ChemEngineering

20 pages, 5350 KB

Open AccessArticle

Comparison of Li₃In_xY_(1−x)Cl₆ Solid Electrolytes Synthesized by Mechanochemical and Water-Based Methods for All-Solid-State Batteries

by Kevin Llopart, Jie Zheng, Liqun Guo, Yan Yao, Andrew M. Ullman, Jagjit Nanda and Robert L. Sacci

ChemEngineering 2026, 10(6), 79; https://doi.org/10.3390/chemengineering10060079 - 18 Jun 2026

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Abstract

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 [...] Read more.

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

(This article belongs to the Special Issue Advanced Functional Materials and Interfaces for Electrochemical Energy Storage and Environmental Catalysis)

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18 pages, 9831 KB

Open AccessArticle

Facet-Engineered MgO for Efficient Nonthermal Plasma Catalytic CO₂ Splitting: Dominant Role of the (111) Surface

by Hui Chen, Yun Zheng, Jingling Chen, Lei Fang, Bifen Gao, Bizhou Lin, Bo Weng and Yilin Chen

ChemEngineering 2026, 10(6), 78; https://doi.org/10.3390/chemengineering10060078 - 16 Jun 2026

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Abstract

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 [...] Read more.

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

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21 pages, 2504 KB

Open AccessArticle

Optimization and Process Modeling of Plasma Gasifier via Aspen Plus and Surrogate Model for Treatment of Municipal Solid Waste

by Hamza Ahmad, Ahmad Ali, Kashif Rashid, Ahmed Omer, Riaz Khan, Wajahat Waheed Kazmi and Faysal M. Al-Khulaifi

ChemEngineering 2026, 10(6), 77; https://doi.org/10.3390/chemengineering10060077 - 16 Jun 2026

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Abstract

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 [...] Read more.

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

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23 pages, 3582 KB

Open AccessReview

Mechanically Programmed Interfaces in Solid-State Lithium Batteries: Pressure-Driven Strategies for High-Rate Stability

by Rashed Kaiser

ChemEngineering 2026, 10(6), 76; https://doi.org/10.3390/chemengineering10060076 - 15 Jun 2026

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Abstract

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 [...] Read more.

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

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21 pages, 2141 KB

Open AccessArticle

Numerical Analysis of Surfactant Influence on Heat Transfer Behavior of TiO₂ Nanocolloid in Laminar Flow

by George Catalin Tofan, Catalin Andrei Tugui, Alina Adriana Minea, Emilian Turcanu and Elena Ionela Chereches

ChemEngineering 2026, 10(6), 75; https://doi.org/10.3390/chemengineering10060075 - 15 Jun 2026

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Abstract

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 [...] Read more.

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

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15 pages, 4995 KB

Open AccessArticle

Nanofluid Flooding as a Sufficient Alternative to Waterflooding for Incremental Oil Recovery from Carbonate Reservoirs

by Sarmad Al-Anssari, Dhifaf Sadeq, Hassanain A. Hassan, Ahmed Hamid Al-Taie, Hasan Ali Abood, Mohammed Mahdi and Zain-Ul-Abedin Arain

ChemEngineering 2026, 10(6), 74; https://doi.org/10.3390/chemengineering10060074 - 15 Jun 2026

Viewed by 357

Abstract

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 [...] Read more.

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

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25 pages, 1303 KB

Open AccessReview

State of the Art in the Use of Lignite and Its Processing Products for the Sorption of Heavy Metals and Organic Pollutants: A Review

by Serhiy Pyshyev, Mariia Shved, Yurii Lypko and Anatolii Hordiienko

ChemEngineering 2026, 10(6), 73; https://doi.org/10.3390/chemengineering10060073 - 12 Jun 2026

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Abstract

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 [...] Read more.

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

(This article belongs to the Special Issue Innovative Approaches for the Environmental Chemical Engineering)

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15 pages, 1494 KB

Open AccessArticle

Smart Tools for Optimizing Dye Loading in Efficient DSSCs: Hybrid ANN-MOGA Strategy

by Mozhgan Hosseinnezhad, Alireza Mahmoudi Nahavandi and Sohrab Nasiri

ChemEngineering 2026, 10(6), 72; https://doi.org/10.3390/chemengineering10060072 - 9 Jun 2026

Viewed by 226

Abstract

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 [...] Read more.

