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Review

Bridging Thermochemical Technology and Ecology: Research Progress on Utilization of Factsage Software for Environmental Applications

by
Hao Li
1,
Hao Wang
1,
Pin Lv
1 and
Hongzhi Ma
1,2,*
1
Department of Environmental Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China
2
Xinjiang Key Laboratory of Clean Conversion and High Value Utilization of Biomass Resources, School of Resource and Environmental Science, Yili Normal University, Yining 835000, China
*
Author to whom correspondence should be addressed.
Appl. Sci. 2024, 14(17), 7784; https://doi.org/10.3390/app14177784
Submission received: 19 June 2024 / Revised: 8 August 2024 / Accepted: 27 August 2024 / Published: 3 September 2024
(This article belongs to the Special Issue New Insights on Environmentally Friendly Materials)
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Abstract

:
Factsage is a robust thermodynamic calculation software that enables simulation and computation of complex multi-component and multi-phase system reactions. It has a variety of application fields such as metallurgy, energy, and environmental domains. This article elucidates the key functionalities of Factsage’s diverse modules, including Equilib, Viscosity, EpH, Reaction, and Phase Diagram modules. Furthermore, it delineates the present usage and research progress of the software in the realms of air pollution, water pollution, and solid waste treatment. By predicting the thermodynamic properties of pollutants, their chemical reactions, and complex phase changes, Factsage provides a critical scientific foundation for environmental decision-making and optimization of waste treatment processes. It showed its greater contributions to environmental protection and sustainable development.

1. Introduction

In recent years, China’s rapid economic development and increasing industrialization have given rise to various complex environmental issues [1,2,3]. To tackle these multifaceted pollution problems, it is necessary to approach them from multiple angles. Interdisciplinary integration is not only the future development trend of environmental engineering but also a critical pathway to achieve innovative solutions and address complex environmental problems [4,5]. Computational thermodynamics offers valuable assistance in steel slag reuse, waste material thermal disposal, and prediction of complex system properties [6,7,8,9]. Therefore, it is important to strengthen its application in the field of environmental engineering, in order to solve existing environmental pollution problems and explore new pathways for waste material reuse [10].
Thanks to advances in computational methods, software, and hardware, thermodynamic software can now accurately simulate and predict the phase equilibrium conditions of various complex multiphase systems [11]. Factsage has emerged as one of the most extensively employed thermodynamic software applications globally, serving universities, and governmental and non-governmental research laboratories [12]. It integrates multiple thermochemical databases and diverse functional calculation programs into a comprehensive and integrated thermochemical calculation software by combining the Fact-Win 3.05 from McGill University in Canada and the Chemsage 4.0 from GTT in Germany [13,14]. Its primary focus was initially on simulating the thermochemistry of pyrometallurgy, thus contributing widely to the metallurgical field [13]. Nevertheless, with technological advancements and software enhancements, backed by experimental verifications, Factsage has demonstrated notable applicability and accuracy beyond metallurgy [15,16], expanding its applications to materials, energy, glass, alloys, and ceramics [17,18,19,20,21]. For instance, in the energy domain, the software can probe the reaction mechanisms of liquid metal batteries, providing a theoretical underpinning for developing novel batteries. In the materials domain, the software can optimize material preparation conditions, thus mitigating pollutant emissions. In the alloy domain, Factsage can evaluate the optimum design values or process variable regions under different constraints in alloy process design, thereby expediting the development of new alloys or processes [20,21,22,23,24].
The Factsage can evaluate and simulate the thermodynamic functions, equilibrium phase diagrams, and multi-components of systems under different states. It can use simple and easy-to-derive mathematical functions to describe the energy behaviors of each phase, the relatively small number of variables are used to define the system’s equilibrium state, and the thermodynamic laws that need to be followed at equilibrium, such as the Gibbs phase rule, which also accelerates the calculation speed [25].
Factsage is capable of providing accurate forecasts and data in a variety of fields, not only due to its computational efficiency, but also the comprehensive and constantly evolving nature of its databases [12,26,27]. Factsage’s databases consist mainly of solution and pure substances databases [27]. The former contain optimized model parameters for the Gibbs energy of solution phases as functions of composition and temperature. The latter contain the properties of stoichiometric compounds (pure substances), either obtained from published experimental data and phase diagram optimizations or taken from standard compilations [12,13]. After years of development, the database of Factsage currently includes: (1) a pure substance database containing 4952 compounds and 7076 phases; (2) an oxide database for multiple elements; (3) a salt database containing pure salts, 27 major cations, and 10 major anions in aqueous solutions; (4) a comprehensive database for substances such as sulfides and alloys; and (5) specific databases for industrial processes such as aluminum electrolysis, papermaking, commercial carbon steels, and fertilizers [28,29,30]. It is these rich and diverse thermodynamic databases that provide a solid foundation for the accurate simulation and precise calculation of Factsage in various industries [31,32]. Due to its fully-equipped and continuously expanding databases, this software has been widely used in the field of environmental protection, such as valuable metal recovery, solid waste heat treatment and so on [33,34].
A variety of software packages are available to assist environmental researchers, including Aspen, Cape-Open to Cape-Open and ProMax [35,36,37]. However, these software focused on process optimization and chemical process simulation. In contrast, Factsage has a clear advantage in multi-phase equilibrium calculations, thanks to its extensive and detailed thermodynamic database. Therefore, Factsage is more appropriate for theoretical investigations of reaction mechanisms (in particular those pertaining to thermodynamics). Factsage offers environmental researchers the opportunity to conduct thermodynamic calculations and simulations of intricate chemical reactions occurring during the generation and treatment of pollutants.
The Factsage software (version 8.3) consists of multiple modules, among which Equilib, Reaction, and Phase Diagram modules offer users in the environmental field the capability to compute multiphase and multi-component equilibrium conditions under various constraints. Moreover, they enable the creation of diverse computational phase diagrams. For example, Yan et al. [38] investigated the impact of soil conditioners on soil properties. They utilized the reaction, phase diagram, and equilibrium modules in the Factsage to analyze the reaction process and explore the effect of composition on properties.
This article aims to analyze and summarize the current application of Factsage in the field of environmental engineering and explore the potential functions of thermodynamic software in this field. Ultimately, our goal is to promote the further application of computer-aided thermodynamic analysis in environmental engineering and to develop new pathways for waste material reuse while addressing existing environmental pollution problems.

