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Search results for: conductor-like screening model for real solvents
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Removal of Siloxanes from Model Biogas by Means of Deep Eutectic Solvents in Absorption Process
PublicationThe paper presents the screening of 20 deep eutectic solvents (DESs) composed of tetrapropylammonium bromide (TPABr) and glycols in various molar ratios, and 6 conventional solvents as absorbents for removal of siloxanes from model biogas stream. The screening was achieved using the conductor-like screening model for real solvents (COSMO-RS) based on the comparison of siloxane solubility in DESs. For the DES which was characterized...
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Theoretical and Economic Evaluation of Low-Cost Deep Eutectic Solvents for Effective Biogas Upgrading to Bio-Methane
PublicationThis paper presents the theoretical screening of 23 low-cost deep eutectic solvents (DESs) as absorbents for effective removal of the main impurities from biogas streams using a conductor-like screening model for real solvents (COSMO-RS). Based on thermodynamic parameters, i.e., the activity coefficient, excess enthalpy, and Henry’s constant, two DESs composed of choline chloride: urea in a 1:2 molar ratio (ChCl:U 1:2), and choline...
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Superhydrophobic sponges based on green deep eutectic solvents for spill oil removal from water
PublicationThe paper described a new method for crude oil-water separation by means of superhydrophobic melamine sponges impregnated by deep eutectic solvents (MS-DES). Due to the numerous potential of two-component DES formation, simple and quick screening of 156 non-ionic deep eutectic solvents using COSMO-RS (Conductor-like Screening Model for Real Solvents) computational model was used. DES which were characterized by high solubility...
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Magnetic deep eutectic solvents as efficient media for extraction of furfural and 5-hydroxymethylfurfural from aqueous samples
PublicationThe extraction of furfural (FF) and 5-hydroxymethylfurfural (HMF) from hydrolysates is currently one of the main challenges in bio-refinery. In this work, the separation of FF and HMF from the aqueous phase was carried out using a new type of green solvents – Magnetic Deep Eutectic Solvents (MDES). A conductor-like screening model for realistic solvents (COSMO-RS) was used for the preselection of 400 MDES. MDES which exhibit the...
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Efficient Extraction of Fermentation Inhibitors by Means of Green Hydrophobic Deep Eutectic Solvents
PublicationThe methods for hydrogen yield efficiency improvements, the gaseous stream purification in gaseous biofuels generation, and the biomass pretreatment are considered as the main trends in research devoted to gaseous biofuel production. The environmental aspect related to the liquid stream purification arises. Moreover, the management of post-fermentation broth with the application of various biorefining techniques gains importance....
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Applicability of phenolic acids as effective enhancers of cocrystals solubility of methylxanthines
PublicationApplicability of phenolic acids as potential cocrystal formers for methylxanthine derivatives was analyzed both in terms of cocrystallization probabilities and solubility advantage. The cocrystal formation abilities were evaluated using mixing enthalpy estimated within the conductor like screening model for real solvents (COSMO-RS) framework. The solubility improvement of potential cocrystals was estimated by formulation of the...
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Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations
PublicationEdaravone, acting as a cerebral protective agent, is administered to treat acute brain infarction. Its poor solubility is addressed here by means of optimizing the composition of the aqueous choline chloride (ChCl)-based eutectic solvents prepared with ethylene glycol (EG) or glycerol (GL) in the three different designed solvents compositions. The slurry method was used for spectroscopic solubility determination in temperatures...
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Predicting sulfanilamide solubility in the binary mixtures using a reference solvent approach
PublicationBackground. Solubility is a fundamental physicochemical property of active pharmaceutical ingredients. The optimization of a dissolution medium aims not only to increase solubility and other aspects are to be included such as environmental impact, toxicity degree, availability, and costs. Obtaining comprehensive...
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Experimental and Theoretical Screening for Green Solvents Improving Sulfamethizole Solubility
PublicationSolubility enhancement of poorly soluble active pharmaceutical ingredients is of crucial importance for drug development and processing. Extensive experimental screening is limited due to the vast number of potential solvent combinations. Hence, theoretical models can offer valuable hints for guiding experiments aimed at providing solubility data. In this paper, we explore the possibility of applying quantum-chemistry-derived...
