ChemEngineering

Carbon dioxide (CO₂) corrosion affects the integrity of energy and process infrastructure, yet the field has lacked a quantitative description of its own structure and evolution. This study presents a scientometric analysis of CO₂ corrosion research published between 2005 and 2025, based on 8671 documents retrieved from Scopus and Web of Science and processed in VOSviewer for co-authorship, co-citation, and keyword co-occurrence mapping. Annual output rose from low and irregular levels in the early period to sustained growth from approximately 2013 onward, and more than 80% of cumulative citations were recorded after 2016, indicating that the recently published literature constitutes the field’s actively cited base. Ranked by publication volume, China and the United States are the leading contributors across both databases, followed by a stable group of European and other national communities; at the institutional level, energy-focused organizations predominate, and Corrosion Science is the most frequently occurring and most strongly connected source in the co-citation network. Keyword co-occurrence mapping resolves the literature into four thematic clusters: physic-chemical context, degradation quantification, electrochemical and surface-analytical methods, and industrial application. The analysis also indicates that broad CO₂-based queries retrieve substantial adjacent-field literature; corrosion-specific search terms are therefore suggested for delimiting this domain in future bibliometric studies. Full article

The use of non-conventional systems for domestic wastewater management has gained attention in rural areas of the Global South, where centralised infrastructure is often limited. This study presents the design, construction, and pilot-scale evaluation of a solar still unit operated under passive and photovoltaic-assisted active modes as a separation and polishing component for domestic wastewater from a rural site in Barrancabermeja, Colombia. Performance was assessed through physicochemical and microbiological characterisation of influent wastewater and treated condensate, together with hourly monitoring of distillate production, water temperature, glass-cover temperature, and ambient conditions. Under passive operation, a theoretical distillation model was applied, empirically adjusted, and evaluated using MAE, RMSE, MAPE, and R². Under the tested conditions, indicative within-mode reductions reached 80.9% and 89.3% for chemical oxygen demand (COD), 95.6% and 93.8% for biochemical oxygen demand (BOD₅), and 94.0% and 94.4% for total suspended solids (TSS) under passive and active modes, respectively. Microbial indicators showed minimum estimated reductions above 99.9%, with faecal coliforms reduced to very low levels in passive mode and not detected in the analysed active-mode condensate sample. Maximum daily condensate production reached 1.445 L m⁻² day⁻¹ in passive mode and 2.262 L m⁻² day⁻¹ in active mode, confirming the low-flow nature of the unit. Approximately 50% of daily production occurred between 12:00 and 15:00 h. The model reproduced the main diurnal production pattern, although empirical correction was required. Overall, the unit may improve condensate quality under pilot-scale conditions and shows potential as a polishing component within decentralised, low-flow treatment trains. Full article

Glycosylation is the most common post-translational modification in the human proteome, with over half of all human proteins bearing covalently attached glycans. These glycan structures direct protein folding through ER quality control machinery, shield polypeptides from proteolytic degradation, regulate circulatory half-life via the asialoglycoprotein receptor, and serve as molecular signals for immune recognition and intracellular trafficking. For biopharmaceuticals, which constitute a rapidly growing share of approved drugs, glycan profiles are critical quality attributes that directly determine clinical efficacy and safety. Yet achieving the correct glycosylation on a therapeutic protein remains one of the field’s central challenges, as glycan biosynthesis is non-template-driven and highly sensitive to expression system and manufacturing conditions. This review connects the biological functions of glycosylation to the practical strategies of glycoengineering, examining how sequence design, expression system selection, and downstream enzymatic remodeling are used to optimize therapeutic glycoproteins. Clinical case studies spanning monoclonal antibodies, cytokines, and enzyme replacement therapies illustrate how glycan engineering translates into improved patient outcomes. We conclude by surveying emerging technologies poised to make precisely glycosylated therapeutics more accessible. Full article

