Pure and Applied Chemistry

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• dos Ramos María Carolina, Páez Ana Villegas, Piñeiro Manuel M., Blas Felipe J.: An examination of the excess thermodynamic properties of flexible molecules from a molecular modelling perspective. Fluid Phase Equilibria 2014, 361, 93. <http://dx.doi.org/10.1016/j.fluid.2013.10.027>
• Papaioannou Vasileios, Lafitte Thomas, Avendaño Carlos, Adjiman Claire S., Jackson George, Müller Erich A., Galindo Amparo: Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments. J. Chem. Phys. 2014, 140, 054107. <http://dx.doi.org/10.1063/1.4851455>
• Forte Esther, Llovell Felix, Trusler J.P. Martin, Galindo Amparo: Application of the statistical associating fluid theory for potentials of variable range (SAFT-VR) coupled with renormalisation-group (RG) theory to model the phase equilibria and second-derivative properties of pure fluids. Fluid Phase Equilibria 2013, 337, 274. <http://dx.doi.org/10.1016/j.fluid.2012.09.022>
• Wang Long, Zhao Wei, Wu Liang, Li Liyan, Cai Jun: Improved renormalization group theory for critical asymmetry of fluids. J. Chem. Phys. 2013, 139, 124103. <http://dx.doi.org/10.1063/1.4821599>
• Ghobadi Ahmadreza F., Elliott J. Richard: Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. I. Homogeneous fluids. J. Chem. Phys. 2013, 139, 234104. <http://dx.doi.org/10.1063/1.4838457>
• de Wijn Astrid S., Riesco Nicolas, Jackson George, Martin Trusler J. P., Vesovic Velisa: Viscosity of liquid mixtures: The Vesovic-Wakeham method for chain molecules. Journal Chemical Physics 2012, 136, 074514. <http://dx.doi.org/10.1063/1.3685605>
• Pereira F.E., Keskes E., Galindo A., Jackson G., Adjiman C.S.: Integrated solvent and process design using a SAFT-VR thermodynamic description: High-pressure separation of carbon dioxide and methane. Comput Chem Engrg 2011, 35, 474. <http://dx.doi.org/10.1016/j.compchemeng.2010.06.016>
• Artola Pierre-Arnaud, Pereira Frances E., Adjiman Claire S., Galindo Amparo, Müller Erich A., Jackson George, Haslam Andrew J.: Understanding the fluid phase behaviour of crude oil: Asphaltene precipitation. Fluid Phase Equilb 2011, 306, 129. <http://dx.doi.org/10.1016/j.fluid.2011.01.024>
• Mac Dowell N., Pereira F. E., Llovell F., Blas F. J., Adjiman C. S., Jackson G., Galindo A.: Transferable SAFT-VR Models for the Calculation of the Fluid Phase Equilibria in Reactive Mixtures of Carbon Dioxide, Water, and n-Alkylamines in the Context of Carbon Capture. J Phys Chem B 2011, 115, 8155. <http://dx.doi.org/10.1021/jp107467s>
• Paragand F., Feyzi F., Behzadi B.: Application of the SAFT-VR equation of state to vapor–liquid equilibrium calculations for pure components and binary mixtures using the Sutherland potential. Fluid Phase Equilb 2010, 290, 181. <http://dx.doi.org/10.1016/j.fluid.2009.10.027>
• Tochigi Katsumi, Namae Tooru, Suga Tooru, Matsuda Hiroyuki, Kurihara Kiyofumi, dos Ramos M. Carolina, McCabe Clare: Measurement and prediction of high-pressure vapor–liquid equilibria for binary mixtures of carbon dioxide+n-octane, methanol, ethanol, and perfluorohexane. J Sup Fluids 2010, 55, 682. <http://dx.doi.org/10.1016/j.supflu.2010.10.016>
• dos Ramos María Carolina, Blas Felipe J.: Theoretical investigation of the phase behaviour of model ternary mixtures containing n-alkanes, perfluoro-n-alkanes, and perfluoroalkylalkane diblock surfactants. Molec Phys 2010, 108, 1349. <http://dx.doi.org/10.1080/00268971003692000>
• Peng Yun, Goff Kimberly D., dos Ramos M. Carolina, McCabe Clare: Developing a predictive group-contribution-based SAFT-VR equation of state. Fluid Phase Equilb 2009, 277, 131. <http://dx.doi.org/10.1016/j.fluid.2008.11.008>
• White Ronald P., Lipson Jane E. G.: Chain fluids: Contrasts of theoretical and simulation approaches, and comparison with experimental alkane properties. J Chem Phys 2009, 131, 074109. <http://dx.doi.org/10.1063/1.3200925>