2. Function of Factsage Software

2.1. Equilib Module

The Equilib module is specifically designed to determine the concentration of individual substances involved in a given element or compound reaction, particularly when the system is at chemical equilibrium. This is achieved by utilizing the Gibbs minimum free energy algorithm, along with a range of functions to calculate the composition and phase content of the system under conditions where the total Gibbs energy is minimized globally [39,40,41]. The Equilib module is widely employed in environmental studies to facilitate the determination of phase composition following a chemical reaction. Additionally, it is utilized to predict the melting point of a mixture by calculating the temperature of the liquid-phase line [42,43]. Table 1 shows examples of the application of Equilib modules by researchers in various fields.
By determining the composition of substances and elemental content at which chemical equilibrium is established, the Equilib module is instrumental in calculating the phase composition of a complex mixture following a chemical reaction. As a result, the software has been widely employed to analyze the effect of different conditions on the equilibrium component’s post-reaction [47,48,49,50]. Zhu et al. [44] employed the Equilib module to calculate the crystal phases in ceramic pellets obtained by sintering with varying sludge additions. The raw material in the form of chemical oxides was input into the Equilib module, the air pressure and sintering temperature were set as the primary conditions. The Equilib module was employed to assess the impact of sludge addition on the crystalline phases within prepared pellets. It was observed that the presence of the mullite phase contributes to enhancing both the mechanical strength and chemical stability of the particles. Consequently, through simulation, efforts were made to maximize the utilization of sludge raw materials while ensuring favorable sintering results. Ultimately, a formula for actual ceramic pellet sintering experiments was derived, establishing the optimal ratio of sludge mass to clay mass as 20:80.
Moreover, the Equilib module can determine the composition of each mineral phase at reaction equilibrium for different temperature conditions, thereby allowing the prediction of the liquid-phase line temperature of the mixture and inferring the melt flow temperature of the substance [51,52,53]. Liang et al. [45] utilized the Equilib module to compute the liquid phase line temperature of the high-calcium bituminous coal with different CaO additions, revealing that the complete melting temperature of the high-calcium bituminous coal declines initially and then increases as the CaO additions increase. However, the complete melting temperature of high-calcium bituminous coal was determined by actual high-temperature experiments, and it was found that the results predicted by Factsage had some errors, probably because the software ignored the effect of oxides with lower contents in the simulation process. Although there is a discrepancy between the predicted and actual values, the trend is largely consistent. This indicates that a limited number of measurement experiments can be conducted to make corrections and thereby develop a more precise flow temperature prediction model. Li et al. [46] came up with a linear regression based on experimental data to address this limitation in the software.

