD models. Thermo4PFM is open source, written in C++, and can take advantage of Graphics Processing Units (GPU) accelerators. Using OpenMP offload capabilities for C++ classes, an excellent performance is demonstrated on GPU using the LLVM compiler. CALPHAD data is read from simple JSON files using an open source parser from the boost library.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Toward an improved nonlocal thermodynamic equilibrium model for more predictive simulations of ignition scale hohlraums

Recently, nonlocal thermodynamic equilibrium (NLTE) modeling has been identified as the primary reason for discrepant predictions of the peak neutron production time in indirectly driven inertial confinement fusion (ICF) platforms. It has also been observed that predictions of collisional excitation rates differ by as much as 50% from measurements. Theoretical uncertainties in dielectronic recombination rates have also been posited as possibly contributing to errors in NLTE predictions. This work examines the impact of multipliers on collisional excitation and dielectronic recombination rates on simulations of a directly driven gold sphere and an indirect drive ICF implosion. It is found that multipliers on the collisional excitation rates have a strong impact on radiant intensity and electron temperature and a weaker impact on ionization state, whereas multipliers on dielectronic recombinations rates strongly impact ionization state with a smaller impact on radiant intensity and electron temperature. A self-consistent NLTE model which places multipliers on differing transitions, as motivated by experimental measurements and more detailed atomic physics predictions, improves agreement but does not completely eliminate discrepancies with measurements of the radiant intensity within the 2–4 keV spectral range.

Farmer, W. A. [Lawrence Livermore National Laborat↗
DOE OSTI2026

How Frequent Will the Rarest Daily Rainfall Records of Hurricane Ida’s Remnants Be in the Future?

Abstract Gaining continued insights into the impact of global warming on the occurrence of hurricane-associated intense record downpours is essential for building climate resilient communities. This study investigates projected future changes in extreme rainfall over the Northeast United States, as represented by extreme daily amounts during Hurricane Ida in 2021. We used historical control simulations of Weather Research and Forecasting (WRF) Model generated from 40 years of weather events (1980–2014, 12 km) forced by the fifth generation European Centre for Medium-Range Weather Forecasts atmospheric reanalysis. These simulations are thermodynamically modified (2060–2100) via an imposed warming for the high-emission scenario of shared socioeconomic pathway (SSP585) from a range of general circulation models. Ground observations from the Global Historical Climatology Network (1950–2014) and WRF simulations (historical, 1980–2014, and future, 2060–2100) are integrated into a nonstationary generalized extreme value (GEV) framework to assess the frequency of Ida’s heaviest daily rain rates under the SSP585 scenario. Results show that Ida’s daily maximum rainfall recorded at different observation locations was higher than the single highest September daily maximum observed (1950–2014) for 5 out of 17 stations (∼30% of the stations). Ida-like extreme daily rain rates are projected to be, on average, more than 2 times more likely to occur at the end of the century in the simulations (with some regions as high as 5 times). This work demonstrates that integrating a high-resolution atmospheric model’s present-day and thermodynamically modified future simulations along with ground observations, within a nonstationary statistical framework, is crucial for understanding changing characteristics of extreme weather events. Significance Statement Daily scale extreme precipitation is expected to become more frequent and severe, as evidenced by observations and model simulations. While it is important to investigate how these intensifying heavy rainfall events affect current engineering standards, fewer studies have contextualized how warming impacts the most extreme rainfall from a single storm event relative to historical heavy downpours. In this study, we focused on the daily extreme rainfall associated with the extratropical transition of Hurricane Ida (2021), particularly over the northeastern United States—some of which exceeded the commonly used hydrologic design criteria for a 100-yr storm. Using a high-resolution atmospheric model simulation, we investigated how continued warming may influence the frequency of such daily rain rates. Under a high-emission scenario, these events are projected to become up to 5 times more likely at the end of the twenty-first century.

Dollan, Ishrat J↗
DOE OSTI2022

Molecular simulation of the structural and thermodynamic properties of n-alkane/brine interfacial systems with nonionic surfactants

All-atom molecular dynamics (MD) simulations are used to study the structural and thermodynamic properties of water + n-heptane interfacial systems in the presence of salinity (NaCl, NaI, KCl, and KI) and two different nonionic surfactants. Excellent qualitative and quantitative agreement with interfacial tension experimental data is obtained, but this requires applying a charge scaling factor to the ionic species, suggesting the likely role of polarizability effects. Tensoactive behavior is observed for the NaI and KI systems, coinciding with layering of the iodide species near the interface. Further, there are significant interaction differences between the surfactants and the different ionic species, but the structural and thermodynamic behavior of the surfactant molecules is relatively unaffected by the specific salt species. Our analysis suggest that the surfactant-surfactant interactions play a critical role in determining the interfacial behavior, with a much smaller impact associated with the composition of the brine phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Thermodynamic modeling of the Ti-Nb-Sn system and its preliminary applications in aging precipitation and solidification simulations

