Zeitschriftenartikel zum Thema „Thermodynamic modelling using COSMO-RS“
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Roy, Sandra, Mounir Jaidann, Sophie Ringuette, Louis-Simon Lussier und Hakima Abou-Rachid. „Predictions of thermodynamic properties of energetic materials using COSMO-RS“. Procedia Computer Science 1, Nr. 1 (Mai 2010): 1203–11. http://dx.doi.org/10.1016/j.procs.2010.04.134.
Der volle Inhalt der QuelleKahlen, Jens, Kai Masuch und Kai Leonhard. „Modelling cellulose solubilities in ionic liquids using COSMO-RS“. Green Chemistry 12, Nr. 12 (2010): 2172. http://dx.doi.org/10.1039/c0gc00200c.
Der volle Inhalt der QuelleMechergui, Amal, Alsu I. Akhmetshina, Olga V. Kazarina, Maria E. Atlaskina, Anton N. Petukhov und Ilya V. Vorotyntsev. „Acidic Gases Solubility in Bis(2-Ethylhexyl) Sulfosuccinate Based Ionic Liquids Using the Predictive Thermodynamic Model“. Membranes 10, Nr. 12 (16.12.2020): 429. http://dx.doi.org/10.3390/membranes10120429.
Der volle Inhalt der QuelleDong, Shilong, Xiaoyan Sun, Lili Wang, Yanjing Li, Wenying Zhao, Li Xia und Shuguang Xiang. „Prediction, Application, and Mechanism Exploration of Liquid–Liquid Equilibrium Data in the Extraction of Aromatics Using Sulfolane“. Processes 11, Nr. 4 (16.04.2023): 1228. http://dx.doi.org/10.3390/pr11041228.
Der volle Inhalt der QuelleHyttinen, Noora, Reyhaneh Heshmatnezhad, Jonas Elm, Theo Kurtén und 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, Nr. 21 (09.11.2020): 13131–43. http://dx.doi.org/10.5194/acp-20-13131-2020.
Der volle Inhalt der QuellePilli, Santhi Raju, Tamal Banerjee und 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, Nr. 1 (08.06.2013): 1–14. http://dx.doi.org/10.1515/cppm-2013-0001.
Der volle Inhalt der QuelleKurnia, Kiki Adi, Choo Jia How, Pranesh Matheswaran, Mohd Hilmi Noh und M. Amin Alamsjah. „Insight into the molecular mechanism that controls the solubility of CH4 in ionic liquids“. New Journal of Chemistry 44, Nr. 2 (2020): 354–60. http://dx.doi.org/10.1039/c9nj04973h.
Der volle Inhalt der QuelleQin, Yanmin, Xiaopeng Chen, Linlin Wang, Xiaojie Wei, Weijian Nong, Xuejuan Wei und Jiezhen Liang. „Experimental Determination and Computational Prediction of Dehydroabietic Acid Solubility in (−)-α-Pinene + (−)-β-Caryophyllene + P-Cymene System“. Molecules 27, Nr. 4 (11.02.2022): 1220. http://dx.doi.org/10.3390/molecules27041220.
Der volle Inhalt der QuelleBezold, Franziska, Maria E. Weinberger und 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.
Der volle Inhalt der QuelleJeliński, Tomasz, und 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, Nr. 14 (15.07.2022): 7832. http://dx.doi.org/10.3390/ijms23147832.
Der volle Inhalt der QuelleAbdallah, Maha M., Simon Müller, Andrés González de Castilla, Pavel Gurikov, Ana A. Matias, Maria do Rosário Bronze und Naiara Fernández. „Physicochemical Characterization and Simulation of the Solid–Liquid Equilibrium Phase Diagram of Terpene-Based Eutectic Solvent Systems“. Molecules 26, Nr. 6 (23.03.2021): 1801. http://dx.doi.org/10.3390/molecules26061801.