2.2. Viscosity Module

Dynamic Viscosity, as a physical property, is closely tied to the structural characteristics of slag. It plays a pivotal role in influencing parameters like desulphurization rate and heat transfer rate within the slag. Consequently, understanding viscosity holds considerable importance, especially in the investigation of heat treatment processes applied to industrial solid waste under high-temperature conditions. By accurately predicting viscosity, the process parameters can be efficiently optimized. Table 2 shows examples of the application of the Viscosity module by researchers in various fields.
The Viscosity module calculates the viscosity of a solution or glass under single-phase liquid conditions. It relates viscosity directly to the structure of the solution, which is derived from a thermodynamic description of the solution using a Modified Quasichemical Model [57]. In addition, new models are being developed, as exemplified by Kim et al. [54] who have introduced a viscosity model for oxide melts containing zinc oxide. To guarantee the precision of the model, the authentic viscosity of the melt comprising ZnO with SiO2, Al2O3, CaO, MgO, Na2O, K2O, and PbO was meticulously gathered. The true viscosities of the melts were compared with the viscosity data predicted by the model and were found to deviate by no more than the dispersion of the experimental points between the different authors used to calibrate all binary and ternary subsystems of the ZnO-SiO2-Al2O3-CaO-MgO-Na2O-K2O-PbO model. This model has undergone both experimental and computational validation and has been integrated into the viscosity calculation module within the Factsage. This integration ensures accurate viscosity prediction for multi-component melts, providing a theoretical basis for processes such as pyrometallurgical zinc metal recovery and glass production.
Despite its simplicity, this module is widely used in several industries [58,59,60,61,62,63]. Viscosity is one of the important physicochemical properties of melts, so it has been used in the study of high-temperature melt treatment of solid waste processes in the environmental field. For example, Piete et al. [55] used the Equilib and Viscosity modules to simulate the effect of the preparation process of ceramic aggregates on ceramic aggregates, thus enabling the exploration of economical, efficient, and feasible sintering processes with limited high-temperature experiments, which not only saves a great deal of time but also reduces energy and material consumption. Meanwhile, the Viscosity module predicts the viscosity very accurately, and its absolute error is reduced from 0.25 Pa·s to 0.1 Pa·s compared with the Watt-Fereday model when predicting the viscosity of the desulphurized iron slag with a real viscosity of 0.8 Pa·s [56].
Although the Viscosity model has been shown to predict viscosity with high accuracy [64], it still has certain limitations. Rebekah et al. [65] investigated the viscosity of CaO-MgO-Al2O3-SiO2 (CMAS) melt using real experiments and compared it with several viscosity prediction models. Ultimately, they found that among the three viscosity models tested, the Factsage model was the best in predicting the viscosity of molten CMAS. However, there are still certain drawbacks. For example, Mostaghel et al. [57] found that the model cannot account for water or rare earth substances present in the actual environment, and there may be significant errors when studying more complex systems. Therefore, in practical scenarios involving more complex systems, the model can be refined by consulting multiple viscosity models and integrating them with empirical data from real experiments. They observed discrepancies between the viscosity predictions made by the Factsage for industrial iron silicate slag with added alumina blends at temperatures between 1100 and 1300 °C, compared to actual measurements. When the temperature is above the liquid phase line, i.e., above 1150 °C, the viscosity calculated by Factsage is slightly higher than the actual measured value. This discrepancy can be attributed to the software’s exclusion of minor oxides in the calculation process. However, below the liquid phase line temperature, solid particles begin to form, increasing the actual melt viscosity. Factsage does not take into account this solid-liquid phase coexistence, resulting in a predicted value that is significantly lower than the actual viscosity. By using the Einstein-Roscoe equation to adjust the predictions, they ensured that the variations in slag viscosity with temperature matched the corrected software predictions.

2.3. EpH Module

The EpH diagram, also known as the Pourbaix diagram, uses the electrode potential of a given element as the vertical coordinate and the pH of an aqueous solution as the horizontal coordinate to predict the morphology and conditions for the stable presence of a certain element in an aqueous solution system of a specific potential and pH [66,67,68]. The EpH module in Factsage can be used to plot isothermal potential Eh versus acidity pH for 1–3 metals. Figure 1 shows Pourbaix diagrams of the Cr-H2O system at 298.15 °C, as plotted by Factsage. The figure shows the presence of heavy metal Cr in an aqueous solution under different pH and potential conditions. It can be used to determine the likelihood of the reaction of Cr to proceed under given conditions and provide a reference basis for the removal of heavy metals from the aqueous environment.
These Pourbaix diagrams are valuable for analyzing metal morphology changes and their mechanisms in various fields such as metal corrosion, fuel cells, and nanomaterials [69,70,71,72]. Table 3 shows examples of the application of the EpH module by researchers in various fields.
The findings of the study conducted by Xuan et al. [73] demonstrates the usefulness of the EpH module in predicting and understanding the corrosion tendencies of metallic materials in different environments, which can have significant implications in the environmental field to combat heavy metal pollution and to study the forms of heavy metals in aqueous solution under different conditions. The module’s ability to accurately predict the form of metallic elements in solution makes it a valuable tool for studying the corrosion resistance of alloys and the nature of metalized ions dissolved in water [75,76,77]. Additionally, in the field of environmental science, the module has significant applications. Heavy metal pollution is a serious threat to both the environment and human health, and efforts are being made to prevent and control it. The module can predict the forms of heavy metals present in aqueous solutions under different conditions, which can help determine the potential harm and transfer pathways of heavy metals, providing a theoretical foundation for controlling heavy metal pollution. For example, Liu et al. [74] used the EpH module to determine that trivalent chromium is the predominant form of chromium in the leachate. However, over time, trivalent chromium may oxidize to hexavalent chromium, which poses ecological risks. Therefore, it is important to monitor the oxidation of trivalent chromium by dissolved oxygen in water during long-term leaching processes.