This study presents a numerical investigation of a slit fin-enhanced phase change material (PCM)-based battery thermal management system (BTMS) for an 18650 cylindrical LiNi_xCo_γMnzO₂ lithium-ion battery. The proposed design modifies the conventional solid rectangular external fins by introducing four longitudinal slit fins with uniformly distributed rectangular through-thickness slot cutouts along the fin height. This modification increases the PCM-fin interfacial contact area and creates additional natural convective heat dissipation pathways from the PCM region to the ambient environment while maintaining the same BTMS envelope, PCM thickness, fin count, housing geometry, and material selection as the validated rectangular-fin baseline. The lumped-capacitance thermal model was used for battery heat generation, while the enthalpy-porosity approach was employed to model PCM melting. Simulations were performed in ANSYS Fluent 2024/R2 at 1C, 3C, 5C, and 7C discharge rates at an ambient temperature of 308.15 K. Paraffin wax PCM with a latent heat of approximately 240,000 J/kg was used. The rectangular fin model was first validated against the baseline study, achieving an average cell wall temperature error of 1.03% and a maximum error of 1.47% at 5C, while the total temperature and liquid fraction deviations remained below 0.73%, confirming the reliability of the numerical model. Mesh independence and temporal convergence studies further confirmed that the selected 0.50 mm polyhedral mesh and 0.5 s time step provided accurate and stable results. The results demonstrate that the slit fin geometry provides metric-dependent improvements in PCM utilization, thermal protection duration, and high-rate latent-heat activation rates. At 1C, both configurations remained well below the 318.15 K safety threshold, but the slit fin configuration maintained approximately 0.7 K lower total temperature at 2500 s and delayed PCM melting by about 300 s compared with rectangular fins, preserving more latent heat capacity for later thermal loading. At 3C, the slit fin design extended the thermal protection duration from 1650 s to 2500 s, corresponding to a 51.5% improvement, and increased PCM latent heat utilization from LF = 0.42 to LF = 0.49, representing a 16.7% increase. At 5C, slit fins initiated PCM melting approximately 3.5 times earlier, around 100 s, compared with 350–400 s for rectangular fins, and reached LF = 0.50 at 620 s, whereas rectangular fins reached only LF = 0.37 at 1480 s. This corresponds to approximately 2.87 times faster PCM utilization and 35.1% greater PCM melting. At 7C, the slit fin system again showed stronger PCM engagement, corresponding to 35.7% greater PCM utilization. Temperature and liquid fraction contours confirmed that the slit openings intensify localised PCM melting near the heat source, improve heat spreading through the PCM domain, and support natural convection-assisted melting. Overall, the slit-fin geometry provides a geometry-based enhancement for PCM utilization and thermal protection without changing system size or material selection for PCM-based BTMSs, improving latent heat utilization and thermal protection without increasing system size, PCM volume, or material complexity. Full article

The work presents a thermodynamic analysis of phase equilibria in the subsolidus region of the three-component oxide system CoO–BaO–Fe₂O₃. The relevance of the study is due to the growing interest in ceramic ferrites with specified magnetic and electromagnetic properties, which are used in the creation of functional composite materials. The aim of the work was to establish thermodynamically stable binary and ternary phase combinations in the CoO–BaO–Fe₂O₃ system based on the analysis of solid-phase exchange reactions without taking into account ternary oxide compounds. This analysis represents a simplified thermodynamic model that considers only binary oxide compounds and excludes ternary ferrite phases. Thermodynamic calculations of Gibbs energy changes for model reactions of the type “2 = 2” were performed in the temperature range 1000–1800 K using the temperature dependencies of the enthalpies and entropies of compounds. To resolve contradictions arising from the analysis of the stability of individual conjugates, the method of conjugating exchange reactions with a transition to “3 = 2” type interaction mechanisms was applied. As a result of triangulation, nine thermodynamically stable binary combinations of compounds and ten stable triple phase combinations corresponding to elementary triangles of the subsolidus structure of the system were identified. The predisposition of the CoFe₂O₄–BaFe₁₂O₁₉ compound to destabilization is demonstrated, and its structural and phase stabilization due to the formation of an equilibrium three-phase combination of CoFe₂O₄–CoO–BaFe₁₂O₁₉ is substantiated. A general rule has been formulated for analyzing the thermodynamic stability of phase combinations in exchange reactions of the type “3 = 2”. The results obtained provide a physicochemical basis for predicting the phase composition of ferrite materials and composites in any concentration range of the CoO–BaO–Fe₂O₃ system and can be used in the development of technologies for the reaction synthesis of new ceramic ferrites. Full article