Der volle Inhalt der QuelleCysewski, Piotr, Maciej Przybyłek und Tomasz Jeliński. „Intermolecular Interactions as a Measure of Dapsone Solubility in Neat Solvents and Binary Solvent Mixtures“. Materials 16, Nr. 18 (21.09.2023): 6336. http://dx.doi.org/10.3390/ma16186336.
Der volle Inhalt der QuelleKrólikowska, Marta, Michał Skonieczny, Kamil Paduszyński und 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, Nr. 4 (April 2021): 473–502. http://dx.doi.org/10.1007/s10953-021-01071-w.
Der volle Inhalt der QuelleFerro, Víctor R., Sonia Merino, Rafael Lopez und 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, Nr. 16 (13.08.2024): 3839. http://dx.doi.org/10.3390/molecules29163839.
Der volle Inhalt der QuellePutra, Venansius G. P., Weni Chaniago, Nuzulia Izmi, Selma Mutiarahma, Kiki Adi Kurnia, Miguel Palma und Widiastuti Setyaningsih. „Assessment of Solvent Extraction using Sonication to Recover Tryptophan from Kappaphycus alvarezii (Doty) Doty ex Silva: Experimental and Modelling“. Trends in Sciences 21 (24.07.2024): Manuscript. http://dx.doi.org/10.48048/tis.2024.8197.
Der volle Inhalt der QuelleHazim Chan, Nurshakirin, Hanee Farzana Hizaddin, Ramalingam Anantharaj und 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, Nr. 3 (01.09.2015): 161–71. http://dx.doi.org/10.1515/cppm-2014-0027.
Der volle Inhalt der QuelleSłupek, Edyta, Patrycja Makoś und Jacek Gębicki. „Theoretical and Economic Evaluation of Low-Cost Deep Eutectic Solvents for Effective Biogas Upgrading to Bio-Methane“. Energies 13, Nr. 13 (01.07.2020): 3379. http://dx.doi.org/10.3390/en13133379.
Der volle Inhalt der QuelleWalker, Pierre J., Tianpu Zhao, Andrew J. Haslam und 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, Nr. 15 (21.04.2022): 154106. http://dx.doi.org/10.1063/5.0087125.
Der volle Inhalt der QuelleLazović, Mila, Ilija Cvijetić, Milica Jankov, Dušanka Milojković-Opsenica, Jelena Trifković und Petar Ristivojević. „Efficiency of Natural Deep Eutectic Solvents to Extract Phenolic Compounds from Agrimonia eupatoria: Experimental Study and In Silico Modelling“. Plants 11, Nr. 18 (08.09.2022): 2346. http://dx.doi.org/10.3390/plants11182346.
Der volle Inhalt der QuelleAlluri, Venkata Sai Priyatham Varma, William (Hoang Chi Hieu) Nguyen und 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, Nr. 2 (20.05.2023): 214–45. http://dx.doi.org/10.3390/liquids3020016.
Der volle Inhalt der QuelleOrtega, Juan, Elena Marrero und 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, Nr. 9 (Mai 2008): 3253–64. http://dx.doi.org/10.1021/ie071467m.
Der volle Inhalt der QuelleElboughdiri, Noureddine, Hana Ferkous, Karima Rouibah, Abir Boublia, Amel Delimi, Krishna Kumar Yadav, Alessandro Erto et al. „Comprehensive Investigation of Cu2+ Adsorption from Wastewater Using Olive-Waste-Derived Adsorbents: Experimental and Molecular Insights“. International Journal of Molecular Sciences 25, Nr. 2 (14.01.2024): 1028. http://dx.doi.org/10.3390/ijms25021028.
Der volle Inhalt der QuelleCysewski, Piotr, Tomasz Jeliński und Maciej Przybyłek. „Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations“. Molecules 28, Nr. 2 (07.01.2023): 629. http://dx.doi.org/10.3390/molecules28020629.
