Artículos de revistas sobre el tema "Thermodynamic modelling using COSMO-RS"
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Roy, Sandra, Mounir Jaidann, Sophie Ringuette, Louis-Simon Lussier y Hakima Abou-Rachid. "Predictions of thermodynamic properties of energetic materials using COSMO-RS". Procedia Computer Science 1, n.º 1 (mayo de 2010): 1203–11. http://dx.doi.org/10.1016/j.procs.2010.04.134.
Texto completoKahlen, Jens, Kai Masuch y Kai Leonhard. "Modelling cellulose solubilities in ionic liquids using COSMO-RS". Green Chemistry 12, n.º 12 (2010): 2172. http://dx.doi.org/10.1039/c0gc00200c.
Texto completoMechergui, Amal, Alsu I. Akhmetshina, Olga V. Kazarina, Maria E. Atlaskina, Anton N. Petukhov y Ilya V. Vorotyntsev. "Acidic Gases Solubility in Bis(2-Ethylhexyl) Sulfosuccinate Based Ionic Liquids Using the Predictive Thermodynamic Model". Membranes 10, n.º 12 (16 de diciembre de 2020): 429. http://dx.doi.org/10.3390/membranes10120429.
Texto completoDong, Shilong, Xiaoyan Sun, Lili Wang, Yanjing Li, Wenying Zhao, Li Xia y Shuguang Xiang. "Prediction, Application, and Mechanism Exploration of Liquid–Liquid Equilibrium Data in the Extraction of Aromatics Using Sulfolane". Processes 11, n.º 4 (16 de abril de 2023): 1228. http://dx.doi.org/10.3390/pr11041228.
Texto completoHyttinen, Noora, Reyhaneh Heshmatnezhad, Jonas Elm, Theo Kurtén y 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, n.º 21 (9 de noviembre de 2020): 13131–43. http://dx.doi.org/10.5194/acp-20-13131-2020.
Texto completoPilli, Santhi Raju, Tamal Banerjee y 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, n.º 1 (8 de junio de 2013): 1–14. http://dx.doi.org/10.1515/cppm-2013-0001.
Texto completoKurnia, Kiki Adi, Choo Jia How, Pranesh Matheswaran, Mohd Hilmi Noh y M. Amin Alamsjah. "Insight into the molecular mechanism that controls the solubility of CH4 in ionic liquids". New Journal of Chemistry 44, n.º 2 (2020): 354–60. http://dx.doi.org/10.1039/c9nj04973h.
Texto completoQin, Yanmin, Xiaopeng Chen, Linlin Wang, Xiaojie Wei, Weijian Nong, Xuejuan Wei y Jiezhen Liang. "Experimental Determination and Computational Prediction of Dehydroabietic Acid Solubility in (−)-α-Pinene + (−)-β-Caryophyllene + P-Cymene System". Molecules 27, n.º 4 (11 de febrero de 2022): 1220. http://dx.doi.org/10.3390/molecules27041220.
Texto completoBezold, Franziska, Maria E. Weinberger y Mirjana Minceva. "Assessing solute partitioning in deep eutectic solvent-based biphasic systems using the predictive thermodynamic model COSMO-RS". Fluid Phase Equilibria 437 (abril de 2017): 23–33. http://dx.doi.org/10.1016/j.fluid.2017.01.001.
Texto completoJeliński, Tomasz y 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, n.º 14 (15 de julio de 2022): 7832. http://dx.doi.org/10.3390/ijms23147832.
Texto completoAbdallah, Maha M., Simon Müller, Andrés González de Castilla, Pavel Gurikov, Ana A. Matias, Maria do Rosário Bronze y Naiara Fernández. "Physicochemical Characterization and Simulation of the Solid–Liquid Equilibrium Phase Diagram of Terpene-Based Eutectic Solvent Systems". Molecules 26, n.º 6 (23 de marzo de 2021): 1801. http://dx.doi.org/10.3390/molecules26061801.
Texto completoCysewski, Piotr, Maciej Przybyłek y Tomasz Jeliński. "Intermolecular Interactions as a Measure of Dapsone Solubility in Neat Solvents and Binary Solvent Mixtures". Materials 16, n.º 18 (21 de septiembre de 2023): 6336. http://dx.doi.org/10.3390/ma16186336.
Texto completoKrólikowska, Marta, Michał Skonieczny, Kamil Paduszyński y 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, n.º 4 (abril de 2021): 473–502. http://dx.doi.org/10.1007/s10953-021-01071-w.
Texto completoFerro, Víctor R., Sonia Merino, Rafael Lopez y 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, n.º 16 (13 de agosto de 2024): 3839. http://dx.doi.org/10.3390/molecules29163839.
Texto completoPutra, Venansius G. P., Weni Chaniago, Nuzulia Izmi, Selma Mutiarahma, Kiki Adi Kurnia, Miguel Palma y 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 de julio de 2024): Manuscript. http://dx.doi.org/10.48048/tis.2024.8197.
Texto completoHazim Chan, Nurshakirin, Hanee Farzana Hizaddin, Ramalingam Anantharaj y 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, n.º 3 (1 de septiembre de 2015): 161–71. http://dx.doi.org/10.1515/cppm-2014-0027.