Surfactant adsorption onto reservoir rocks remains a critical challenge in chemical enhanced oil recovery (cEOR), as it directly impacts flooding efficiency and chemical costs. This study presents a comprehensive scientometric analysis of research on surfactant adsorption for EOR applications over the period 2005–2025. Based on the Scopus database, 877 publications accounting for more than 22,100 citations were retrieved and analyzed to map the intellectual and conceptual structure of this research field. VOSviewer 1.6.20 software was employed to generate keyword co-occurrence networks, author bibliographic coupling, and country-level contributions. The results reveal a strong growth in scientific output after 2016, with annual publications increasing from fewer than 30 papers per year before 2010 to more than 100 papers per year after 2021. “Enhanced Oil Recovery” (165 occurrences), “Adsorption” (101 occurrences), and “Surfactant” (88 occurrences) emerged as the most frequent and highly interconnected keywords. At the geographical level, China (29.4%), the United States (22.3%), and Iran (9.6%) were identified as the leading contributors, together accounting for more than 60% of the global research output. Bibliographic coupling analysis highlighted a core group of highly influential authors shaping the field through strong collaborative networks. Emerging themes such as nanoparticle-assisted EOR, wettability alteration, and low-salinity surfactant systems were identified as rapidly growing research frontiers. This scientometric analysis provides the first quantitative mapping dedicated specifically to adsorption phenomena in cEOR, while highlighting future opportunities for optimizing adsorption control strategies and improving reservoir performance. Full article

Ionic liquids (ILs) are salts that are liquid at or below 100 °C. They are composed entirely of ions and have unique properties like negligible vapor pressure, high thermal stability, and tunable structures. These characteristics make them a promising alternative to traditional, often volatile and toxic organic solvents in the petrochemical industry. They have broad applications in chemical and petrochemical industry processes. Ionic liquids may be applied in the following processes: desulfurization, benzene toluene xylene (BTX) separation, alkylation, and carbon capture units. Two different ionic liquid-based process configurations have been evaluated for BTX separation. It has been found that the process configuration working with 1-ethyl-3methylimidazolium tricyanomethanide ([emim][TCM]) reduces the energy costs and capital expenditures associated with the Morphylane process by 67 and 63%, respectively. It also reduces solvent costs, confirming it as a cleaner alternative. The hydrodesulfurization (HDS) process is operated under harsh conditions, such as high temperature and high pressure and the requirement of a noble catalyst and hydrogen. High-Temperature Hydrogen Attack (HTHA) failure occurs at high temperatures between the gaseous molecular hydrogen contained inside the steel pressure vessel and the carbon atoms located in the steel matrix or in carbides. Methane molecules are produced during this reaction. This phenomenon can consequently lead to a loss of mechanical properties due to surface decarburization and to the formation of defects caused by methane bubbles mainly located at grain boundaries. The application of ionic liquids (ILs) in oil refineries offers significant advantages, such as safety, environmental sustainability, and process efficiency, primarily by serving as versatile alternatives to hazardous traditional solvents and catalysts. Across BTX extraction, carbon capture, and desulfurization/HDS-adjacent service, the recurring barriers are high viscosity, difficult regeneration, solvent cost/inventory and uncertain long-term stability. Full article

Excessive concentrations of carbon dioxide (CO₂) in the atmosphere lead to adverse environmental effects. Biologically assisted processes that rely on organisms such as microalgae (i.e., Chlorella vulgaris) are common in capturing CO₂ from the atmosphere. Microalgae are rich in proteins, vitamins, minerals, and omega-3 fatty acids. Thus, microalgae production serves both health and environmental sectors. Varying light intensity and temperature are shown to influence algae growth. To quantify algae production under different light intensity and temperature conditions, and monitoring or scaling-up of biological reactors, reliable mathematical models are required. In this work, mathematical models that incorporate light intensity and temperature effects on algae growth in batch and continuous bioreactors are developed. Based on the modeling, the growth rate is maximum at T_opt = 25 °C, reaching the value of μ_max = 0.14 day⁻¹. The growth rate exponentially increases until light intensity (I) reaches around 150 ${\displaystyle \frac{\mathsf{\mu }\mathrm{m}\mathrm{o}\mathrm{l}}{{\mathrm{m}}^2\mathrm{s}}}$, which is approximately the optimal light intensity for Chlorella vulgaris. The effect of T on growth rate is found to be more sensitive than light intensity (I) in both batch and continuous reactor systems. When there are too many parameters in models, uncertainties exist and parameter estimation and model predictions become cumbersome. For these reasons analytical solutions to the models are presented in simplified forms and these models are more practical and easier to implement. The novelty of the work is also the presentation of the models in analytical forms. Analytical solutions to the two reactor models (batch and continuous) will help quantify biomass production as a function of time under the varying light intensity and temperature conditions encountered. Full article

