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Journal articles on the topic 'Thermodynamic modelling using COSMO-RS'

Author: Grafiati

Published: 5 October 2024

Last updated: 19 July 2025

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1

Fontenele, Maria, Vincent Dumouilla, Baptiste Boit, and Claude-Gilles Dussap. "Molecular Modelling and Prediction of the Physicochemical Properties of Polyols in Aqueous Solution." MATEC Web of Conferences 407 (2025): 04003. https://doi.org/10.1051/matecconf/202540704003.

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Roquette is a producer of plant-based ingredients. Modelling, simulation, and predictive thermodynamic models are the tools that allow for the characterization of the physicochemical properties of material flows in order to optimize and control their industrial processes. These involve aqueous mixtures of polyols with a high dry matter content. Mannitol and sorbitol are diastereoisomers that have almost identical chemical structures but very different physicochemical properties: for example, the solubility of sorbitol in water is 2.5 kg/kg of water, while mannitol has a solubility of 0.25 kg/k

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2

Roy, Sandra, Mounir Jaidann, Sophie Ringuette, Louis-Simon Lussier, and Hakima Abou-Rachid. "Predictions of thermodynamic properties of energetic materials using COSMO-RS." Procedia Computer Science 1, no. 1 (2010): 1203–11. http://dx.doi.org/10.1016/j.procs.2010.04.134.

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3

Kahlen, Jens, Kai Masuch, and Kai Leonhard. "Modelling cellulose solubilities in ionic liquids using COSMO-RS." Green Chemistry 12, no. 12 (2010): 2172. http://dx.doi.org/10.1039/c0gc00200c.

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4

Mechergui, Amal, Alsu I. Akhmetshina, Olga V. Kazarina, Maria E. Atlaskina, Anton N. Petukhov, and Ilya V. Vorotyntsev. "Acidic Gases Solubility in Bis(2-Ethylhexyl) Sulfosuccinate Based Ionic Liquids Using the Predictive Thermodynamic Model." Membranes 10, no. 12 (2020): 429. http://dx.doi.org/10.3390/membranes10120429.

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To properly design ionic liquids (ILs) adopted for gases separation uses, a knowledge of ILs thermodynamic properties as well their solubilities with the gases is essential. In the present article, solubilities of CO2 and H2S in bis(2-Ethylhexyl)sulfosuccinate based ILs were predicted using the conductor like screening model for real solvents COSMO-RS. According to COSMO-RS calculations, the influence of the cation change was extensively analyzed. The obtained data are used for the prediction of adequate solvent candidates. Moreover, to understand the intrinsic behavior of gases solubility the

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5

Dong, Shilong, Xiaoyan Sun, Lili Wang, et al. "Prediction, Application, and Mechanism Exploration of Liquid–Liquid Equilibrium Data in the Extraction of Aromatics Using Sulfolane." Processes 11, no. 4 (2023): 1228. http://dx.doi.org/10.3390/pr11041228.

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Liquid–liquid equilibrium (LLE) data are critical for the design and optimization of processes for extracting aromatics. Partial LLE data for the non-aromatic–aromatic–sulfolane ternary system were acquired at 313.15 K and 101.3 kPa. The LLE data for the extraction of aromatics using sulfolane were predicted using the COSMO-RS model. Correspondingly, the predicted and experimental data were analyzed using the root mean square deviation (RMSD), distribution coefficient (D), and separation factor (S). The COSMO-RS model could better predict the LLE data for the extraction of aromatics by sulfola

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6

Hyttinen, Noora, Reyhaneh Heshmatnezhad, Jonas Elm, Theo Kurtén та Nønne L. Prisle. "Technical note: Estimating aqueous solubilities and activity coefficients of mono- and <i>α</i>,<i>ω</i>-dicarboxylic acids using COSMO<i>therm</i>". Atmospheric Chemistry and Physics 20, № 21 (2020): 13131–43. http://dx.doi.org/10.5194/acp-20-13131-2020.