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Solvent Screening for Solubility Enhancement of Theophylline in Neat, Binary and Ternary NADES Solvents: New Measurements and Ensemble Machine Learning
PublicationTheophylline, a typical representative of active pharmaceutical ingredients, was selected to study the characteristics of experimental and theoretical solubility measured at 25 °C in a broad range of solvents, including neat, binary mixtures and ternary natural deep eutectics (NADES) prepared with choline chloride, polyols and water. There was a strong synergistic effect of organic solvents mixed with water, and among the experimentally...
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New Carvone-Based Deep Eutectic Solvents for Siloxanes Capture from Biogas
PublicationDuring biogas combustion, siloxanes form deposits of SiO2 on engine components, thus shortening the lifespan of the installation. Therefore, the development of new methods for the purification of biogas is receiving increasing attention. One of the most effective methods is physical absorption with the use of appropriate solvents. According to the principles of green engineering, solvents should be biodegradable, non-toxic, and...
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Solubility Characteristics of Acetaminophen and Phenacetin in Binary Mixtures of Aqueous Organic Solvents: Experimental and Deep Machine Learning Screening of Green Dissolution Media
PublicationThe solubility of active pharmaceutical ingredients is a mandatory physicochemical characteristic in pharmaceutical practice. However, the number of potential solvents and their mixtures prevents direct measurements of all possible combinations for finding environmentally friendly, operational and cost-effective solubilizers. That is why support from theoretical screening seems to be valuable. Here, a collection of acetaminophen...
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New Screening Protocol for Effective Green Solvents Selection of Benzamide, Salicylamide and Ethenzamide
PublicationNew protocol for screening efficient and environmentally friendly solvents was proposed and experimentally verified. The guidance for solvent selection comes from computed solubility via COSMO-RS approach. Furthermore, solute-solvent affinities computed using advanced quantum chemistry level were used as a rationale for observed solvents ranking. The screening protocol pointed out that 4-formylomorpholine (4FM) is an attractive...
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Deep eutectic solvent-enhanced crop residue adsorbents for eco-efficient volatile organosulfur compounds adsorption from gaseous fuels
PublicationThis study highlights the innovative potential of converting crop residues, typically considered waste, into valuable materials. By modifying these residues with green solvent-based deep eutectic solvents (DES), a novel adsorbent was specifically designed for the selective removal of volatile organosulfur compounds (such as thiophene, sec-butyl mercaptan, and dimethyl disulfide) from biogas streams. The selection of the most effective...
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Lignocellulosic waste biosorbents infused with deep eutectic solvents for biogas desulfurization
PublicationThis paper introduces an innovative method for treating biogas streams, employing lignocellulosic biosorbents infused with environmentally friendly solvents known as deep eutectic solvents (DES). The primary focus of this study was the elimination of volatile organosulfur compounds (VSCs) from model biogas. Biosorbents, including energetic poplar wood, antipka tree, corncobs, and beech wood, were used, each with varying levels...
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Thermodynamics and Intermolecular Interactions of Nicotinamide in Neat and Binary Solutions: Experimental Measurements and COSMO-RS Concentration Dependent Reactions Investigations
PublicationIn this study, the temperature-dependent solubility of nicotinamide (niacin) was measured in six neat solvents and five aqueous-organic binary mixtures (methanol, 1,4-dioxane, acetonitrile, DMSO and DMF). It was discovered that the selected set of organic solvents offer all sorts of solvent effects, including co-solvent, synergistic, and anti-solvent features, enabling flexible tuning of niacin solubility. In addition, differential...
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Experimental and theoretical studies on the Sulfamethazine-Urea and Sulfamethizole-Urea solid-liquid equilibria
PublicationThe miscibility of active pharmaceutical ingredients with excipients is an important aspect in pharmaceutical technology protocols. In this study, the differential scanning calorimetry (DSC) was used for Sulfamethazine-Urea (SI–U) and Sulfamethizole-Urea (SO–U) solid-liquid phase diagrams determination. Both sulfonamides form simple binary eutectics with Urea. The lack of new co-crystal phase formation was confirmed by inspection...