Halide solid electrolytes (HSE) have shown remarkable stability against high-voltage cathodes. Some HSE, such as Li₃InCl₆ (LIC), can be readily synthesized via aqueous routes. Here, we expand the aqueous synthesis of LIC to include Y substitution, which has different hydration coordination strengths, to form Li₃In_xY_1−xCl₆ (LIYC, 0 ≤ x ≤1). This composition is intended to combine the high ionic conductivity of LIC with the superior stability of Li₃YCl₆ (LYC). We compared solution-synthesized products with those derived mechanochemically. We found that adding ammonium chloride in a 3:1 ratio to YCl₃ + InCl₃ produces a phase-pure product, with X-ray diffraction (XRD) revealing structure similarity for both routes. Through nuclear magnetic resonance (NMR) and impedance measurements, we evaluate how the synthesis method affects ionic transport, particularly regarding correlated motion. Despite lower initial grain boundary impedance in mechanochemical samples, full cells made from solution-synthesized samples show superior cycling performance. This work establishes a scalable aqueous synthesis route for LIYC that achieves properties comparable to traditional mechanochemical methods. Full article

The facet-dependent catalytic behavior of MgO in non-thermal plasma (NTP)-driven CO₂ decomposition is systematically investigated by combining experimental measurements and density functional theory (DFT) calculations. Three MgO catalysts with dominant exposure of the (100), (110), and (111) facets are synthesized. CO₂ temperature-programmed desorption (CO₂-TPD) shows that CO₂ adsorption capacity follows the order MgO(110) > MgO(111) > MgO(100), consistent with DFT-derived adsorption energies. DFT energy profiles reveal that although MgO(110) binds CO₂ most strongly, it suffers from excessively strong CO adsorption (5.84 eV), inhibiting product desorption. In contrast, MgO(111) offers a favorable CO₂ adsorption energy combined with a remarkably low CO desorption energy (0.71 eV), enabling rapid turnover. Electronic structure analyses demonstrate substantial charge transfer from MgO(111) to CO₂ (up to 1.76 |e|) and pronounced orbital hybridization near the Fermi level, which are further enhanced under plasma conditions. Plasma-catalytic tests at 0.8 W show that MgO(111) achieves the highest CO₂ conversion (60.7%) with excellent selectivity toward CO (95.3%) and O₂ (94.4%), outperforming MgO(110) and MgO(100). Increasing the input power from 0.8 to 2.5 W raises conversion to 78.1% but reduces energy efficiency due to increased gas heating or non-productive pathways. Overall, the (111)-enriched MgO is identified as an efficient and selective catalyst for NTP-based CO₂ splitting, owing to its optimal balance of adsorption strength, facile CO desorption, strong charge transfer, and plasma–catalyst synergy. This work highlights the importance of facet engineering and power optimization for designing oxide-based plasma catalysts toward energy-efficient CO₂ utilization. Full article

Plasma gasification is a sustainable and advanced technology for the safe and efficient treatment of municipal solid waste (MSW). In this process, a plasma torch serves as the primary heating source to convert MSW into syngas and inert vitrified slag. The produced syngas can be used for various downstream applications, including power generation. In this study, an updraft plasma gasifier is modeled using the Aspen Plus process simulator, with municipal solid waste from Lahore, Pakistan, used as the feedstock. Air is selected as a plasma-forming gas due to its low cost and widespread availability. The primary aim of this research is to analyze the effect of specific torch power and the air-to-feed mass flow ratio on syngas molar composition, syngas higher heating value (HHV), and cold gas efficiency (CGE), and to maximize gasifier performance. CGE of the gasifier is optimized using a surrogate-based model integrated with a genetic algorithm (GA). An artificial neural network (ANN) is employed as the surrogate model for the optimization of CGE. The novelty of this work lies in two key aspects: firstly, this is among the first studies to specifically model and simulate plasma gasification of Lahore’s MSW, capturing its unique waste composition characteristics; and secondly, the integration of process simulation with a data-driven optimization framework using an ANN surrogate model. A total of 1521 data points were generated from the Aspen Plus simulation to train the ANN model and perform optimization in MATLAB. The optimized CGE was found to be 90.6%. Validation of the ANN-GA optimization was carried out by implementing the optimized input parameters in the Aspen Plus gasifier model. The resulting CGE shows a percent relative error of only 0.11% compared to the MATLAB-predicted value, confirming the accuracy of the surrogate model. Furthermore, comparison with the base case simulation reveals that the optimized operating conditions lead to an 8.6% increase in cold gas efficiency, demonstrating the effectiveness of the proposed optimization approach. Full article