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Abstract. We have used the COSMOtherm program to estimate activity coefficients and solubilities of mono- and α,ω-dicarboxylic acids and water in binary acid–water systems. The deviation from ideality was found to be larger in the systems containing larger acids than in the systems containing smaller acids. COnductor-like Screening MOdel for Real Solvents (COSMO-RS) underestimates experimental monocarboxylic acid activity coefficients by less than a factor of 2, but experimental water activity coefficients are underestimated more especially at high acid mole fractions. We found a better agreem

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Kurnia, Kiki Adi, Choo Jia How, Pranesh Matheswaran, Mohd Hilmi Noh, and M. Amin Alamsjah. "Insight into the molecular mechanism that controls the solubility of CH4 in ionic liquids." New Journal of Chemistry 44, no. 2 (2020): 354–60. http://dx.doi.org/10.1039/c9nj04973h.

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The electrostatic – misfit energy arise from repulsive interaction of CH<sub>4</sub> plays a dominant role in determining its solubility in ILs. Modelling using COSMO-RS shows that IL size and van der Walls forces only have marginal influences on CH<sub>4</sub> solubility.

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8

Pilli, Santhi Raju, Tamal Banerjee, and Kaustubha Mohanty. "Ionic Liquids as Green Solvents for the Extraction of Endosulfan from Aqueous Solution: A Quantum Chemical Approach." Chemical Product and Process Modeling 8, no. 1 (2013): 1–14. http://dx.doi.org/10.1515/cppm-2013-0001.

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Abstract This work presents a judicious screening of 986 possible ionic liquid (IL) combinations for the removal of Endosulfan using COSMO-RS (Conductor-like Screening Model for Real Solvents) model. Initially, benchmarking studies have been carried out for α-Endosulfan, β-Endosulfan, Endosulfan sulfate, Endosulfan-alcohol, Endosulfan lactone, and Endosulfan ether by comparing COSMO-RS experimental and predicted octanol–water partition coefficients. Thereafter, COSMO-RS selectivity predictions were done on 986 ionic liquid combinations at infinite dilution. The order of selectivity for the fiv

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Qin, Yanmin, Xiaopeng Chen, Linlin Wang та ін. "Experimental Determination and Computational Prediction of Dehydroabietic Acid Solubility in (−)-α-Pinene + (−)-β-Caryophyllene + P-Cymene System". Molecules 27, № 4 (2022): 1220. http://dx.doi.org/10.3390/molecules27041220.

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The solubility of dehydroabietic acid in (−)-α-pinene, p-cymene, (−)-β-caryophyllene, (−)-α-pinene + p-cymene, (−)-β-caryophyllene + p-cymene and (−)-α-pinene + (−)-β-caryophyllene were determined using the laser monitoring method at atmospheric pressure. The solubility of dehydroabietic acid was positively correlated with temperature from 295.15 to 339.46 K. (−)-α-pinene, p-cymene, and (−)-β-caryophyllene were found to be suitable for the solubilization of dehydroabietic acid. In addition, the non-random two liquid (NRTL), universal quasi-chemical (UNIQUAC), modified Apelblat, modified Wilson

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10

Jeliński, Tomasz, and Piotr Cysewski. "Quantification of Caffeine Interactions in Choline Chloride Natural Deep Eutectic Solvents: Solubility Measurements and COSMO-RS-DARE Interpretation." International Journal of Molecular Sciences 23, no. 14 (2022): 7832. http://dx.doi.org/10.3390/ijms23147832.

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Solubility of active pharmaceutical ingredients is an important aspect of drug processing and formulation. Although caffeine was a subject of many studies aiming to quantify saturated solutions, many applied solvents suffer from not being environmentally friendly. This work fills this gap by presenting the results of solubility measurements in choline chloride natural deep eutectic solvents, ccNADES, comprising one of seven of the following polyalcohols: glycerol, sorbitol, xylitol, glucose, sucrose, maltose and fructose. The ratio of ccNADES components was optimized for maximizing caffeine so

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11

Abdallah, Maha M., Simon Müller, Andrés González de Castilla, et al. "Physicochemical Characterization and Simulation of the Solid–Liquid Equilibrium Phase Diagram of Terpene-Based Eutectic Solvent Systems." Molecules 26, no. 6 (2021): 1801. http://dx.doi.org/10.3390/molecules26061801.