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Finding the Right Solvent: A Novel Screening Protocol for Identifying Environmentally Friendly and Cost-Effective Options for Benzenesulfonamide
PublicationThis study investigated the solubility of benzenesulfonamide (BSA) as a model compound using experimental and computational methods. New experimental solubility data were collected in the solvents DMSO, DMF, 4FM, and their binary mixtures with water. The predictive model was constructed based on the best-performing regression models trained on available experimental data, and their hyperparameters were optimized using a newly...
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Magnetic superhydrophobic melamine sponges for crude oil removal from water
PublicationThis paper proposes the preparation of a new sorbent material based on melamine sponges (MS) with superhydrophobic, superoleophilic, and magnetic properties. This study involved impregnating the surface of commercially available MS with eco-friendly deep eutectic solvents (DES) and Fe3O4 nanoparticles. The DES selection was based on the screening of 105 eutectic mixtures using COSMO-RS modeling. Other parameters affecting the efficiency...
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Tuning Ferulic Acid Solubility in Choline-Chloride- and Betaine-Based Deep Eutectic Solvents: Experimental Determination and Machine Learning Modeling
PublicationDeep eutectic solvents (DES) represent a promising class of green solvents, offering particular utility in the extraction and development of new formulations of natural compounds such as ferulic acid (FA). The experimental phase of the study undertook a systematic investigation of the solubility of FA in DES, comprising choline chloride or betaine as hydrogen bond acceptors and six different polyols as hydrogen bond donors....
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Solubility of dapsone in deep eutectic solvents: Experimental analysis, molecular insights and machine learning predictions
PublicationBackground. Dapsone (DAP) is an anti-inflammatory and antimicrobial active pharmaceutical ingredient used to treat, e.g., AIDS-related diseases. However, low solubility is a feature hampering its efficient use. Objectives. First, deep eutectic solvents...
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Environmental risk- based ranking of solvents by the combination of multimedia model and multi-criteria decision analysis
PublicationA novel procedure for assessing the environmental risk related to solvents emissions has been developed. The assessment of risk is based on hazard and exposure detailed investigations. The potential exposure related to different environmental phases is calculated with basic multimedia model, that gives the percentage distribution of solvent in environmental compartments as a result. Specific hazards– toxicological, environmental...
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Real-time hybrid model of a wind turbine with doubly fed induction generator
PublicationIn recent years renewable sources have been dominating power system. The share of wind power in energy production increases year by year, which meets the need to protect the environment. Possibility of conducting, not only computer simulation, but also laboratory studies of wind turbine operation and impact on the power system and other power devices in laboratory conditions would be very useful. This article presents a method...
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Absorptive Desulfurization of Model Biogas Stream Using Choline Chloride-Based Deep Eutectic Solvents
PublicationThe paper presents a synthesis of deep eutectic solvents (DESs) based on choline chloride (ChCl) as hydrogen bond acceptor and phenol (Ph), glycol ethylene (EG), and levulinic acid (Lev) as hydrogen bond donors in 1:2 molar ratio. DESs were successfully used as absorption solvents for removal of dimethyl disulfide (DMDS) from model biogas steam. Several parameters affecting the absorption capacity and absorption rate have been...
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Automated Valuation Model based on fuzzy and rough set theory for real estate market with insufficient source data
PublicationObjective monitoring of the real estate value is a requirement to maintain balance, increase security and minimize the risk of a crisis in the financial and economic sector of every country. The valuation of real estate is usually considered from two points of view, i.e. individual valuation and mass appraisal. It is commonly believed that Automated Valuation Models (AVM) should be devoted to mass appraisal, which requires a large...
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Purification of model biogas from toluene using deep eutectic solvents
PublicationBiogas from landfills and wastewater treatment facilities typically contain a wide range of volatile organic compounds (VOCs), that can cause severe operational problems when biogas is used as fuel. Among the contaminants commonly occur aromatic compounds, i.e. benzene, ethylbenzene, toluene and xylenes (BTEX). In order to remove BTEX from biogas, different processes can be used. A promising process for VOCs removal is their absorption...