2.4. Reaction Module

The Reaction module is a powerful and versatile thermodynamic software tool [78] that enables the calculation of thermodynamic properties (H, G, V, S, Cp, A) of individual species, mixtures of multiple species, or chemical reactions. This module can handle a wide range of species, including pure elements, stoichiometric compounds, and ions (both plasma ions and ions in aqueous solutions). As such, it is well-suited for a variety of applications, such as calculating thermodynamic constants of chemical reactions, solving simple equilibria, and more [79,80]. Table 4 shows examples of the application of the Reaction module by researchers in various fields.
The reaction module can be employed to calculate the enthalpy change and free energy change of a range of chemical reactions, thus enabling an evaluation of the feasibility of the reaction under specific conditions. For example, Yan et al. [38] employed the Reaction module to confirm that the mineral soil conditioner they had developed could interact with the soil and exert a beneficial effect on soil quality. On the other hand, the Reaction module can be used to simulate the combustion process of a range of organic materials, as demonstrated by Jian et al. [81], who investigated the combustion of straw and other biomass. Their findings indicated that temperature is a significant factor influencing the emission of harmful gases during the combustion of biomass. Although the Reaction module can perform thermodynamic analysis of reactions and calculate simple equilibria [82,83], it still has certain limitations. For instance, it can only use the compound database and cannot access the solution database. Moreover, it assumes that all gases are ideal, thereby ignoring the expansion and compressibility of solids and liquids. Therefore, in the subsequent practical application, the experimental parameters can be designed according to the trend of the product changes in the software simulation results, and then carry out specific experiments to verify the numerical magnitude to obtain more accurate research results. Given that Factsage is primarily concerned with thermodynamic and equilibrium state analysis, it is essential to incorporate supplementary mathematical models when confronted with reactions exhibiting kinetic limitations. This enables the acquisition of thermodynamic data pertaining to the reactants and products through the Reaction module, which can then be imported into the aforementioned mathematical model, thus facilitating the generation of further data for kinetic analysis.

2.5. Phase Diagram Module

The phase diagram is a valuable tool for materials design, serving as a guidebook for metallurgists and a source of thermodynamic data. It is widely used in various fields, including metallurgy, materials, and chemicals [84,85,86]. While experimental methods ensure accurate phase diagram determination, they require a significant workload, making it difficult to meet practical requirements [87]. In contrast, Factsage, which combines thermodynamic theory and computer simulation, has gained acceptance among researchers for its ability to draw phase diagrams. Figure 2 illustrates the decomposition phase diagram of pure calcium sulfate, which depicts the decomposition reaction of calcium sulfate at varying oxygen partial pressures and temperatures. The use of software to draw phase diagrams saves time and reduces experimental workload, making it both feasible and necessary.
Due to the wide range of phase diagrams available, the variables for its axes can be selected not only from temperature, pressure, partial pressure, composition, and composition ratio but also from component activity or chemical potential. The Phase Diagram module can also generate unique types of phase diagrams, including liquid phase surfaces, solid phase surfaces, and Scheil cooling phase diagrams. Therefore, the module has diverse applications in various fields. Table 5 shows that the Phase Diagram module of the software is currently used by researchers to predict eutectic properties, analyze reaction products, and map areas of strength [88,89,90].
In conclusion, the Phase Diagram module is a versatile tool that can offer guidance and convenience for numerous applications in the environmental field. On one hand, it can be utilized in the thermal treatment of solid waste or the extraction of valuable metals to identify the composition of product phases and the factors that influence them, thus determining optimal process conditions [96,97]. On the other hand, it can also aid in pollution control efforts by analyzing the presence of various pollutants and determining suitable control measures [98].

3. Factsage in the Environmental Sector

Based on the wide variety of databases and efficient simulation and computational capabilities offered by Factsage, the software has been used in initial applications to address environmental problems related to water, atmosphere, and solid waste. This has provided valuable support to researchers and scholars in studying and solving environmental pollution problems [99,100].

3.1. Applications in the Field of Air Pollution

In the realm of air pollution management, Factsage has been utilized for controlling the generation of gaseous pollutants, absorption and capture of gaseous pollutants, as well as treatment and disposal of such pollutants. Some of the study cases are shown in Table 6.
With its gas-phase equilibrium calculations, Factsage is useful in controlling the generation of gaseous pollutants [109]. It can determine the chemical composition and concentration distribution of flue gas, providing essential data for adjusting reaction conditions and reducing gaseous pollutants during chemical reactions of gas pollution generation [101]. For instance, Dinda et al. [103] employed the Reaction module to simulate the emission rate of VOCs during the preheating process of an oxygen converter and analyze the effect of different parameters on VOC emission rate, thus achieving maximum pollution emission control by comparing different preheating procedures. Jiang et al. [104] studied the secondary pollution problem during the preparation of sintered bricks using yellow phosphorus ore and used Equilib and Reaction modules to calculate the thermal transformation process and gas-phase products in the sintering process, determining the types of gaseous pollutants. Lower calcination temperatures were found to be beneficial in reducing harmful gas emissions during the production process. Factsage has also been employed in the study of NO, CO, CO2, and other pollutant gas emission control, providing a powerful tool for the source control of air pollution [110,111,112].
Moreover, Factsage can be utilized to simulate the adsorption and trapping processes of gaseous pollutants, optimizing the reaction conditions for gas trapping [113]. To illustrate, in the field of carbon dioxide capture, Tang et al. [105] and Zhao et al. [106] employed Factsage to investigate the capture of carbon dioxide by steel slag and phosphogypsum, respectively. The former employed the Equilib module to ascertain that the carbonation reaction of calcium and magnesium-containing phases in steel slag can occur spontaneously, whereas the latter utilized the Phase Diagram module to confirm the existence of carbonation reaction products. Application of Factsage provides a theoretical basis and operational conditions for subsequent CO2 capture experiments. In addition to studying CO2 capture techniques, Factsage can also be used to investigate the adsorption and separation of HCl and H2S [102,114].
Finally, Factsage can be utilized for the treatment and disposal of gas pollution. The simulation function of Factsage can predict the disposal process of hazardous gases, thereby providing a theoretical basis for the large-scale application of this technology. Wang et al. [107] employed the Equilib module to calculate the products of the SO2 reduction reaction when it reached equilibrium. This approach enabled them to not only identify the various products of SO2 reduction under the strong reducing atmosphere of coal gasification but also to determine the reaction conditions with the highest yields. These findings provided a theoretical basis for the subsequent production of the actual process. Feng et al. [108] found that CO and H2 produced by pyrolysis of activated carbon were able to effectively reduce SO2 through calculations using the Equilib module, while the unpyrolyzed activated carbon also had good catalytic performance for the reduction of SO2, which verified the practical feasibility of the process.
In conclusion, Factsage provides an effective tool and technical support for the management of atmospheric pollutants, but there are still certain shortcomings. Currently, the software is only applied to the study of a few gases such as SO2 and CO2 in the atmospheric field and has not been widely used. Nevertheless, with its functions such as computer simulation and thermodynamic calculations of chemical reactions, Factsage can enable rapid evaluation and optimization of control and treatment options for various gas pollutants, thus effectively reducing pollutant emissions and environmental hazards. Therefore, Factsage has a wide range of applications in the atmospheric field. Further studies are needed to explore its potential in other areas, which could expand its use and benefits.