Abstract Gasping the thermodynamic and phase diagram of the materials being studied is essential for further guiding the development process, like composition design, heat treatment optimization and so on. Nb and Sn are common alloying elements in Ti-based biomedical alloys. In this work, the Ti-Nb-Sn system has been thermodynamically assessed based on experimental phase equilibria. A self-consistent thermodynamic description for the Ti-Nb-Sn system including two ternary compounds Ti 3 Nb 3 Sn 2 and Ti 3 NbSn has been obtained. Based on the comparison between the calculated and experimental phase equilibria, the reliability of the presently obtained thermodynamic description has been verified. The influence of Nb and Sn contents on the precipitation temperature and amount of hcp α -Ti phase in bcc β -(Ti, Nb) has been investigated based on thermodynamic calculations. Results show that the increase of Nb or Sn content in Ti-based alloys would significantly reduce the precipitation amount and transformation temperature of hcp α -Ti phase in bcc β -(Ti, Nb) and the influence of Nb content is more effective than that of Sn. The solidified phases in several as-cast alloys have been thermodynamically predicted based on Scheil solidification simulations. The presently developed thermodynamic description of the Ti-Nb-Sn system can serve as a sub-ternary one in the thermodynamic database for multicomponent Ti-based biomedical alloys.

Peng, Yingbiao↗
DOE OSTI2021

Radiative Forcing of Nitrate Aerosols From 1975 to 2010 as Simulated by MOSAIC Module in CESM2-MAM4

In this work, we incorporate the Model for Simulating Aerosol Interactions and Chemistry (MOSAIC) module in the Community Earth System Model version 2 (CESM2) Community Atmosphere Model Version 6 with interactive chemistry (CAM6-chem), and couple it with the four mode version of the Modal Aerosol Module (MAM4). The MOSAIC module is used to simulate the thermodynamics of the gas-aerosol mass exchange, with a special focus on simulating nitrate aerosol. By comparing against ground and satellite observations, we found that the MOSAIC/MAM4 scheme performs reasonably well in simulating spatiotemporal distributions of aerosols, including nitrate aerosol. We conducted a series of model experiments with and without nitrate aerosols, and examined the radiative effect (RE) associated with nitrate aerosols in 1975, 2000, and 2010, and accessed the radiative forcing (RF) of nitrate aerosols between the present day and pre-industrial periods. Comparing with the nitrate aerosol RE, we predicted relatively small RF of anthropogenic nitrate aerosol from aerosol-radiation interactions (RF ari : -0.014 W m -2 ) and large RF from aerosol-cloud interactions (RF aci : -0.219 W m -2 ). Regional signatures of nitrate RE/RF are noticeable and important: for instance, very small changes in RE ari in Europe and USA, but 2.8–3 times increases in RE ari in India and China from 1975 to 2010, while RE aci /RF aci in China is a warming effect due to the competing effect between sulfate and nitrate aerosols as cloud condensation nuclei.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

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↗
DOE OSTI2025

Comparison of CERES SYN1deg Radiative Fluxes with Those Derived from Observations at the ARM ENA Site

Profiles of radiative fluxes simulated from thermodynamic and cloud observations made at the Atmospheric Radiation Measurement (ARM) eastern North Atlantic (ENA) site for a 6-yr period are termed as ENARad. ENARad radiative fluxes are compared to those from the Clouds and the Earth’s Radiant Energy System (CERES) 1°-resolution synoptic product (SYN1deg)-simulated radiative flux profiles as well as the CERES instrument observed top-of-the-atmosphere (TOA) fluxes and ground site broadband radiometer measurements. Monthly average differences between ENARad and surface radiometer reported fluxes and differences between ENARad, SYN1deg, and observed fluxes at TOA were statistically insignificant. SYN1deg significantly overestimated surface downwelling shortwave flux by 12 ± 52 W m −2 and surface downwelling longwave flux by 5 ± 20 W m −2 on monthly time scales. Such overestimations were traced to a moister and warmer subcloud layer, a drier cloud layer, and a moister and colder above-cloud-free troposphere in the ancillary thermodynamic and cloud properties used by SYN1deg than observed. Similarly, low-cloud coverage, boundaries, and liquid water paths utilized by SYN1deg were also significantly higher than observed. Intramodel differences in the hourly values of shortwave fluxes exceeded 100 W m−2 at the TOA and the surface. These differences were also due to inaccuracies in the representation of low-cloud properties within the SYN1deg product relative to those determined by ENA ARM instrumentation and used as ENARad ancillary data. Results presented are relevant to investigations employing the CERES SYN1deg data product, studies that estimate radiative fluxes from surface-based or satellite-borne observations, and comparative analyses of radiative fluxes derived using different methodological approaches.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Efficient data-driven models for prediction and optimization of geothermal power plant operations