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Laboratory Load Model Based on 150 kVA Power Frequency Converter and Simulink Real-Time – Concept, mplementation, Experiments
PublicationFirst section of the paper provides technical specification of laboratory load model basing on 150 kVA power frequency converter and Simulink Real-Time platform. Assumptions, as well as control algorithm structure is presented. Theoretical considerations based on criteria which load types may be simulated using discussed laboratory setup, are described. As described model contains transformer with thyristor-controlled tap changer,...
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Comparison of a tribological model and real component test methods for lubricated contacts
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Comparison of theoretical deformation with real life model of a steel bridge span
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Using a computational model to compare objective negotiations in real and virtual environments
PublicationZaprezentowano obliczeniowy model negocjacji uwzględniający warunki początkowe, przebieg negocjacji i wyniki negocjacji. Przedstawiono komputerowy system wspomagający rejestrację przebiegu negocjacji i ich wyników oraz analizę negocjacji zgodną z proponowanym modelem.
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Numerical Model of the Aortic Valve Implanted Within Real Human Aorta
PublicationCardiovascular system diseases are the main cause of deaths in developed and developing countries. The main reasons are myocardial infarction, heart failure, stroke and valvular diseases. These are caused mainly by arteriosclerosis. The valvular diseases involve a significant burden for the health care system and their frequency is rising with the patient age. This work describes the tools and numerical models appropriate for modeling...
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Expectation-Maximization Model for Substitution of Missing Values Characterizing Greenness of Organic Solvents
PublicationOrganic solvents are ubiquitous in chemical laboratories and the Green Chemistry trend forces their detailed assessments in terms of greenness. Unfortunately, some of them are not fully characterized, especially in terms of toxicological endpoints that are time consuming and expensive to be determined. Missing values in the datasets are serious obstacles, as they prevent the full greenness characterization of chemicals. A featured...
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A cortex-like model for animal recognition based on texture using feature-selective hashing
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Fluorescence Lifetimes Study of α-Tocopherol and Biological Prenylquinols in Organic Solvents and Model Membranes
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A label-free graphene-based impedimetric biosensor for real-time tracing of the cytokine storm in blood serum; suitable for screening COVID-19 patients
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Solubility of sulfanilamide in binary solvents containing water: Measurements and prediction using Buchowski-Ksiazczak solubility model
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Model-Driven Testing of Real-Time Embedded Systems - From Object Oriented towards Function Oriented Development
PublicationMBD
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Vibration surveillance during ball end milling of curved flexible details on a basis of assessment of assurance of the model of real object
PublicationW pracy przedstawiono nową metodę nadzorowania drgań podczas frezowania zakrzywionych przedmiotów podatnych. Wykorzystano model modalny przedmiotu obrabianego, którego parametry zidentyfikowano na bazie badań doświadczalnych oraz analizy komputerowej. Zastosowanie modelu metody elementów skończonych, którego zachowanie jest zgodne z przedmiotem uformowanym w postaci cienkościennej powierzchni półwalcowej, a następnie - utworzenie...
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Expression of Selected Connexin and Aquaporin Genes and Real-Time Proliferation of Porcine Endometrial Luminal Epithelial Cells in Primary Culture Model
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Laboratoryjny model odbioru oparty na przekształtniku częstotliwości o mocy 150 kVA i platformie Simulink Real-Time – koncepcja, realizacja, badania eksperymentalne
PublicationW artykule opisano koncepcję oraz sposób realizacji laboratoryjnego modelu odbioru o mocy 150 kVA. Odbiornik zaprojektowano w taki sposób, aby umożliwić emulację zmienności mocy dowolnego odbioru. Integralnym elementem modelu jest transformator z energoelektronicznym przełącznikiem zaczepów. W pierwszej części artykułu przedstawiono założenia, strukturę przyjętego algorytmu sterowania, wymieniono i opisano podstawowe wielkości...
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The chapter analyses the K-Means algorithm in its parallel setting. We provide detailed description of the algorithm as well as the way we paralellize the computations. We identified complexity of the particular steps of the algorithm that allows us to build the algorithm model in MERPSYS system. The simulations with the MERPSYS have been performed for different size of the data as well as for different number of the processors used for the computations. The results we got using the model have been compared to the results obtained from real computational environment.