3.2. Applications in the Field of Water Pollution

In the area of water pollution, Factsage can be employed to model water quality in natural watersheds, forecast the efficiency of water treatment, and enhance the optimization of sludge treatment processes. Some of the study cases are shown in Table 7.
Firstly, the EpH module can predict the stable presence of an element in an aqueous solution system at a specific potential and pH, thus enabling the prediction of heavy metal morphology and content in natural watersheds. Millicent et al. [115] employed the EpH module to simulate and predict the ionic morphology of lead (Pb) and nickel (Ni) in a 3 km stretch of a river. Several sampling points were set up in the river section, and in-situ temperature, pH, and electrode potential were measured and recorded while water samples were collected. The recorded environmental conditions and average surface water temperature were then input into the EpH module to obtain the Bubai diagrams of Pb and Ni at a given temperature, and the morphological scales at a given pH and electrode potential.
Secondly, Factsage can be utilized to simulate the chemical reactions involved in wastewater treatment processes, as well as to predict the properties of wastewater before and after treatment. For instance, Luo et al. [116] employed the EpH module to simulate the precipitation process of scale-forming ions (Ca2+ and Mg2+) in brine by passing CO2, and to analyze the mineralogical characteristics of the resulting precipitation products. The optimal CO2 pass time and pH value were ultimately determined. Su et al. [117] used the EpH module to investigate the trapping of heavy metal chromium and arsenic-oxygenated anions and to determine the suitable range of adsorption conditions by plotting the EpH of chromium under different conditions. Moreover, Factsage can predict the changes in wastewater properties before and after treatment. For example, Zhang et al. [118] utilized the Equilib module to simulate the Cl precipitation characteristics of a single chloride salt solution and pre-treatment FGD wastewater after tail flue injection and found that the precipitation of Cl-containing gas from FGD wastewater was significantly reduced after treatment.
In summary, Factsage, although less used in the field of water pollution, still has excellent results and potential in modeling the morphology of heavy metals in water and predicting the chemical reactions of various inorganic pollutants in wastewater. Consequently, this software can be employed in the future for predicting the speciation of various ions in industrial wastewater, thus providing essential data for process optimization and pollutant reduction from the source. On the other hand, Factsage can also be utilized in responding to various unexpected water pollution incidents. The software enables the prediction of river pollution levels and, to some extent, the simulation of the effectiveness of different remediation measures, thereby offering theoretical support for addressing pollution in various watershed systems.