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The characterization of terpene-based eutectic solvent systems is performed to describe their solid–liquid phase transitions. Physical properties are measured experimentally and compared to computed correlations for deep eutectic solvents (DES) and the percentage relative error er for the density, surface tension, and refractive index is obtained. The thermodynamic parameters, including the degradation, glass transition and crystallization temperatures, are measured using DSC and TGA. Based on these data, the solid–liquid equilibrium phase diagrams are calculated for the ideal case and predict

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12

Bezold, Franziska, Maria E. Weinberger, and Mirjana Minceva. "Assessing solute partitioning in deep eutectic solvent-based biphasic systems using the predictive thermodynamic model COSMO-RS." Fluid Phase Equilibria 437 (April 2017): 23–33. http://dx.doi.org/10.1016/j.fluid.2017.01.001.

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13

Mohd Rasdi, Fairuz Liyana, Revathi Jeyaseelan, Mohd Faisal Taha, and Mohamad Amirul Ashraf Mohd Razip. "Optimization of CO2 Capture Using a New Aqueous Hybrid Solvent (MDEA-[TBPA][TFA]) with a Low Heat Capacity: Integration of COSMO-RS and RSM Approaches." Processes 12, no. 12 (2024): 2626. http://dx.doi.org/10.3390/pr12122626.

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This study aims to evaluate the performance of a new hybrid solvent, comprising aqueous MDEA and tetrabutylphosphonium trifluoroacetate ([TBP][TFA]), for CO2 capture and to optimize its CO2 absorption efficiency. First, this study focused on predicting the thermodynamic properties of aqueous MDEAs and [TBP][TFA] and their interaction energy with CO2 using COSMO-RS. Based on the prediction, it aligns with the principle that CO2 solubility in the MDEA-[TBP][TFA] hybrid solvent decreases as the Henry’s Law constant increases, with the interactions primarily governed by van der Waals forces and hy

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14

Cysewski, Piotr, Maciej Przybyłek, and Tomasz Jeliński. "Intermolecular Interactions as a Measure of Dapsone Solubility in Neat Solvents and Binary Solvent Mixtures." Materials 16, no. 18 (2023): 6336. http://dx.doi.org/10.3390/ma16186336.

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Dapsone is an effective antibacterial drug used to treat a variety of conditions. However, the aqueous solubility of this drug is limited, as is its permeability. This study expands the available solubility data pool for dapsone by measuring its solubility in several pure organic solvents: N-methyl-2-pyrrolidone (CAS: 872-50-4), dimethyl sulfoxide (CAS: 67-68-5), 4-formylmorpholine (CAS: 4394-85-8), tetraethylene pentamine (CAS: 112-57-2), and diethylene glycol bis(3-aminopropyl) ether (CAS: 4246-51-9). Furthermore, the study proposes the use of intermolecular interactions as molecular descrip

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15

Królikowska, Marta, Michał Skonieczny, Kamil Paduszyński, and Maciej Zawadzki. "Vapor Pressure and Physicochemical Properties of {LiBr + IL-Based Additive + Water} Mixtures: Experimental Data and COSMO-RS Predictions." Journal of Solution Chemistry 50, no. 4 (2021): 473–502. http://dx.doi.org/10.1007/s10953-021-01071-w.

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AbstractIn recent years, many compounds have been proposed as additives to conventional working fluids to improve the performance of the absorption refrigeration system. The main aim of this research is to show the influence of ionic liquid based additives on thermodynamic and physicochemical properties of {LiBr + water} solutions. The following additives: 3-(1-methyl-morpholinium)propane-1-sulfonate, N,N-di(2-hydroxyethyl)-N,N-dimethylammonium bromide, and N,N,N-tri(2-hydroxy-ethyl)-N-methylammonium bromide have been added to aqueous lithium bromide solutions (IL to LiBr mass fraction, w2 = 0

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Ferro, Víctor R., Sonia Merino, Rafael Lopez, and José L. Valverde. "An Insight into the Molecular Electronic Structure of Graphene Oxides and Their Interactions with Molecules of Different Polarities Using Quantum Chemical and COSMO-RS Calculations." Molecules 29, no. 16 (2024): 3839. http://dx.doi.org/10.3390/molecules29163839.

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A systematic theoretical study on the molecular electronic structure of graphene and its oxides, including their interactions with molecular species of different polarity, was carried out. The influence of the O/C atomic ratio in the graphene oxides was also evaluated. Quantum chemical and COSMO-based statistical-thermodynamic calculations were performed. Geometry optimizations demonstrated that graphene sheets are structurally distorted by oxygen substitution, although they show high resistance to deformation. Furthermore, under axial O-C bonding, proton-donor and proton-acceptor centers are

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17

Putra, Venansius G. P., Weni Chaniago, Nuzulia Izmi, et al. "Assessment of Solvent Extraction using Sonication to Recover Tryptophan from Kappaphycus alvarezii (Doty) Doty ex Silva: Experimental and Modelling." Trends in Sciences 21 (July 24, 2024): Manuscript. http://dx.doi.org/10.48048/tis.2024.8197.