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

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17 pages, 16103 KB

Open AccessArticle

Thiol-Ene Crosslinking of Polysiloxane Networks on Cotton for Durable Hydrophobic Finishes

by Marcin Przybylak, Marta Kaczmarek, Agnieszka Dutkiewicz and Hieronim Maciejewski

ChemEngineering 2026, 10(6), 71; https://doi.org/10.3390/chemengineering10060071 - 2 Jun 2026

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Abstract

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 [...] Read more.

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

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10 pages, 1001 KB

Open AccessArticle

Computational Modeling of the Thermodynamics of Non-Covalent Host–Guest Inclusion Complexes

by Giulia Ciattaglia, Paolo Di Gianvincenzo, Sergio E. Moya, Isabelle Navizet and Marco D’Abramo

ChemEngineering 2026, 10(6), 70; https://doi.org/10.3390/chemengineering10060070 - 1 Jun 2026

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Abstract

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

β

-cyclodextrin in interaction with E- and [...] Read more.

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

β

-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

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16 pages, 7314 KB

Open AccessArticle

Mechanistic Study of CO₂ Absorption in Alkanolamine Solutions Based on Density Functional Theory

by Xinyu Wang, Xiangming Zhao, Hao Wan, Fengqiang Miao, Dongdong Ren, Jianxiang Guo, Siyi Luo and Feng Xu

ChemEngineering 2026, 10(6), 69; https://doi.org/10.3390/chemengineering10060069 - 27 May 2026

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Abstract

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 [...] Read more.

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

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22 pages, 3771 KB

Open AccessArticle

Hydrothermal-Assisted Sulfuric Acid Activation of Date Seed-Derived Carbon for High-Performance Supercapacitor Electrodes and Hydrogel Electrolytes

by Nujud Badawi and Ashraf Khalifa

ChemEngineering 2026, 10(6), 68; https://doi.org/10.3390/chemengineering10060068 - 25 May 2026

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Abstract

This study aims to develop a sustainable, low-cost, and high-performance supercapacitor electrode by valorizing waste date seeds (Phoenix dactylifera) into activated carbon and integrating it with a polymer-based hydrogel electrolyte. Waste date seeds were successfully converted into high-performance activated carbon through [...] Read more.

This study aims to develop a sustainable, low-cost, and high-performance supercapacitor electrode by valorizing waste date seeds (Phoenix dactylifera) into activated carbon and integrating it with a polymer-based hydrogel electrolyte. Waste date seeds were successfully converted into high-performance activated carbon through hydrothermal carbonization followed by sulfuric acid (H₂SO₄) chemical activation. The obtained date seed activated carbon (DSAC) was applied as an electrode material and incorporated into a hydrogel electrolyte for supercapacitor applications. Structural, thermal, and morphological analyses using SEM, FTIR, XRD, and TGA confirmed the formation of a predominantly microporous carbon framework enriched with oxygen-containing functional groups, indicating effective carbonization and activation. The porous structure and surface chemistry contributed to enhanced electrochemical behavior. The electrochemical behavior of the prepared DSAC electrode was investigated through cyclic voltammetry (CV) and galvanostatic charge–discharge (GCD) analyses. The material exhibited a highest specific capacitance of 179 F g⁻¹ at a scan rate of 5 mV s⁻¹ and 159 F g⁻¹ at a current density of 0.2 A g⁻¹, demonstrating reliable and stable capacitive characteristics suitable for biomass-derived carbon-based supercapacitor applications. The device also exhibited excellent cycling stability over 5500 cycles, confirming long-term durability. The results demonstrate a promising and environmentally friendly strategy for advanced energy storage systems. Furthermore, the sustainability and cost-effectiveness of the proposed approach are attributed to the utilization of abundant date seed biomass and the simplicity of the hydrothermal–chemical activation process. The enhanced electrochemical performance is primarily associated with the hierarchical porous structure of the activated carbon and the improved ion transport facilitated by the hydrogel electrolyte, which collectively contribute to stable capacitive behavior and long-term cycling durability. Full article

(This article belongs to the Special Issue Advanced Functional Materials and Interfaces for Electrochemical Energy Storage and Environmental Catalysis)

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