The performance and durability of lithium metal solid-state batteries are governed by the dynamic evolution of the lithium/solid-electrolyte (Li/SSE) interface, where electrochemical reactions, mass transport, and mechanical constraints are intrinsically coupled. This review presents an integrated electro-chemo-mechanical framework that links interfacial stripping dynamics to distinct degradation regimes controlled by current density, stack pressure, and thermal activation. We show that stable cycling emerges only within a narrow flux-balance window in which lithium creep and vacancy diffusion compensate stripping-induced volume loss without triggering electrolyte fracture or filament penetration. By synthesizing recent experimental, modeling, and materials engineering advances, the review maps the transitions between void-dominated instability, pressure-assisted stabilization, and stress-limited failure. Particular emphasis is placed on adaptive pressure strategies, compliant interlayer design, and microstructural interface engineering as pathways to expand the operational stability window. The analysis highlights that interfacial stability is not solely a materials property but a systems-level outcome arising from coupled electro-mechanical boundary conditions and temperature-dependent transport processes. This perspective provides design principles for developing next-generation solid-state batteries capable of stable high-rate cycling and long-term reliability. Full article

Nanocolloid research has undergone a complete transformation, renouncing the empirical estimation of properties and relying on real case scenarios. The main objective of this paper is to compare a large number of samples that were experimentally studied in terms of thermophysical properties in order to be able to draw a conclusion in terms of the heat transfer efficiency of a certain surfactant addition to a 2 wt.% TiO₂ nanoparticle-enhanced fluid. The analysis discusses both the advantages and drawbacks in terms of surfactant type and concentration influence over the Prandtl number, thermal diffusivity, and Nusselt number, as well as the heat transfer coefficient for different Reynolds numbers in laminar flow. The investigation also includes a different figure of merits and performance evaluation criteria that are extensively employed in the literature in order to have a complete overview of the efficiency of surfactants in improving nanocolloids. In conclusion, even if surfactants are considered for improving nanocolloid stability, their drawbacks have not been debated in depth in the open literature. The main conclusion that arises from this study outlines that among all tested samples, F127 at a concentration of 0.25 wt.% consistently demonstrates the best overall performance, achieving an optimal balance between enhanced thermal properties and acceptable pumping requirements. Full article

Oil recovery from carbonate reservoirs is one of the critical challenges in the oil industry due to the strongly oil-wet nature, natural fractures, and the heterogeneity of carbonate rocks. Subsequently, waterflooding can only displace oil from large fractures, leaving the majority of oil trapped in the rock matrix. This work suggests that nanofluid flooding, as a predesigned flooding method, is an alternative to conventional waterflooding. Various concentrations of silica nanofluid at different nanoparticle concentrations were formulated and systematically investigated for their characteristics, stability at reservoir conditions, and their influence on wettability and oil recovery. Silica nanoparticles were sustainably synthesized from waste materials to ensure the feasibility and environmental friendliness of the process. Results indicated that the synthesized silica has an amorphous crystalline nature characterized by nano-sized particles. Additionally, treating silica nanoparticles with a silane group significantly enhances the stability of nanofluids in a high-salinity environment. Most interestingly, by comparing the amount of oil recovered, the results revealed that implementing nanofluid flooding as a secondary oil recovery, rather than waterflooding, can produce around 12% more oil, in addition to eliminating a whole waterflooding step. This is the first study to alter the traditional flooding scenario and directly conduct nanofluid flooding as secondary oil recovery, without being preceded by waterflooding, using sustainably synthesized nanoparticles. Considering the water crisis in the Middle East, this approach can save substantial amounts of water, which improves the sustainable development of communities. Full article

The production of inexpensive, effective sorbents from natural materials for the purification of water bodies and/or soils is a pressing problem. Therefore, the purpose of this manuscript is to summarize current approaches to the use of brown coal (lignite) and its processing products (humic acids, HAs) as sorbents for the purification of aqueous and soil environments from heavy metal ions and other pollutants. Modification of lignite (chemical, biological, physicochemical) or the creation of lignite–mineral composites significantly increases its sorption capacity and stability: after modification, the sorption capacity can reach more than 85 mg of heavy metals per g of sorbent, which is only 3 times lower than that of specialized, expensive sorbents. Also, good results are achieved in the case of sorption of water-soluble organic drugs, dyes, etc. Humic acids obtained from brown coal have better selectivity and efficiency than the original lignite, and slightly worse than the modified one, in terms of removing cadmium, lead, copper, and other toxic elements; and also, can complex with organic xenobiotics. Current research trends indicate growing interest in multifunctional composite sorbents, environmentally friendly extraction technologies, and the development of materials with enhanced selectivity and regeneration ability. Future studies should focus on improving the understanding of sorption mechanisms, optimizing modification strategies, scaling up lignite-based technologies for practical environmental applications, and developing waste-free technologies to produce sorbents from lignite. Full article