PublicationThe chapter analyses the K-Means algorithm in its parallel setting. We provide detailed description of the algorithm as well as the way we paralellize the computations. We identified complexity of the particular steps of the algorithm that allows us to build the algorithm model in MERPSYS system. The simulations with the MERPSYS have been performed for different size of the data as well as for different number of the processors used...
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Novel analytical approach for real-time monitoring of volatile Maillard reaction products emitted from the sugar-amino acid model system using proton transfer reaction mass spectrometry
PublicationIn the presented research, volatile Maillard reaction products formation in the two sugar-amino acid model systems, namely glucoselysine and ribose-lysine model systems were investigated using proton transfer reaction mass spectrometry. Obtained data were supported by the reference method, i.e., UV/Vis spectrometry. A number of volatile organic compounds were selected based on the correlation of the effect of Maillard reaction...
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Designing Intelligent Factory: Conceptual Framework and Empirical Validation
PublicationThis paper presents a framework for monitoring, analysing and decision making for a smart manufacturing environment. We maintain that this approach could play a vital role in developing an architecture and implementation of Industry 4.0. The proposed model has features like experience based knowledge representation and semantic analysis of engineering objects and manufacturing process. It is also capable of continuous real time...
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Optical method supported by machine learning for dynamics of C‐reactive protein concentrations changes detection in biological matrix samples
PublicationIn this article we present the novel spectroscopy method supported with machine learning for real-time detection of infectious agents in wastewater. In the case of infectious diseases, wastewater monitoring can be used to detect the presence of inflammation biomarkers, such as the proposed C-reactive protein, for monitoring inflammatory conditions and mass screening during epidemics for early detection in communities of concern,...
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Incomplete Cross-Bonding in the MV Line. Experience from the Operation of MV Single Cable Lines
PublicationCable lines are one of the basic components of power systems. Medium and high voltage cables mainly comprise a metallic sheath, which is concentric to the main core conductor. There are several operating schemes of such cable lines, which differ in the place of earthing of sheaths and the possible use of the sheaths and/or conductors crossing. The sheaths cross-bonding is typically done in two places of one cable line section,...
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Creating a Remote Choir Performance Recording Based on an Ambisonic Approach
PublicationThe aim of this paper is three-fold. First, the basics of binaural and ambisonic techniques are briefly presented. Then, details related to audio-visual recordings of a remote performance of the Academic Choir of the Gdańsk University of Technology are shown. Due to the COVID-19 pandemic, artists had a choice, namely, to stay at home and not perform or stay at home and perform. In fact, staying at home brought in the possibility...
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Trends in the new generation of green solvents in extraction processes
PublicationAnalytical chemistry, like other scientific fields, has undergone a number of changes to make it more consistent with the concept of sustainable development. Among the various steps of chemical analysis, without a doubt, sample preparation is the bottleneck in regard to following a green protocol, especially in terms of solvent consumption. Therefore, many attempts have been made to improve the environmental friendliness of this...
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Evaluation of polycaprolactone as a new sorbent coating for determination of polar organic compounds in water samples using membrane–SPME
PublicationCommercially available solid-phase microextraction fibers used for isolation of polar analytes are based on the adsorption phenomenon. In consequence, typical limitations bonded with analytes displacement and matrix effects are very frequent. In the present study, alternative solution is described. Polycaprolactone (PCL) was used for the first time as sorbent to isolate polar organic compounds from water samples using the membrane–solid-phase...
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Robustified estimators of radar elevation angle using a specular multipath model
PublicationWe consider the problem of estimating the elevation angle in the presence of multipath. The proposed method belongs to the class of maximum likelihood-like estimators and employs a modified specular reflection model that accounts for the uncertainty of the steering vector by assuming that they are subject to unknown deterministic perturbations with bounded norms. The analysis, performed using convex optimization methods, allows...
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Deep eutectic solvents – Ideal solution for clean air or hidden danger?
PublicationThe industrial sector is one of the fastest-growing sources of greenhouse gases, due to its excessive energy consumption to meet the rapidly growing demand for energy-intensive products. The use of deep eutectic solvents (DESs) has been studied extensively in order to cope with these harmful gases, but their usage can be an issue in respect to ecological reasons. Do deep eutectic solvents harm the atmosphere? Yes, these solvents...