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The application of Kappaphycus alvarezii in the food system has attracted researchers due to its bioactive compounds, including tryptophan. The present study was conducted to extract tryptophan from K. alvarezii with the aid of sonication. A reduced multilevel factorial design was conducted to evaluate the effect of solvent, ultrasound power, duty-pulse cycle, time and temperature on the recovery of tryptophan. Analysis of variance suggested that the type of solvent and combination setting of power and duty-pulse cycle significantly influenced the extraction (p < 0.05). In contrast, extract

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18

Hazim Chan, Nurshakirin, Hanee Farzana Hizaddin, Ramalingam Anantharaj, and Tamal Banerjee. "Ethylsulphate-Based Ionic Liquids in the Liquid–Liquid Extraction of Pyrrole and Pyridine from Isododecane at 298.15 K." Chemical Product and Process Modeling 10, no. 3 (2015): 161–71. http://dx.doi.org/10.1515/cppm-2014-0027.

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Abstract Ternary liquid-liquid equilibria for four systems containing ionic liquids {1-ethyl-3-methylimidazolium ethylsulphate ([EMIM][EtSO4]) and 1-ethyl-3-methylpyridinium ethylsulphate ([EMPY][EtSO4])}(1)+pyrrole/pyridine(2)+isododecane (3) have been determined at 298.15 K. The solute distribution coefficient and selectivity were calculated from experimental LLE data. All systems showed high distribution coefficient and selectivity values at the entire range of pyrrole or pyridine in feed. The consistency of experimental data was ascertained by applying the Othmer-Tobias and hand equations.

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19

Słupek, Edyta, Patrycja Makoś, and Jacek Gębicki. "Theoretical and Economic Evaluation of Low-Cost Deep Eutectic Solvents for Effective Biogas Upgrading to Bio-Methane." Energies 13, no. 13 (2020): 3379. http://dx.doi.org/10.3390/en13133379.

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This 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 chloride: oxalic acid in a 1:2 molar ratio (ChCl:OA 1:2) were selected as the most effective absorbents. The σ-profile and σ-potential were used in order to explain

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20

Walker, Pierre J., Tianpu Zhao, Andrew J. Haslam, and George Jackson. "Ab initio development of generalized Lennard-Jones (Mie) force fields for predictions of thermodynamic properties in advanced molecular-based SAFT equations of state." Journal of Chemical Physics 156, no. 15 (2022): 154106. http://dx.doi.org/10.1063/5.0087125.

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A methodology for obtaining molecular parameters of a modified statistical associating fluid theory for variable-range interactions of Mie form (SAFT-VR Mie) equation of state (EoS) from ab initio calculations is proposed for non-associative species that can be modeled as single spherical segments. The methodology provides a strategy to map interatomic or intermolecular potentials obtained from ab initio quantum-chemistry calculations to the corresponding Mie potentials that can be used within the SAFT-VR Mie EoS. The inclusion of corrections for quantum and many-body effects allows for an exc

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21

Lazović, Mila, Ilija Cvijetić, Milica Jankov, Dušanka Milojković-Opsenica, Jelena Trifković, and Petar Ristivojević. "Efficiency of Natural Deep Eutectic Solvents to Extract Phenolic Compounds from Agrimonia eupatoria: Experimental Study and In Silico Modelling." Plants 11, no. 18 (2022): 2346. http://dx.doi.org/10.3390/plants11182346.

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To replace common organic solvents that present inherent toxicity and have high volatility and to improve the extraction efficiency, a range of natural deep eutectic solvents (NADESs) were evaluated for the extraction of phenolic compounds from Agrimonia eupatoria. Screening of NADES efficiency was carried out based on the total phenolic and flavonoid content and radical-scavenging activity, determined by spectrophotometry, as well as phenolic compounds quantified, obtained using ultra-high-performance liquid chromatography with a diode array detector and a triple-quadrupole mass spectrometer.