The production of sustainable and cost-effective energy remains a global challenge, with photovoltaic technology emerging as a promising solution. Sensitizers play a key role in electron production in dye-sensitized solar cells, which are emerging photovoltaic devices; thus, different chemical structures have been introduced to achieve the best results. Determining the optimal conditions for the coating and application of dye materials to obtain optimal efficiency and performance is of great importance. For this purpose, an organometallic dye was used to extract the optimal coating conditions. Two factors—ambient temperature during photoanode preparation and anti-aggregation agent concentration—were selected as effective parameters, and the optimal conditions for achieving high efficiency and durability were determined using machine learning. Finally, the findings were analyzed from two perspectives: the preparation of laboratory devices using the selected dye and the evaluation of similar dye materials to validate the proposed optimal conditions. Full article

Cotton fabrics are widely used due to their comfort and biodegradability; however, their intrinsic hydrophilicity limits their performance in advanced applications. In this work, a fluorine-free approach for imparting durable hydrophobicity to cotton was developed based on thiol-ene crosslinking of polysiloxane networks formed on the fiber surface. Two thiol-functional polysiloxanes differing in –SH group content were combined with four vinyl-functional organosilicon crosslinkers under UV (2,2-dimethoxy-2-phenylacetophenone (DMPA)) and thermal (2,2′-azobis(2-methylpropionitrile) (AIBN)) initiation. FT-IR analysis confirmed the presence of siloxane structures, while SEM-EDS revealed stable silicon- and sulfur-containing layers. SEM observations showed continuous coatings without blocking the textile structure. Water contact angle (WCA) measurements demonstrated that hydrophobic performance strongly depends on thiol content and crosslinker structure, with the highest values obtained for the thiol-rich polysiloxane and tetrafunctional vinyl crosslinker. All modified fabrics exhibited high durability, with minimal changes in WCA and complete droplet stability (1800 s) after washing. In the case of the lower-functionality polysiloxane, an increase in hydrophobicity after washing was observed, attributed to the reorganization of siloxane chains. These results demonstrate that thiol-ene crosslinking provides an effective strategy for designing durable, fluorine-free hydrophobic coatings on cotton. Full article

Here, we present a general statistical-mechanical model able to reconstruct the temperature dependence of the thermodynamic properties of non-covalent host–guest inclusion complexes using a set of molecular dynamics simulations along an isobar. Our approach, applied to $\beta$-cyclodextrin in interaction with E- and Z-dimethomorph as well as a bisphenol A derivative, provides a robust description of the in silico data, able to well reproduce the host–guest binding thermodynamics at every temperature. Full article

Among the various CO₂ capture technologies, chemical absorption is currently one of the most widely applied methods in industrial practice. In this study, density functional theory was employed to investigate the reaction mechanisms of CO₂ absorption by typical alkanolamine solvents. Reaction pathways between CO₂ and four representative alkanolamines—monoethanolamine (MEA), diethanolamine (DEA), triethanolamine (TEA), and methyldiethanolamine (MDEA)—were constructed and analyzed. By evaluating the activation energy barriers of different amines, the thermodynamic characteristics and reaction feasibility of the CO₂ absorption process were systematically elucidated. The results show that the primary amine MEA exhibits the lowest activation energy barrier (32.02 kJ/mol), indicating the most favorable reaction kinetics, while the secondary amine DEA shows a slightly higher barrier of 47.35 kJ/mol. As tertiary amines, TEA and MDEA exhibit significantly higher activation energy barriers, indicating slower reaction kinetics; however, they generally possess higher CO₂ loading capacities and less stable reaction products, which facilitate solvent regeneration. The activation energy barriers of MDEA and TEA were calculated to be 54.53 kJ/mol and 94.17 kJ/mol, respectively, indicating that MDEA reacts more readily with CO₂ than TEA. Full article