3.3. Application in the Field of Solid Waste

Factsage is widely employed in the field of solid waste treatment to investigate the physical and chemical properties of solid waste, conduct thermodynamic analyses of heat treatment processes for solid waste, optimize metal waste resource recovery processes, and address other solid waste treatment concerns [119,120,121]. Some of the study cases are shown in Table 8.
Factsage is a valuable tool in studying the physicochemical properties of solid wastes and can provide essential data for determining the appropriate treatment and disposal technology for these wastes. For instance, Yang et al. [124] investigated the thermodynamic properties of the CaO-SiO2-FeOx-MgO quaternary oxide system and calculated the effects of temperature and oxygen partial pressure on the phase equilibrium in the liquid phase region and the high FeOx region of this oxide system. The obtained thermodynamic data provide crucial information for studying incineration waste bottom slagging treatment, ensuring the formation of a glassy phase in incineration waste bottom slagging and low leaching of heavy metals. Wang et al. [125] also used the Reaction module to predict the chemical and mineralogical composition of post-combustion ash from corn straw, wheat straw, and aspen, contributing to better utilization of these biomass ashes and avoiding their negative effects through a comprehensive understanding of their chemical composition and thermodynamic properties.
Factsage is a versatile tool that can be utilized not only for studying the physicochemical properties of solid waste but also for developing treatment and disposal technologies for specific solid wastes, such as heat treatment and metal resource recovery technologies [122,131].
In the study of thermal treatment of solid waste, Factsage can effectively analyze the physical and chemical changes of industrial solid waste at high temperatures using its Equilib module and Phase Diagram module, and provide insights on the optimal thermal treatment conditions and raw material ratios based on the effects of each component on the physical phase changes and physicochemical properties [132,133,134]. Factsage can be used for the study of waste incineration fly ash melting treatment. For example, Yang et al. [87] calculated the product and liquid phase line temperatures of waste incineration fly ash and fly ash synergistic melting treatment by using the Phase Diagram and Equilib module, and verified the results with each other and with the actual melt results, which determined the credibility of the simulation results of the software. Liu et al. [126] mainly calculated the physical phase change process and viscosity change of waste incineration fly ash in the melting process by using the Equilib and Viscosity module, determined the feasibility of a metallurgical shaft furnace reactor to treat waste incineration fly ash, and provided theoretical data and optimal reaction conditions for subsequent experiments.
On the other hand, Factsage has the capability to simulate and calculate the incineration process of sludge, providing a theoretical basis for optimizing the sludge incineration process [135,136,137]. For instance, Liu et al. [127] mixed sludge with coal for combustion and used the Equilib module to thermodynamically calculate and simulate the evolution of iron- and sulfur-containing compounds in the mixed combustion process, providing a theoretical basis for sludge combustion treatment and addressing the issue of pollutant emission during the process. To validate the correctness of the thermodynamic calculations, the samples were incinerated and the ash was characterized; the simulation results of the software were found to be reliable based on the characterization results. Since sludge contains certain heavy metal elements, it may cause secondary pollution during the combustion process. Fang et al. [128] addressed this issue by using the simulation calculations of the changes in the chemical morphology of heavy metals during incineration with the Factsage. They eventually determined the effect of the morphological characteristics of fine particulate matter with temperature, sludge particle size, and content of additive CaO on the fugitive morphology of heavy metals.
Additionally, Factsage can be used to simulate the process of new materials such as microcrystalline glass and ceramics using solid waste at high temperatures, promoting the harmlessness and resourcefulness of solid waste treatment [138,139]. In the process of preparing new environmentally friendly materials, the elemental composition of the envisioned raw materials can be entered into Factsage. Subsequently, the temperature, air pressure, and other process conditions can be entered, enabling the phase composition and properties of the final new materials to be calculated using the Equilib module through the Gibbs Least-Free-Energy Algorithm and Functions. By continually modifying the proportion of the constituent raw materials and the reaction conditions, the optimal conditions for the synthesis of the new materials can be identified. Subsequently, the optimal conditions are employed to conduct the actual preparation experiments of the new materials, with the results being validated against the simulation outcomes to elucidate the generation mechanism of the new materials’ phases. The utilization of Factsage has the potential to streamline the investigation of novel materials, whilst simultaneously furnishing a theoretical foundation for the advancement of innovative methodologies.
When studying metal resource recovery technologies for solid waste, Factsage can be utilized to simulate and optimize the recovery process, providing a theoretical foundation for practical operations [140,141,142]. For instance, Kaußen et al. [129] used the Equilib module to optimize the process conditions for the reduction and smelting of red mud to obtain the ferrous phase, used the Viscosity module to determine the liquid phase line temperature of the slag during the reduction process is mainly related to the sodium content therein, and validated these simulations with a laboratory scale electric arc furnace. Similarly, Li et al. [130] applied Factsage to simulate the carbothermal chlorination of aluminum in fly ash, analyzing the feasibility of the process and specific phase composition using dominant zone diagrams, phase equilibrium calculations, and multivariate phase diagrams, providing a thermodynamic basis for the carbothermal chlorination of aluminum in fly ash. Additionally, Factsage can guide the recovery of rare earth elements such as gold and yttrium and optimize their processes, which could contribute to the recycling of metal resources [143,144].
In conclusion, Factsage offers a diverse array of applications within the realm of solid waste management. It proves instrumental in the thermal treatment of various solid waste materials, allowing for the determination of optimal treatment temperatures and raw material ratios. Additionally, the software facilitates the efficient recovery of valuable metals by optimizing recycling processes, thereby mitigating the generation of secondary pollution. Furthermore, Factsage aids in characterizing the physicochemical properties of solid waste materials, providing a theoretical foundation for the treatment and disposal of solid waste, thereby contributing to the achievement of resource recovery, waste reduction, and harmlessness.

4. Conclusions

Various pollutant treatment processes in the environmental field can be simulated and calculated to establish thermodynamic models, optimize process conditions, and improve efficiency, economy, and scientific validity by using Factsage. The Equilib and Viscosity modules can be used to simulate the heat treatment process of bulk industrial solid waste to predict the physical phase composition and physicochemical properties of the products after high-temperature treatment. The EpH module can be used in the study of the pollution of heavy metals in the water environment. The Phase Diagram module can provide a solid foundation for the analysis of pollutant disposal mechanisms and point out the direction of subsequent experimental research. In the realm of air and water pollution, there is a need to broaden the utilization of Factsage to encompass a wider array of pollutants and pollution incidents. The official website is https://www.factsage.com (accessed on 29 August 2024). It offers the option to purchase access or to download an educational trial version. Overall, Factsage holds great promise in the environmental field, particularly as environmental protection and governance gain importance. An enhancement in the comprehension of the functions of Factsage can facilitate a more nuanced understanding of emerging and complex environmental issues, thereby providing more efficacious pathways to the development of effective governance solutions.