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22

Alluri, Venkata Sai Priyatham Varma, William (Hoang Chi Hieu) Nguyen, and Amr Henni. "Determination of the Dissociation Constants (pKa) of Eight Amines of Importance in Carbon Capture: Computational Chemistry Calculations, and Artificial Neural Network Models." Liquids 3, no. 2 (2023): 214–45. http://dx.doi.org/10.3390/liquids3020016.

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This work focuses on determining the dissociation constants (pKa) of eight amines, namely, 3-(Diethylamino) propylamine, 1,3-Diaminopentane, 3-Butoxypropylamine, 2-(Methylamino) ethanol, Bis(2-methoxyethyl) amine, α-Methylbenzylamine, 2-Aminoheptane, and 3-Amino-1-phenylbutane, within temperatures ranging from 293.15 K to 323.15 K. The thermodynamic properties of the protonated reactions were regressed from the pKa work. In addition, the protonated order of both 3-(Diethylamino) propylamine and 1,3-Diaminopentane were determined using computational chemistry methods owing to their unsymmetrica

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23

Elboughdiri, Noureddine, Hana Ferkous, Karima Rouibah, et al. "Comprehensive Investigation of Cu2+ Adsorption from Wastewater Using Olive-Waste-Derived Adsorbents: Experimental and Molecular Insights." International Journal of Molecular Sciences 25, no. 2 (2024): 1028. http://dx.doi.org/10.3390/ijms25021028.

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This study investigates the efficacy of adsorbents from locally sourced olive waste—encompassing olive skins, leaves, and pits, recovered from the initial centrifugation of olives (OWP)—and a composite with sodium alginate (OWPSA) for the removal of Cu2+ ions from synthetic wastewater. Experimental analyses conducted at room temperature, with an initial Cu2+ concentration of 50 mg/L and a solid/liquid ratio of 1 g/L, showed that the removal efficiencies were approximately 79.54% and 94.54% for OWP and OWPSA, respectively, highlighting the positive impact of alginate on adsorption capacity. Uti

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24

Ortega, Juan, Elena Marrero, and José Palomar. "Description of Thermodynamic Behavior of the Systems Formed by Alkyl Ethanoates with 1-Chloroalkanes Using the COSMO-RS Methodology Contributing with New Experimental Information." Industrial & Engineering Chemistry Research 47, no. 9 (2008): 3253–64. http://dx.doi.org/10.1021/ie071467m.

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25

Cysewski, Piotr, Tomasz Jeliński, and Maciej Przybyłek. "Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations." Molecules 28, no. 2 (2023): 629. http://dx.doi.org/10.3390/molecules28020629.

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Edaravone, 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 between 298.15 K and 313.15 K. Measurements confirmed that ethaline (ETA = ChCl:EG = 1:2) and glyceline (GLE = ChCl:GL = 1:2) are very effective solvents for edaravone.

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26

Rouibah, Karima, Hana Ferkous, Meniai Abdessalam-Hassan, et al. "Exploring the Efficiency of Algerian Kaolinite Clay in the Adsorption of Cr(III) from Aqueous Solutions: Experimental and Computational Insights." Molecules 29, no. 9 (2024): 2135. http://dx.doi.org/10.3390/molecules29092135.

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The current study comprehensively investigates the adsorption behavior of chromium (Cr(III)) in wastewater using Algerian kaolinite clay. The structural and textural properties of the kaolinite clay are extensively characterized through a range of analytical methods, including XRD, FTIR, SEM-EDS, XPS, laser granulometry, N2 adsorption isotherm, and TGA–DTA. The point of zero charge and zeta potential are also assessed. Chromium adsorption reached equilibrium within five minutes, achieving a maximum removal rate of 99% at pH 5. Adsorption equilibrium is modeled using the Langmuir, Freundlich, T

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27

Qin, Hao, Zihao Wang, Zhen Song, Xiang Zhang, and Teng Zhou. "High-Throughput Computational Screening of Ionic Liquids for Butadiene and Butene Separation." Processes 10, no. 1 (2022): 165. http://dx.doi.org/10.3390/pr10010165.