Der volle Inhalt der QuelleRouibah, Karima, Hana Ferkous, Meniai Abdessalam-Hassan, Bencheikh Lehocine Mossab, Abir Boublia, Christel Pierlot, Amdjed Abdennouri et al. „Exploring the Efficiency of Algerian Kaolinite Clay in the Adsorption of Cr(III) from Aqueous Solutions: Experimental and Computational Insights“. Molecules 29, Nr. 9 (04.05.2024): 2135. http://dx.doi.org/10.3390/molecules29092135.
Der volle Inhalt der QuelleKato, Ryo, und 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, Nr. 6 (Juni 2005): 603–19. http://dx.doi.org/10.1016/j.jct.2005.04.010.
Der volle Inhalt der QuelleQin, Hao, Zihao Wang, Zhen Song, Xiang Zhang und Teng Zhou. „High-Throughput Computational Screening of Ionic Liquids for Butadiene and Butene Separation“. Processes 10, Nr. 1 (15.01.2022): 165. http://dx.doi.org/10.3390/pr10010165.
Der volle Inhalt der QuelleFernández, Luis, Juan Ortega, José Palomar, Francisco Toledo und 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, Nr. 8 (17.02.2015): 3527–34. http://dx.doi.org/10.1021/jp510884t.
Der volle Inhalt der QuelleTonelli, M., I. Wainer und E. Curchitser. „A modelling study of the hydrographic structure of the Ross Sea“. Ocean Science Discussions 9, Nr. 6 (06.11.2012): 3431–49. http://dx.doi.org/10.5194/osd-9-3431-2012.
Der volle Inhalt der QuelleNavas, Ana, Juan Ortega, Tomás Martín und 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, Nr. 24 (15.12.2010): 12726–39. http://dx.doi.org/10.1021/ie101479v.
Der volle Inhalt der QuelleMarrero, E., J. Ortega und 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, Nr. 3 (März 2009): 367–82. http://dx.doi.org/10.1016/j.jct.2008.10.007.
Der volle Inhalt der QuelleRamalingam, Anantharaj, und 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, Nr. 1 (07.07.2011). http://dx.doi.org/10.2202/1934-2659.1576.
Der volle Inhalt der QuelleMgxadeni, Ncomeka, Bakusele Kabane, Indra Bahadur, Márcio L. L. Paredes, Rafael de P. Soares, Shailendra Kumar Singh, Faruq Mohammad und Ahmed Abdullah Soleiman. „Thermodynamic Properties, Activity Coefficients at Infinite Dilution and Cosmo‐SAC Modelling of Deep Eutectic Solvents at Different Temperatures“. ChemistrySelect 8, Nr. 30 (07.08.2023). http://dx.doi.org/10.1002/slct.202204192.
Der volle Inhalt der QuelleBalchandani, Sweta, und 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.
Der volle Inhalt der QuelleLi, Youqi, Xiaopeng Chen, Linlin Wang, Xiaojie Wei, Minting Nong, Weijian Nong und Jiezhen Liang. „Measurement and Prediction of Isothermal Vapor–Liquid Equilibrium and Thermodynamic Properties of a Turpentine + Rosin System Using the COSMO-RS Model“. ACS Omega, 04.05.2022. http://dx.doi.org/10.1021/acsomega.1c05167.
Der volle Inhalt der QuelleArrad, Mouad, Kaj Thomsen, Simon Müller und 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, Januar 2024, 114037. http://dx.doi.org/10.1016/j.fluid.2024.114037.
Der volle Inhalt der QuelleRahmanian, Nejat, Nejmi Söyler, Farai Munashe Wande und Hamed Hashemi. „An investigation on hydrate prediction and inhibition: An industrial case study“. Canadian Journal of Chemical Engineering, 05.06.2024. http://dx.doi.org/10.1002/cjce.25357.
Der volle Inhalt der QuelleKlimenko, Kyrylo, und Gonçalo V. S. M. Carrera. „QSPR modeling of selectivity at infinite dilution of ionic liquids“. Journal of Cheminformatics 13, Nr. 1 (26.10.2021). http://dx.doi.org/10.1186/s13321-021-00562-8.
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