Increasing the capacity of geothermal energy as a renewable resource calls for development and deployment of efficient control and optimization technologies for geothermal power plants. A data-driven prediction and optimization model is presented as a cost-effective and efficient alternative to physics-based approach. The model predicts power output and operational cost by propagating the influence of control and disturbance variables within an artificial neural network (ANN). Numerical experiments with simulated and field data from a real geothermal power plant are first used to demonstrate the prediction performance of the ANN model. The model is then adopted to maximize the net predicted power production by automatically adjusting the working fluid circulation rate. The optimization performance of the model in evaluated using a thermodynamic flowsheet simulation model. The workflow is applied to model and control the effect of ambient temperature on an air-cooled binary cycle power plant, which is complex and costly to perform using a physics-based predictive model. As a result, the performance of the method is demonstrated by applying it to both simulated and field datasets from a binary cycle geothermal power plant.

15 GEOTHERMAL ENERGY↗
DOE OSTI2025

CASM Monte Carlo: Calculations of the thermodynamic and kinetic properties of complex multicomponent crystals

Monte Carlo techniques play a central role in statistical mechanics approaches that connect macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo techniques for the study of multicomponent crystalline materials within the Clusters Approach to Statistical Mechanics (CASM) software suite, and demonstrates their use in model systems to calculate free energies and kinetic coefficients, study phase transitions, and construct phase diagrams from first principles. Many crystal structures are complex, with multiple sublattices occupied by differing sets of chemical species, along with the presence of vacancies or interstitial species. This imposes constraints on concentration variables, the form of thermodynamic potentials, and the values of kinetic transport coefficients. The framework used by CASM to formulate thermodynamic potentials and kinetic transport coefficients accounting for arbitrarily complex crystal structures is presented and demonstrated with examples of increasing complexity. Additionally, an overview of the capabilities of the CASM software specific to Monte Carlo methods is given, and a new CASM software package is introduced, casm-flow, which helps automate the setup, submission, management, and analysis of Monte Carlo simulations.

Cluster expansion↗
DOE OSTI2025

Thermodynamic consistency and fluctuations in mesoscopic stochastic simulations of reactive gas mixtures

It is essential that mesoscopic simulations of reactive systems reproduce the correct statistical distributions at thermodynamic equilibrium. By considering a compressible fluctuating hydrodynamics (FHD) simulation method of ideal gas mixtures undergoing reversible reactions described by the chemical Langevin equations, we show that thermodynamic consistency in reaction rates and the use of instantaneous temperatures for the evaluation of reaction rates is required for fluctuations for the overall system to be correct. We then formulate the required properties of a thermodynamically consistent reaction (TCR) model. As noted in the literature, while reactions are often discussed in terms of forward and reverse rates, these rates should not be modeled independently because they must be compatible with thermodynamic equilibrium for the system. Using a simple TCR model where each chemical species has constant heat capacity, we derive the explicit condition that the forward and reverse reaction rate constants must satisfy in order for the system to be thermodynamically consistent. We perform equilibrium and non-equilibrium simulations of ideal gas mixtures undergoing a reversible dimerization reaction to measure the fluctuational behavior of the system numerically. We confirm that FHD simulations with the TCR model give the correct static structure factor of equilibrium fluctuations. For the statistically steady simulation of a gas mixture between two isothermal walls with different temperatures, we show using the TCR model that the temperature variance agrees with the corresponding thermodynamic-equilibrium temperature variance in the interior of the system, whereas noticeable deviations are present in regions near walls, where chemistry is far from equilibrium.

Polimeno, Matteo [University of California, Merced↗
DOE OSTI2023

Validity of path thermodynamic description of reactive systems: Microscopic simulations

Traditional stochastic modeling of reactive systems limits the domain of applicability of the associated path thermodynamics to systems involving a single elementary reaction at the origin of each observed change in composition. An alternative stochastic modeling has recently been proposed to overcome this limitation. These two ways of modeling reactive systems are in principle incompatible. Here, the question thus arises about choosing the appropriate type of modeling to be used in practical situations. In the absence of sufficiently accurate experimental results, one way to address this issue is through the microscopic simulation of reactive fluids, usually based on hard-sphere dynamics in the Boltzmann limit. In this paper, we show that results obtained through such simulations unambiguously confirm the predictions of traditional stochastic modeling, invalidating a recently proposed alternative.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Phase evolution and mechanical performance of an ettringite-based binder during hydrothermal aging