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The separation of 1,3-butadiene (1,3-C4H6) and 1-butene (n-C4H8) is quite challenging due to their close boiling points and similar molecular structures. Extractive distillation (ED) is widely regarded as a promising approach for such a separation task. For ED processes, the selection of suitable entrainer is of central importance. Traditional ED processes using organic solvents suffer from high energy consumption. To tackle this issue, the utilization of ionic liquids (ILs) can serve as a potential alternative. In this work, a high-throughput computational screening of ILs is performed to fin

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Gomes, João Pedro, Rodrigo Silva, Clemente Pedro Nunes, and Domingos Barbosa. "An Alternative Green Solvent for 1,3-Butadiene Extraction." Sustainability 17, no. 7 (2025): 3124. https://doi.org/10.3390/su17073124.

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The separation via the extractive distillation of 1,3-butadiene from C4 hydrocarbon mixtures is an essential step in synthetic rubber and plastic production. Conventional extractive distillation methods rely on solvents such as N,N-dimethylformamide (DMF) and N-methyl-2-pyrrolidone (NMP), which, despite their efficiency, pose significant environmental and health risks. This study investigates the feasibility of replacing these hazardous solvents with 1,2-propylene carbonate (PC), a greener alternative that aligns with REACH restrictions and CEFIC recommendations. The adoption of green solvents

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Kato, Ryo, та Jürgen Gmehling. "Systems with ionic liquids: Measurement of VLE and γ∞ data and prediction of their thermodynamic behavior using original UNIFAC, mod. UNIFAC(Do) and COSMO-RS(Ol)". Journal of Chemical Thermodynamics 37, № 6 (2005): 603–19. http://dx.doi.org/10.1016/j.jct.2005.04.010.

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Fernández, Luis, Juan Ortega, José Palomar, Francisco Toledo, and Elena Marrero. "Description of the Behavior of Dichloroalkanes-Containing Solutions with Three [bXmpy][BF4] Isomers, Using the Experimental Information of Thermodynamic Properties, 1H NMR Spectral and the COSMO-RS-Methodology." Journal of Physical Chemistry B 119, no. 8 (2015): 3527–34. http://dx.doi.org/10.1021/jp510884t.

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31

Tonelli, M., I. Wainer, and E. Curchitser. "A modelling study of the hydrographic structure of the Ross Sea." Ocean Science Discussions 9, no. 6 (2012): 3431–49. http://dx.doi.org/10.5194/osd-9-3431-2012.

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Abstract. Dense water formation around Antarctica is recognized as one of the most important processes to climate modulation, since that is where the linkage between the upper and lower limbs of Global Thermohaline Circulation takes place. Assessing whether these processes may be affected by rapid climate changes and all the related feedbacks may be crucial to fully understand the ocean heat transport and to provide future projections. Applying the Coordinated Ocean-Ice Reference (CORE) normal year forcing we have run a 100-yr simulation using Regional Ocean Model System (ROMS) with explicit s

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32

Navas, Ana, Juan Ortega, Tomás Martín та José Palomar. "Thermodynamic Analysis of Systems Formed by Alkyl Esters with α,ω-Alkyl Dibromides: New Experimental Information and the Use of a Dense Database to Describe Their Behavior Using the UNIFAC Group Contribution Method and the COSMO-RS Methodology". Industrial & Engineering Chemistry Research 49, № 24 (2010): 12726–39. http://dx.doi.org/10.1021/ie101479v.

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Marrero, E., J. Ortega та J. Palomar. "Thermodynamic study of (alkyl esters+α,ω-alkyl dihalides) VII. and for 20 binary mixtures {xCu−1H2u−1CO2C3H7+(1−x)α,ω-ClCH2(CH2)v−2CH2Cl}, where u=1 to 4, α=1 and v=ω=2 to 6. An analysis of behavior using the COSMO-RS methodology". Journal of Chemical Thermodynamics 41, № 3 (2009): 367–82. http://dx.doi.org/10.1016/j.jct.2008.10.007.

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Ramalingam, Anantharaj, and Tamal Banerjee. "Prediction and Validation of Carbon Dioxide Gas Solubility in Ionic Liquids at T=298K and Atmospheric Pressure using Quantum Chemical Approach." Chemical Product and Process Modeling 6, no. 1 (2011). http://dx.doi.org/10.2202/1934-2659.1576.