Author Contributions

Conceptualization, H.M.; methodology, P.L.; software, H.L. and H.W.; validation, H.L. and P.L.; writing—original draft preparation, H.L.; writing—review and editing, H.M.; supervision, H.W. All authors have read and agreed to the published version of the manuscript.

Funding

This research received no external funding.

Data Availability Statement

No new data were created or analyzed in this study.

Acknowledgments

The research was funded by MCC Jingcheng Engineering Technology Co., Ltd. for the development of technology and equipment for the treatment and resource utilization of by-products of semi-dry desulfurization and by Shougang Environmental Industry Co., Ltd. for the co-disposal of fly ash from domestic waste incineration in steel furnaces.

Conflicts of Interest

The authors declare no conflicts of interest.

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Applsci 14 07784 g001
Figure 1. Pourbaix diagrams of the Cr-H2O system at 298.15 °C.
Figure 1. Pourbaix diagrams of the Cr-H2O system at 298.15 °C.
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Figure 2. Decomposition phase diagram of calcium sulfate.
Figure 2. Decomposition phase diagram of calcium sulfate.
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Table 1. Application study of the Equilib module of Factsage software.
Table 1. Application study of the Equilib module of Factsage software.
Application AreaCase DescriptionsReference
Simulation of ceramic granule preparationSimulation of the sintering results of ceramic pellets prepared from sludge was conducted, and the optimal sludge addition ratio was determined.[44]
Predicting the melting temperature of coal ashThe Equilib module was employed to forecast the impact of CaO supplementation on the temperature of the liquid phase in high-calcium coals, with a view to elucidating the underlying mechanism of this effect.[45]
The relationship between the flow temperature of coal ash and its liquid-phase temperature has been calculated and determined, with satisfactory results for coals with a low silica-aluminum ratio.[46]
Study on the properties of steel slagThe Equilib module was employed to ascertain the liquid-phase ratio and viscosity of MgO-FeO-Fe2O3-SiO2 melts, with a view to predicting the impact of Fe2O3 on the sputtering slag guard performance of nickel smelting converters.[42]
Factsage was employed to forecast the impact of disparate trace element concentrations on the temperature of the liquid phase in blast furnace slag. To validate these findings, high-temperature tests were conducted.[43]
Table 2. Application study of the Viscosity module of Factsage software.
Table 2. Application study of the Viscosity module of Factsage software.
Application AreaCase DescriptionsReference
Modelling the viscosity of zinc oxide-containing oxide solutesA viscosity model for oxide melts containing zinc oxide was constructed, validated through experimental and computational means, and subsequently integrated into the Factsage Viscosity module to guarantee the precision of the predicted viscosity values generated by Factsage.[54]
Preparation of ceramic aggregatesSimulation of viscosity changes during the sintering of ceramic raw materials using Viscosity to determine the optimum sintering process for the production of ceramic aggregates.[55]
Predicting desulphurization slag viscosityThe viscosity of desulphurization slag was predicted using various models and compared, and the results showed that Factsage had the best prediction results, with an absolute error value of less than 0.1 Pa-s.[56]
Table 3. Application study of the EpH module of Factsage software.
Table 3. Application study of the EpH module of Factsage software.
Application AreaCase DescriptionsReference
Predicting the corrosion behavior of metallic materialPredicting the corrosion of this metallic material in seawater by plotting the Pour-baix diagram of the Fe-Cr-Cl-H2O system under different conditions.[73]
Predicting the form of heavy metals present in leachatePourbaix plots of the Cr-H2O system were drawn to study the forms of chromium present in the argon oxygen decarburization slag leachate to provide a theoretical basis for the prevention and control of heavy metals in water.[74]
Table 4. Application study of the Reaction module of Factsage software.
Table 4. Application study of the Reaction module of Factsage software.
Application AreaCase DescriptionsReference
Exploring the performance of soil amendmentsThe Reaction module was used to calculate the chemical reactions between the soil amendment and the soil to determine that these reactions were feasible[38]
Predicting pollutant emissions from biomass combustionThe Reaction module was used to simulate the combustion process of biomass, such as straw, to investigate the emission of harmful gases HF and HCl under different conditions.[81]
Table 5. Application study of the Phase Diagram module of Factsage software.
Table 5. Application study of the Phase Diagram module of Factsage software.
Module FunctionCase DescriptionsReference
Prediction of eutectic propertiesTernary phase diagram of SiO2-CaO-Al2O3 to predict the melt flow temperature of coal ash.[91]
The effect of CaO content on the melting temperature of coal ash was analyzed by plotting SiO2-CaO-Fe2O3-Al2O3 quaternary phase diagrams with different CaO contents.[92]
Analysis of reaction productsTernary phase diagram of RECl3-O2-H2O to calculate the effect of temperature and carrier gas composition on the yield of light rare earth oxides prepared by pyrolysis.[93]
MgO-Cr2O3-CaO ternary phase diagram to analyze the phase changes in the preparation of Magnesium chrome brick refractories and to determine that CaO as a slagging agent has little effect on the refractoriness of the material.[94]