• White Ronald P., Lipson Jane E.G.: Alkane mixtures: Comparisons between theory and experiment for the butane–heptane system. chem phys letts 2008, 458, 313. <http://dx.doi.org/10.1016/j.cplett.2008.05.002>
• Haslam Andrew J., Galindo Amparo, Jackson George: Prediction of binary intermolecular potential parameters for use in modelling fluid mixtures. Fluid Phase Equilb 2008, 266, 105. <http://dx.doi.org/10.1016/j.fluid.2008.02.004>
• Jackson George, Galindo Amparo, Lymperiadis Alexandros, Adjiman Claire S.: A generalisation of the SAFT- group contribution method for groups comprising multiple spherical segments. Fluid Phase Equilb 2008, 274, 85. <http://dx.doi.org/10.1016/j.fluid.2008.08.005>
• Bitaab Ali, Taghikhani Vahid, Ghotbi Cyrus, Ayatollahi Shahab: A modified square well model in obtaining the surface tension of pure and binary mixtures of hydrocarbons. K J CHEM THERMODYN 2008, 40, 1131. <http://dx.doi.org/10.1016/j.jct.2008.02.014>
• de Wijn Astrid S., Vesovic Velisa, Jackson George, Trusler J. P. Martin: A kinetic theory description of the viscosity of dense fluids consisting of chain molecules. J Chem Phys 2008, 128, 204901. <http://dx.doi.org/10.1063/1.2927869>
• Lymperiadis Alexandros, Adjiman Claire S., Galindo Amparo, Jackson George: A group contribution method for associating chain molecules based on the statistical associating fluid theory (SAFT-γ). J Chem Phys 2007, 127, 234903. <http://dx.doi.org/10.1063/1.2813894>
• Carolina Dos Ramos MarÍa, Blas Felipe J.: Theory of phase equilibria for model mixtures of n-alkanes, perfluoroalkanes and perfluoroalkylalkane diblock surfactants. Mole Phys 2007, 105, 1319. <http://dx.doi.org/10.1080/00268970701297575>
• Lafitte Thomas, Bessieres David, Piñeiro Manuel M., Daridon Jean-Luc: Simultaneous estimation of phase behavior and second-derivative properties using the statistical associating fluid theory with variable range approach. J Chem Phys 2006, 124, 024509. <http://dx.doi.org/10.1063/1.2140276>
• Porter J. A., Lipson J. E. G.: The effect of density on the properties of short chain fluids. J Chem Phys 2005, 122, 094906. <http://dx.doi.org/10.1063/1.1851509>
• Dominik Aleksandra, Jain Pallav, Chapman * Walter G.: Modified thermodynamic perturbation theory for fused–sphere dimer fluids. Mole Phys 2005, 103, 1387. <http://dx.doi.org/10.1080/00268970500075297>
• Abu-Sharkh Basel F., Sunaidi Abdallah, Hamad Esam Z.: Thermodynamic perturbation theory for fused sphere hard chain fluids using nonadditive interactions. J Chem Phys 2004, 120, 5795. <http://dx.doi.org/10.1063/1.1647527>
• Porter J. A., Lipson J. E. G.: Comparison of lattice and continuum treatments of n-alkanes with experimental data. J Chem Phys 2004, 121, 5339. <http://dx.doi.org/10.1063/1.1781113>
• BLAS FELIPE J., GALINDO AMPARO, VEGA CARLOS: Study of the solid-liquid-vapour phase equilibria of flexible chain molecules using Wertheim's thermodynamic perturbation theory. Mole Phys 2003, 101, 449. <http://dx.doi.org/10.1080/0026897021000043981>
• PARICAUD PATRICE, GALINDO AMPARO, JACKSON GEORGE: Understanding liquid-liquid immiscibility and LCST behaviour in polymer solutions with a Wertheim TPT1 description. Mole Phys 2003, 101, 2575. <http://dx.doi.org/10.1080/0026897031000123710>
• BONIFÁCIO RUI P., FILIPE EDUARDO J. M., McCABE CLARE, COSTA GOMES MARGARIDA F., PÁDUA AGÍLIO A. H.: Predicting the solubility of xenon in n-hexane and n-perfluorohexane: a simulation and theoretical study. Mole Phys 2002, 100, 2547. <http://dx.doi.org/10.1080/00268970210133170>
• CUMMINGS PETER T., JACKSON GEORGE, ROWLINSON JOHN S.: Keith E. Gubbins: A celebration of statistical mechanics. Mole Phys 2002, 100, 2003. <http://dx.doi.org/10.1080/00268970210142666>
• Blas Felipe J., Vega Lourdes F.: Thermodynamic properties and phase equilibria of branched chain fluids using first- and second-order Wertheim’s thermodynamic perturbation theory. J Chem Phys 2001, 115, 3906. <http://dx.doi.org/10.1063/1.1388544>