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Carbon dioxide (CO2) gas solubilities are predicted via quantum chemical calculations, which only requires molecular structure as initial information. The quantum chemical based Conductor like Screening Model for Real Solvents (COSMO-RS) has been adopted for this purpose. Predictions of gas solubility at temperatures ranging from (283.15 to 323.15 K) at 0.1 MPa were done for the IL:[EMIM][TFI]. The relative absolute deviation of around 30% shows that the quality of predictions is highly dependent on the infinite dilution activity coefficient of CO2 in [EMIM][TFI].Additionally thermodynamic par

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Mgxadeni, Ncomeka, Bakusele Kabane, Indra Bahadur, et al. "Thermodynamic Properties, Activity Coefficients at Infinite Dilution and Cosmo‐SAC Modelling of Deep Eutectic Solvents at Different Temperatures." ChemistrySelect 8, no. 30 (2023). http://dx.doi.org/10.1002/slct.202204192.

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AbstractA deep understanding of the solute‐ deep eutectic solvent (DESs) interactions is required for an appropriate selection of DESs as absorption media in the extraction of binary mixtures. As a result, these studies are done to evaluate the values of the activity coefficients at infinite dilution ( ), allowing us to define and understand the nature of these intermolecular interactions comprising DES mixtures with volatile organic solvents at different temperatures using gas liquid chromatography technique to determine the for 34 solutes in DESs [zinc chloride+acetic or phosphoric acid] pre

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Putnam, R., R. Taylor, A. Klamt, F. Eckert, and M. Schiller. "Prediction of Infinite Dilution Activity Coefficients Using COSMO-RS." July 1, 2003. https://doi.org/10.1021/ie020974v.

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Infinite dilution activity coefficients (IDACs) are important characteristics of mixtures because of their ability to predict operating behavior in distillation processes. Thermodynamic models are used to predict IDACs since experimental data can be difficult and costly to obtain. The models most often employed for predictive purposes are the "original and modified UNIFAC Group Contribution Methods" (GCMs). COSMO-RS (COnductor-like Screening MOdel for Real Solvents) is an alternative predictive method for a wide variety of systems that requires a limited minimum number of input parameters. A s

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Mathias, Paul M., Elliott J. Richard, and Andreas Klamt. "Butadiene Purification Using Polar Solvents. Analysis of Solution Nonideality Using Data and Estimation Methods." August 1, 2008. https://doi.org/10.1021/ie070774p.

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The classical problem of 1,3-butadiene recovery from steam cracker C4 hydrocarbons is reconsidered using modern tools of quantum mechanics and molecular simulation. The effectiveness of N,N-dimethylformamide (DMF) and acetonitrile (ACN) to act as extractive-distillation solvents is explored with an emphasis on the predictive capability of various models. The quantum mechanical method of interest is the COSMO-RS method. The chosen molecular simulation method is the SPEADMD model. These methods are compared to conventional methods such as UNIFAC and "thermodynamic intuition". The COSMO-RS method

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Loschen, Christoph, and Andreas Klamt. "Prediction of Solubilities and Partition Coefficients in Polymers Using COSMO-RS." July 16, 2014. https://doi.org/10.1021/ie501669z.

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Recent results concerning the prediction of thermodynamic properties of solutes in polymers are presented. In particular, the computation of vapor–liquid and gas–liquid equilibria (i.e., liquid and gas solubilities) in different polymers and partition coefficients between the polymer and a solvent phase are addressed. Calculations have been carried out using COSMO-RS theory which combines quantum-chemical calculations with efficient statistical thermodynamics for intermolecular interactions. Predictions for vapor–liquid equilibria and for partition coefficients have been improved by incorporat

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Song, Chuang, Reza Shariyati, and Ibrahim Alkhrsan. "Prediction of thermodynamic properties of ionic liquids using the PC-SAFT EoS coupled with COSMO-RS model." Chemical Engineering Research and Design, November 2024. http://dx.doi.org/10.1016/j.cherd.2024.11.030.

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Maha, M. Abdallah, Müller Simon, González de Castilla Andrés, et al. "Physicochemical Characterization and Simulation of the Solid–Liquid Equilibrium Phase Diagram of Terpene-Based Eutectic Solvent Systems." March 23, 2021. https://doi.org/10.3390/molecules26061801.