Mapping areas of strengthThe dominant zone of the Zn-S-O system was mapped at different temperatures to study the variation of the stability zone range of each phase with temperature in the oxidative roasting of Zn sulfide.[95]
Mapping the dominant region of the Cr-Fe-C-O system in order to analyze the thermodynamic presence of Cr in stainless steel under different conditions.[96]
Table 6. Application study of the field of air pollution of Factsage software.
Table 6. Application study of the field of air pollution of Factsage software.
Case DescriptionsRelated ModulesReference
Simulated the emissions of HCl and SO2 pollutants during sludge incineration and validated the accuracy of the thermodynamic model predictions through experiments.Equilib[101]
Calculated the chemical equilibrium states of H2S adsorption on different adsorbents and studied the main factors affecting H2S adsorption efficiency.Equilib[102]
Established a mathematical model to predict VOC* emission rates and analyzed the effects of different parameters on VOC* emission rates using Factsage.Reaction[103]
Predicted gas pollutants generated during the production of sintered bricks using yellow phosphorus slag and determined the reaction conditions that minimize pollutant emissions.Equilib
Reaction		[104]
Calculated the thermodynamic properties of wet and dry carbonation reactions of steel slag to determine the feasibility of carbon sequestration using steel slag.Reaction[105]
Simulated and analyzed the thermal decomposition of phosphogypsum and the process of capturing carbon dioxide with the decomposition residue. Used phase diagrams to analyze the reaction mechanism.Equilib
Phase Diagram		[106]
Utilized circulating fluidized bed gasification technology to convert solid carbon into CO and H2, and other reducing gases. Simulated the reduction products of SO2 in this highly reducing atmosphere.Equilib[107]
Utilized CO and H2 to elemental sulfur, and analyzed the thermodynamic properties of the reaction.Equilib[108]
* In the table ‘VOC’ stands for volatile organic compounds.
Table 7. Application study of the field of water pollution of Factsage software.
Table 7. Application study of the field of water pollution of Factsage software.
Case DescriptionsRelated ModulesReference
Simulated and predicted the ionic forms of lead and nickel in surface water, explored the impact of different environmental conditions on the forms of these heavy metal ions.EpH[115]
Simulated the settling behavior of various ions in brine to determine the optimal conditions for the deposition of scale-forming ions.EpH[116]
Investigated the selective capture of heavy metals Cr and As from solution using metal polymers.EpH[117]
Simulated the chloride release characteristics after tail flue injection before and after pretreatment of desulfurization wastewater.Equilib[118]
Table 8. Application study of the field of solid waste of Factsage software.
Table 8. Application study of the field of solid waste of Factsage software.
Case DescriptionsRelated ModulesReference
Used phase diagrams to analyze the sintering mechanism for the preparation of porous ceramics from fly ash. Phase Diagram[122]
Calculated the reduction thermodynamics of copper slag and determined the process conditions for recovering metal elements from copper slag.Phase Diagram[123]
Studied the thermodynamic properties of the CaO-SiO2-FeOx-MgO quaternary oxide system to provide a basis for the slagging treatment of incineration bottom ash.Phase Diagram[124]
Used various analytical tools to study the chemical and mineral compositions of ash from burning corn stalks, wheat straw, and poplar wood at different temperatures.Reaction
Phase Diagram		[125]
Used phase diagrams to analyze the melting behavior and mechanisms of co-melting for municipal solid waste incineration fly ash and fly ash.Phase Diagram[87]
Used a metallurgical shaft furnace reactor to process municipal solid waste incineration fly ash and analyzed the physical phase changes during the melting process of the fly ash.Equilib
Viscosity		[126]
Performed thermodynamic calculations and simulations on the evolution of iron and sulfur compounds during the co-combustion of coal and sludge.Equilib[127]
Studied and analyzed the changes in the chemical forms of heavy metals during sludge incineration.Equilib[128]
Studied the reduction smelting process of red mud and calculated the composition of the resulting metal and slag phases.Equilib
Viscosity		[129]
Performed a thermodynamic analysis of the carbothermic chlorination process for extracting aluminum from fly ash to determine its feasibility.Phase Diagram
Equilib		[130]
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Li, H.; Wang, H.; Lv, P.; Ma, H. Bridging Thermochemical Technology and Ecology: Research Progress on Utilization of Factsage Software for Environmental Applications. Appl. Sci. 2024, 14, 7784. https://doi.org/10.3390/app14177784

AMA Style

Li H, Wang H, Lv P, Ma H. Bridging Thermochemical Technology and Ecology: Research Progress on Utilization of Factsage Software for Environmental Applications. Applied Sciences. 2024; 14(17):7784. https://doi.org/10.3390/app14177784

Chicago/Turabian Style

Li, Hao, Hao Wang, Pin Lv, and Hongzhi Ma. 2024. "Bridging Thermochemical Technology and Ecology: Research Progress on Utilization of Factsage Software for Environmental Applications" Applied Sciences 14, no. 17: 7784. https://doi.org/10.3390/app14177784

APA Style

Li, H., Wang, H., Lv, P., & Ma, H. (2024). Bridging Thermochemical Technology and Ecology: Research Progress on Utilization of Factsage Software for Environmental Applications. Applied Sciences, 14(17), 7784. https://doi.org/10.3390/app14177784

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