Little is known about the performance of ettringite-based binders in hydrothermal conditions. This investigation aims to gain insights into the phase evolution and corresponding mechanical performance of an ettringite-based binder considering crystallization pressure caused by late-reaction products. Additionally, the role of fiber reinforcement on the strength retention of the binder was investigated. When aged at an elevated temperature under water-saturated conditions, hard-burned MgO hydrated to form brucite. The precipitation and growth of the brucite crystals led to a crystallization pressure of approximately 200 MPa calculated using thermodynamic modelling. Damage was observed after 4 months of aging with cracks in the microstructure and eventually a failure at the macro scale. Ettringite remained stable at 60 °C due to the water-saturated conditions. Polypropylene fiber delayed crack propagation and thus reduced the damage caused by crystallization pressure. The fiber improved the flexural performance of composite attaining deflection-hardening behavior regardless of aging conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Solvent Phase Optimizations Improve Correlations with Experimental Stability Constants for Aqueous Lanthanide Complexes

Stability constants provide insight into ion complexation in water. While computational studies have been shown to model the energy of the complexation successfully using a thermodynamic cycle approach, it does not extend to calculating the stability constants for 1:1 lanthanide to ligand complexes in solution. Using B3LYP and 6-31+G* Pople basis with small core effective core potential (ECP) on the lanthanum ion, and a solvent model based on the full solute electron density (SMD) solvation model we computed and compared with previously published stability constants of the ligands: acetate, acetohydroximate, acetylacetonate, methanoate, tropolonate, hydroxide, catecholate, malonate, oxalate, phthalate, and sulfate. The best R 2 values for the thermodynamic cycle can only be determined by separating the mono and divalent ions to achieve an R 2 value of 0.86 and 0.74 for mono and divalent ions, respectively. We show that by optimizing the lanthanide-ligand structures in implicit solvent, we achieve an improved correlation between experimental and computed stability constants of R 2 value of 0.89 for the combined mono and divalent ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Chemical degradation of fly ash blended concrete with the seasonal variation of rainwater in a radioactive waste repository: A thermodynamic modeling approach

Highlights: • The thermodynamic model for the cementitious system was successfully developed. • The chemical degradation of concrete was greatly affected by rainwater types. • Inorganic carbon species in rainwater reduced the chemical resistance of concrete. • The durability of concrete to rainwater decreased with increasing fly ash content. This study presents a long-term degradation behavior of fly ash blended concrete in a vault type low- and intermediate-level radioactive waste (LILW) repository by thermodynamic equilibrium calculations using PHREEQC combined with CEMDATA18 database. Since rainwater plays a predominant role as leachate for the concrete waste container in the repository, the effect of chemical properties of seasonal rainwater on the chemical degradation of concrete was analyzed. In addition, the impact of the blending with fly ash on the chemical degradation was evaluated through a gradual replacement of ordinary Portland cement (OPC) by fly ash. Regardless of the replacement level, autumn rainwater showed the greatest influence on the concrete degradation owing to the presence of inorganic carbon species, which induce the carbonation. The resistance of concrete to chemical degradation by rainwater was persistently reduced due to the decreasing formation of portlandite and calcium silicate hydrate (C-S-H) with increasing replacement level.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Reactions of self-healing agents and the chemical binding of aggressive ions in sea water: Thermodynamics and kinetics

New self-healing agents that can chemically bind seawater ions invading cracked cementitious materials were proposed. The potential of self-healing and binding of seawater ions were investigated by thermodynamic modeling. It was found that CaO-NaAlO{sub 2} and CaO-metakaolin agents can have Cl{sup −}, SO{sub 4}{sup 2−} and Mg{sup 2+} chemically bound by reacting with sea water to form Friedel's salt, Kuzel's salt, ettringite and hydrotalcite. The removal of Cl{sup −} from seawater firstly increased and then decreased with the increase of Ca/Al molar ratio in both agents, while the removal of Mg{sup 2+} and SO{sub 4}{sup 2−} were hardly influenced and approximated 100%. Because NaAlO{sub 2} dissolves and releases Al(OH){sub 4}{sup −} rapidly, precipitates binding Cl{sup −}, SO{sub 4}{sup 2−} and Mg{sup 2+} were formed fast. In comparison, the reaction of metakaolin binding aggressive ions occurred after 3 days. Because of the faster reaction and the capacity to make [Cl{sup −}]/[OH{sup −}] lower in the solution, CaO-NaAlO{sub 2} would be more efficient for self-healing and mitigating reinforcement corrossion than CaO-metakaolin.

36 MATERIALS SCIENCE↗