• McCabe Clare, Gil-Villegas Alejandro, Jackson George: Gibbs ensemble computer simulation and SAFT-VR theory of non-conformal square-well monomer–dimer mixtures. chem phys letts 1999, 303, 27. <http://dx.doi.org/10.1016/S0009-2614(99)00104-9>
• Jiang Jianwen, Prausnitz John M.: Equation of state for thermodynamic properties of chain fluids near-to and far-from the vapor–liquid critical region. J Chem Phys 1999, 111, 5964. <http://dx.doi.org/10.1063/1.479892>
• VON SOLMS N., O'LENICK R., CHIEW Y. C.: Leonard-Jones chain mixtures: variational theory and Monte Carlo simulation results. Mole Phys 1999, 96, 15. <http://dx.doi.org/10.1080/00268979909482934>
• McCabe C., Galindo A., Gil-Villegas A., Jackson G.: Predicting the High-Pressure Phase Equilibria of Binary Mixtures of n-Alkanes Using the SAFT-VR Approach. Int J Thermophys 1998, 19, 1511. <http://dx.doi.org/10.1007/BF03344903>
• M. NIEVES GARCIA-LISBONA AMPARO GAL: Predicting the high-pressure phase equilibria of binary aqueous solutions of 1-butanol, n-butoxyethanol and n-decylpentaoxyethylene ether (C₁₀E₅) using the SAFT-HS approach. Mole Phys 1998, 93, 57. <http://dx.doi.org/10.1080/002689798169438>
• Gil-Villegas Alejandro, Galindo Amparo, Whitehead Paul J., Mills Stuart J., Jackson George, Burgess Andrew N.: Statistical associating fluid theory for chain molecules with attractive potentials of variable range. J Chem Phys 1997, 106, 4168. <http://dx.doi.org/10.1063/1.473101>
• Potter S. C., Tildesley D. J., Burgess A.N., Rogers S. C.: A transferable potential model for the liquid-vapour equilibria of fluoromethanes. Mole Phys 1997, 92, 825. <http://dx.doi.org/10.1080/002689797169772>
• Archer A. L., Amos M. D., Jackson G., McLure I. A.: The theoretical prediction of the cricital points of alkanes, perfluoroalkanes, and their mixtures using bonded hard-sphere (BHS) theory. Int J Thermophys 1996, 17, 201. <http://dx.doi.org/10.1007/BF01448222>
• Vega C., MacDowell L. G., Padilla P.: Equation of state for hard n-alkane models: Long chains. J Chem Phys 1996, 104, 701. <http://dx.doi.org/10.1063/1.470867>
• VEGA CARLOS, MACDOWELL LUIS G.: Understanding the critical properties of chain molecules. Mole Phys 1996, 88, 1575. <http://dx.doi.org/10.1080/00268979609484537>
• Zhou Yaoqi, Hall Carol K., Stell George: Thermodynamic perturbation theory for fused hard-sphere and hard-disk chain fluids. J Chem Phys 1995, 103, 2688. <http://dx.doi.org/10.1063/1.470528>
• O'Lenick Richard, Chiew Y.C.: Variational theory for Lennard-Jones chains. Mole Phys 1995, 85, 257. <http://dx.doi.org/10.1080/00268979500101091>
• Phan S., Kierlik E., Rosinberg M. L.: An equation of state for fused hard-sphere polyatomic molecules. J Chem Phys 1994, 101, 7997. <http://dx.doi.org/10.1063/1.468226>
• Sear Richard P., Amos Michael D., Jackson George: Bonded hard-sphere theory and computer simulations of polyatomic hard-sphere models of alkanes and their derivatives. Mole Phys 1993, 80, 777. <http://dx.doi.org/10.1080/00268979300102631>
• Walsh John M., Koh Carolyn A., Gubbins Keith E.: Thermodynamics of fluids of small associating molecules. Fluid Phase Equilb 1992, 76, 49. <http://dx.doi.org/10.1016/0378-3812(92)85077-L>
• Amos Michael D., Jackson George: Bonded hard-sphere (BHS) theory for the equation of state of fused hard-sphere polyatomic molecules and their mixtures. J Chem Phys 1992, 96, 4604. <http://dx.doi.org/10.1063/1.462796>
• Green Daron G., Jackson George: Theory of phase equilibria and closed-loop liquid–liquid immiscibility for model aqueous solutions of associating chain molecules: Water +alkanol mixtures. J Chem Phys 1992, 97, 8672. <http://dx.doi.org/10.1063/1.463386>
• Chiew Yee C.: Percus-Yevick integral equation theory for athermal hard-sphere chains. : II. Average intermolecular correlation functions. Mole Phys 1991, 73, 359. <http://dx.doi.org/10.1080/00268979100101251>