Texto completoSłupek, Edyta, Patrycja Makoś y Jacek Gębicki. "Theoretical and Economic Evaluation of Low-Cost Deep Eutectic Solvents for Effective Biogas Upgrading to Bio-Methane". Energies 13, n.º 13 (1 de julio de 2020): 3379. http://dx.doi.org/10.3390/en13133379.
Texto completoWalker, Pierre J., Tianpu Zhao, Andrew J. Haslam y 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, n.º 15 (21 de abril de 2022): 154106. http://dx.doi.org/10.1063/5.0087125.
Texto completoLazović, Mila, Ilija Cvijetić, Milica Jankov, Dušanka Milojković-Opsenica, Jelena Trifković y Petar Ristivojević. "Efficiency of Natural Deep Eutectic Solvents to Extract Phenolic Compounds from Agrimonia eupatoria: Experimental Study and In Silico Modelling". Plants 11, n.º 18 (8 de septiembre de 2022): 2346. http://dx.doi.org/10.3390/plants11182346.
Texto completoAlluri, Venkata Sai Priyatham Varma, William (Hoang Chi Hieu) Nguyen y 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, n.º 2 (20 de mayo de 2023): 214–45. http://dx.doi.org/10.3390/liquids3020016.
Texto completoOrtega, Juan, Elena Marrero y 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, n.º 9 (mayo de 2008): 3253–64. http://dx.doi.org/10.1021/ie071467m.
Texto completoElboughdiri, 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, n.º 2 (14 de enero de 2024): 1028. http://dx.doi.org/10.3390/ijms25021028.
Texto completoCysewski, Piotr, Tomasz Jeliński y Maciej Przybyłek. "Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations". Molecules 28, n.º 2 (7 de enero de 2023): 629. http://dx.doi.org/10.3390/molecules28020629.
Texto completoRouibah, 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, n.º 9 (4 de mayo de 2024): 2135. http://dx.doi.org/10.3390/molecules29092135.
Texto completoKato, Ryo y 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, n.º 6 (junio de 2005): 603–19. http://dx.doi.org/10.1016/j.jct.2005.04.010.
Texto completoQin, Hao, Zihao Wang, Zhen Song, Xiang Zhang y Teng Zhou. "High-Throughput Computational Screening of Ionic Liquids for Butadiene and Butene Separation". Processes 10, n.º 1 (15 de enero de 2022): 165. http://dx.doi.org/10.3390/pr10010165.
Texto completoFernández, Luis, Juan Ortega, José Palomar, Francisco Toledo y 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, n.º 8 (17 de febrero de 2015): 3527–34. http://dx.doi.org/10.1021/jp510884t.
Texto completoTonelli, M., I. Wainer y E. Curchitser. "A modelling study of the hydrographic structure of the Ross Sea". Ocean Science Discussions 9, n.º 6 (6 de noviembre de 2012): 3431–49. http://dx.doi.org/10.5194/osd-9-3431-2012.
Texto completoNavas, Ana, Juan Ortega, Tomás Martín y 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, n.º 24 (15 de diciembre de 2010): 12726–39. http://dx.doi.org/10.1021/ie101479v.
Texto completoMarrero, E., J. Ortega y 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, n.º 3 (marzo de 2009): 367–82. http://dx.doi.org/10.1016/j.jct.2008.10.007.
Texto completoRamalingam, Anantharaj y 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, n.º 1 (7 de julio de 2011). http://dx.doi.org/10.2202/1934-2659.1576.
Texto completoMgxadeni, Ncomeka, Bakusele Kabane, Indra Bahadur, Márcio L. L. Paredes, Rafael de P. Soares, Shailendra Kumar Singh, Faruq Mohammad y Ahmed Abdullah Soleiman. "Thermodynamic Properties, Activity Coefficients at Infinite Dilution and Cosmo‐SAC Modelling of Deep Eutectic Solvents at Different Temperatures". ChemistrySelect 8, n.º 30 (7 de agosto de 2023). http://dx.doi.org/10.1002/slct.202204192.
Texto completoBalchandani, Sweta y 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, noviembre de 2020, 114713. http://dx.doi.org/10.1016/j.molliq.2020.114713.
Texto completoLi, Youqi, Xiaopeng Chen, Linlin Wang, Xiaojie Wei, Minting Nong, Weijian Nong y 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, 4 de mayo de 2022. http://dx.doi.org/10.1021/acsomega.1c05167.
Texto completoArrad, Mouad, Kaj Thomsen, Simon Müller y 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, enero de 2024, 114037. http://dx.doi.org/10.1016/j.fluid.2024.114037.
Texto completoRahmanian, Nejat, Nejmi Söyler, Farai Munashe Wande y Hamed Hashemi. "An investigation on hydrate prediction and inhibition: An industrial case study". Canadian Journal of Chemical Engineering, 5 de junio de 2024. http://dx.doi.org/10.1002/cjce.25357.
Texto completoKlimenko, Kyrylo y Gonçalo V. S. M. Carrera. "QSPR modeling of selectivity at infinite dilution of ionic liquids". Journal of Cheminformatics 13, n.º 1 (26 de octubre de 2021). http://dx.doi.org/10.1186/s13321-021-00562-8.
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