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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 109, 2011 - Issue 14
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Research Articles

Intramolecular association within the SAFT framework

Ane S. Avlund Department of Chemical and Biochemical Engineering, Center for Energy Resources Engineering (CERE), Technical University of Denmark, Lyngby, DK-2800, Denmark
,
Georgios M. Kontogeorgis Department of Chemical and Biochemical Engineering, Center for Energy Resources Engineering (CERE), Technical University of Denmark, Lyngby, DK-2800, DenmarkCorrespondence[email protected]
&
Walter G. Chapman Department of Chemical and Biomolecular Engineering, Rice University, Houston, TX-77005-1827, USA
Pages 1759-1769 | Received 01 Mar 2011, Accepted 04 May 2011, Published online: 12 Jul 2011

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S. A. Febra, A. Aasen, C. S. Adjiman, G. Jackson & A. Galindo. (2019) Intramolecular bonding in a statistical associating fluid theory of ring aggregates. Molecular Physics 117:23-24, pages 3884-3912.
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Ioannis Tsivintzelis, Martin Gamel Bjørner & Georgios M. Kontogeorgis. (2018) Recent advances with association models for practical applications. Molecular Physics 116:15-16, pages 1921-1944.
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Riccardo Fantoni & Giorgio Pastore. (2015) Wertheim perturbation theory: thermodynamics and structure of patchy colloids. Molecular Physics 113:17-18, pages 2593-2607.
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Simon Dufal, Thomas Lafitte, Andrew J. Haslam, Amparo Galindo, Gary N.I. Clark, Carlos Vega & George Jackson. (2015) The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids. Molecular Physics 113:9-10, pages 948-984.
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Articles from other publishers (20)

Daria Grigorash, Dmytro Mihrin, René Wugt Larsen, Erling H. Stenby & Wei Yan. (2024) Phase equilibria modeling of cross-associating systems guided by a quantum chemical multi-conformational framework. Chemical Engineering Science 284, pages 119404.
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W. E.Acree, C.Panayioto & I.Zuburtikudis. (2023) COSMO-RS and LSER Models of Solution Thermodynamics: Towards a COSMO-LSER Equation of State Model of Fluids. Journal of Molecular Liquids, pages 122992.
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Jáchym Pavliš, Alex Mathers, Michal Fulem & Martin Klajmon. (2023) Can Pure Predictions of Activity Coefficients from PC-SAFT Assist Drug–Polymer Compatibility Screening?. Molecular Pharmaceutics 20:8, pages 3960-3974.
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Carl T. Lira, J. Richard Elliott, Sumnesh Gupta & Walter G. Chapman. (2022) Wertheim’s Association Theory for Phase Equilibrium Modeling in Chemical Engineering Practice. Industrial & Engineering Chemistry Research 61:42, pages 15678-15713.
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Michael P. Howard, Zachary M. Sherman, Delia J. Milliron & Thomas M. Truskett. (2021) Wertheim’s thermodynamic perturbation theory with double-bond association and its application to colloid–linker mixtures. The Journal of Chemical Physics 154:2.
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Georgios M. Kontogeorgis, Xiaodong Liang, Alay Arya & Ioannis Tsivintzelis. (2020) Equations of state in three centuries. Are we closer to arriving to a single model for all applications?. Chemical Engineering Science: X 7, pages 100060.
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Rafael T. C. S. Ribeiro, André L. Alberton, Márcio L. L. Paredes, Georgios M. Kontogeorgis & Xiaodong Liang. (2018) Extensive Study of the Capabilities and Limitations of the CPA and sPC-SAFT Equations of State in Modeling a Wide Range of Acetic Acid Properties. Industrial & Engineering Chemistry Research 57:16, pages 5690-5704.
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Hosseinali Zarei & Sattar Mahmoudi Asl. (2018) Thermodynamic properties and sPC-SAFT modeling of 2-ethoxyethanol, 2-propoxyethanol and 2-butoxyethanol from T  = (293.15–413.15) K and pressure up to 30 MPa. Fluid Phase Equilibria 457, pages 52-61.
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Ksenia Emelyanova, Igor Gotlib, Anna Shishkina, Michail Voznesenskiy & Alexey Victorov. (2016) Molecular Thermodynamic Modeling of Self-Assembly into Branches and Spatial Networks in Solution. Journal of Chemical & Engineering Data 61:12, pages 4013-4022.
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Deepti Ballal & Walter G. Chapman. (2015) Competition between Intra- and Intermolecular Association of Chain Molecules with Water-like Solvent. The Journal of Physical Chemistry B 119:22, pages 6792-6802.
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A.O. Ivanov, S.S. Kantorovich, L. Rovigatti, J.M. Tavares & F. Sciortino. (2015) Low temperature structural transitions in dipolar hard spheres: The influence on magnetic properties. Journal of Magnetism and Magnetic Materials 383, pages 272-276.
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J. M. Tavares, N. G. Almarza & M. M. Telo da Gama. (2015) Generalization of Wertheim's theory for the assembly of various types of rings. Soft Matter 11:29, pages 5828-5838.
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J. M. Tavares, N. G. Almarza & M. M. Telo da Gama. (2014) Three-dimensional patchy lattice model: Ring formation and phase separation. The Journal of Chemical Physics 140:4.
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Lorenzo Rovigatti, José Maria Tavares & Francesco Sciortino. (2013) Self-Assembly in Chains, Rings, and Branches: A Single Component System with Two Critical Points. Physical Review Letters 111:16.
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Georgios M. Kontogeorgis. (2013) Association theories for complex thermodynamics. Chemical Engineering Research and Design 91:10, pages 1840-1858.
Crossref
. 2013. Liquid‐State Physical Chemistry. Liquid‐State Physical Chemistry 325 369 .
Sofia Kantorovich, Alexey O. Ivanov, Lorenzo Rovigatti, José Maria Tavares & Francesco Sciortino. (2013) Nonmonotonic Magnetic Susceptibility of Dipolar Hard-Spheres at Low Temperature and Density. Physical Review Letters 110:14.
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Ioannis Tsivintzelis & Georgios M. Kontogeorgis. (2012) Capabilities and Limitations of an Association Theory for Chemicals in Liquid or Supercritical Solvents. Industrial & Engineering Chemistry Research 51:41, pages 13496-13517.
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José Maria Tavares, Lorenzo Rovigatti & Francesco Sciortino. (2012) Quantitative description of the self-assembly of patchy particles into chains and rings. The Journal of Chemical Physics 137:4.
Crossref
Ane S. Avlund, Georgios M. Kontogeorgis & Michael L. Michelsen. (2011) Application of Simplified PC-SAFT to Glycol Ethers. Industrial & Engineering Chemistry Research 51:1, pages 547-555.
Crossref

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