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The characterization of terpene-based eutectic solvent systems is performed to describe their solid–liquid phase transitions. Physical properties are measured experimentally and compared to computed correlations for deep eutectic solvents (DES) and the percentage relative error e<sub>r</sub> for the density, surface tension, and refractive index is obtained. The thermodynamic parameters, including the degradation, glass transition and crystallization temperatures, are measured using DSC and TGA. Based on these data, the solid–liquid equilibrium phase diagrams are calculat

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Balchandani, Sweta, and Ramesh Singh. "Thermodynamic analysis using COSMO-RS studies of reversible ionic liquid 3-aminopropyl triethoxysilane blended with amine activators for CO2 absorption." Journal of Molecular Liquids, November 2020, 114713. http://dx.doi.org/10.1016/j.molliq.2020.114713.

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Li, Youqi, Xiaopeng Chen, Linlin Wang, et al. "Measurement and Prediction of Isothermal Vapor–Liquid Equilibrium and Thermodynamic Properties of a Turpentine + Rosin System Using the COSMO-RS Model." ACS Omega, May 4, 2022. http://dx.doi.org/10.1021/acsomega.1c05167.

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Kiene, Mats Florian, and Peter Winterhalter. "In Silico‐Supported Methods for Sustainable and Targeted Isolation of Natural Compounds from Side‐Streams of Food Production." Lebensmittelchemie 79, S2 (2025). https://doi.org/10.1002/lemi.202552207.

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The aim of this thesis was to develop resource‐saving, sustainable and toxicologically harmless processes for the extraction of bioactive natural substances from side‐streams of food production that are intended for use in dietary supplements, cosmetics or pharmaceuticals. The “Conductor‐like Screening Model for Real Solvents” (COSMO‐RS), based on thermodynamic calculations, is a suitable in silico model to minimize the necessary preliminary tests. Natural Deep Eutectic Solvents (NADES) are generally formed by mixing hydrogen bond acceptors (HBA) and hydrogen bond donors (HBD) and represent a

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Arrad, Mouad, Kaj Thomsen, Simon Müller, and Irina Smirnova. "Thermodynamic modeling using Extended UNIQUAC and COSMO-RS-ES models: Case study of the cesium nitrate - water system over a large range of temperatures." Fluid Phase Equilibria, January 2024, 114037. http://dx.doi.org/10.1016/j.fluid.2024.114037.

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Martel-Martín, Sonia, Pietro Maria Enrica Di, Alberto Gutiérrez-Vega, et al. "A paradigm for natural eutectic solvents based on fatty acids: Molecular interactions and toxicological considerations." Journal of Molecular Liquids 414, B (2024). https://doi.org/10.1016/j.molliq.2024.126148.

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In this work, we present experimental and molecular modeling results on archetypal hydrophobic natural deep eutectic solvents (NADES) based on fatty acids (octanoic and dodecanoic acid) and menthol, a representative monoterpenoid. Our goal is to provide a multiscale characterization to enhance the understanding of this field by studying these selected archetypical mixtures. We examine their liquid state properties, intermolecular forces, nanoscopic arrangements, toxicity, and environmental impact. The computational study integrates quantum chemistry, molecular dynamics (both all-atom and coars

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Rahmanian, Nejat, Nejmi Söyler, Farai Munashe Wande, and Hamed Hashemi. "An investigation on hydrate prediction and inhibition: An industrial case study." Canadian Journal of Chemical Engineering, June 5, 2024. http://dx.doi.org/10.1002/cjce.25357.

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AbstractThis investigation reports the first study to predict natural gas hydrate formation using both Aspen HYSYS® and HydraFlash software for various gas compositions and thermodynamic inhibitors (monoethylene glycol [MEG] concentrations at 10, 20, 30, and 40 wt.% and methanol concentrations at 10 and 20 wt.%). The simulated predictions are compared with the results of the experimental data in the literature. It has been shown that HydraFlash software can accurately predict hydrate formation conditions for a given industrial case, without having to carry out costly experimental work. This wo

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Klimenko, Kyrylo, and Gonçalo V. S. M. Carrera. "QSPR modeling of selectivity at infinite dilution of ionic liquids." Journal of Cheminformatics 13, no. 1 (2021). http://dx.doi.org/10.1186/s13321-021-00562-8.

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AbstractThe intelligent choice of extractants and entrainers can improve current mixture separation techniques allowing better efficiency and sustainability of chemical processes that are both used in industry and laboratory practice. The most promising approach is a straightforward comparison of selectivity at infinite dilution between potential candidates. However, selectivity at infinite dilution values are rarely available for most compounds so a theoretical estimation is highly desired. In this study, we suggest a Quantitative Structure–Property Relationship (QSPR) approach to the modelli

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