Browsing CIQSO by Issue Date
Now showing items 120 of 155

Critical behavior and partial miscibility phenomena in binary mixtures of hydrocarbons by the statistical associating fluid theory
(AIP Publishing, 1998)Predictions of critical lines and partial miscibility of binary mixtures of hydrocarbons have been made by using a modified version of the statistical associating fluid theory (SAFT). The socalled softSAFT equation of ... 
Excess Thermodynamic Properties of Chainlike Mixtures. 1. Predictions from the Soft−SAFT Equation of State and Molecular Simulation
(American Institute of Physics, 2000)Monte Carlo simulation and theory are used to calculate excess thermodynamic properties of binary mixtures of LennardJones chains. Chainlike molecules are formed by LennardJones spherical sites that are tangentially bonded. ... 
Improved vapor–liquid equilibria predictions for LennardJones chains from the statistical associating fluid dimer theory: Comparison with Monte Carlo simulations
(2001)The statistical associating fluid theory (SAFT), with monomer and dimer LennardJones (LJ) reference fluids, is used to predict the phase equilibria of pure chains with different lengths. Predictions from the two versions ... 
Thermodynamic properties and phase equilibria of branched chain fluids using first and secondorder Wertheim’s thermodynamic perturbation theory
(AIP Publishing, 2001)We present an extension of the statistical associating fluid theory (SAFT) for branched chain molecules using Wertheim’s first and secondorder thermodynamic perturbation theory with a hardsphere reference fluid (SAFTB). ... 
An examination of the vapourliquid interface of associating fluids using a SAFTDFT approach
(Taylor and Francis, 2001)With a realistic description of the free energy of bulk fluids, it is now possible to make accurate predictions at the molecular level for the phase behaviour of systems as complex as aqueous solutions of amphiphiles, ... 
Extending Wertheim’s perturbation theory to the solid phase of LennardJones chains: Determination of the global phase diagram
(AIP Publishing, 2002)Wertheim’s first order thermodynamic perturbation theory (TPT1) [M. S. Wertheim, J. Chem. Phys. 87, 7323 (1987)] is extended to model the solid phase of chains whose monomers interact via a LennardJones potential. Such ... 
Study of the high pressure phase behaviour of CO2+nalkane mixtures using the SAFTVR approach with transferable parameters
(Elsevier, 2002)The statistical associating fluid theory for potentials of variable range (SAFTVR) is used to examine the phase behaviour in the CO2 + nalkane homologous series. A unique set of transferable parameters for the unlike ... 
Excess properties of LennardJones binary mixtures from computer simulation and theory
(Taylor and Francis, 2002)Monte Carlo simulation and theory are used to calculate the excess thermodynamic properties of binary mixtures of spherical LennardJones molecules. We study the excess functions of three binary mixtures characterized by ... 
Excess thermodynamic properties of chainlike mixtures. II. Selfassociating systems: predictions from softSAFT and molecular simulation
(Taylor and Francis, 2002)The excess thermodynamic behaviour of selfassociating binary mixtures of chainlike molecules is studied using modi®ed statistical associating fluid theory, the socalled softSAFT equation of state. The chainlike molecules ... 
The phase diagram of the two center LennardJones model as obtained from computer simulation and Wertheim’s thermodynamic perturbation theory
(American Institute of Physics, 2003)The global phase diagram (i.e., vapor–liquid and fluid–solid equilibrium) of twocenter LennardJones (2CLJ) model molecules of bond length L=σ has been determined by computer simulation. The vapor–liquid equilibrium ... 
Fluid–solid equilibria of flexible and linear rigid tangent chains from Wertheim’s thermodynamic perturbation theory
(AIP Publishing, 2003)An extension of Wertheim’s firstorder thermodynamic perturbation theory is proposed to describe the global phase behavior of linear rigid tangent hard sphere chains. The extension is based on a scaling proposed recently ... 
Study of the solid–liquid–vapour phase equilibria of flexible chain molecules using Wertheim’s thermodynamic perturbation theory
(Taylor and Francis, 2003)The phase diagram of flexible molecules formed by freelyjointed tangent spheres is studied using the firstorder thermodynamic perturbation theory of Wertheim for both fluid and solid phases. A meanfield term is added ... 
Application of the fundamental measure density functional theory to the adsorption in cylindrical pores
(AIP Publishing, 2003)In this work we have implemented the fundamentalmeasure density functional theory due to Kierlik and Rosinberg to describe the adsorption of LennardJones molecules in cylindrical pores. The accuracy of the theory in ... 
Computer simulation study of the global phase behavior of linear rigid LennardJones chain molecules : comparison with flexible models
(American Institute of Physics, 2004)The global phase behavior ~i.e., vaporliquid and fluidsolid equilibria! of rigid linear LennardJones ~LJ! chain molecules is studied. The phase diagrams for threecenter and fivecenter rigid model molecules are ... 
An accurate density functional theory for the vaporliquid interface of associating chain molecules based on the statistical associating fluid theory for potentials of variable range
(American Institute of Physics, 2004)A Helmholtz free energydensity functional is developed to describe the vaporliquid interface of associating chain molecules. The functional is based on the statistical associating fluid theory with attractive potentials ... 
Stability of smectic phases in the Gay–Berne model
(AIP Publishing, 2004)We present a detailed computer simulation study of the phase behavior of the Gay–Berne liquid crystal model with molecular anisotropy parameter k=4.4. According to previous investigations: (i) this model exhibits isotropic ... 
Testarea simulation method for the direct determination of the interfacial tension of systems with continuous or discontinuous potentials
(American Institute of Physics, 2005)A novel testarea TA technique for the direct simulation of the interfacial tension of systems interacting through arbitrary intermolecular potentials is presented in this paper. The most commonly used method invokes ... 
Molecular simulation of model liquid crystals in a strong aligning field
(Taylor and Francis, 2006)We report a computer simulation study of systems of perfectly aligned molecules interacting through the Gay–Berne (GB) potential model for two different values of the molecular anisotropy parameter k, namely 3 and 4.4. The ... 
Theory of phase equilibria for model mixtures of nalkanes, perfluoroalkanes and perfluoroalkylalkane diblock surfactants
(Taylor and Francis, 2007)An extension of the SAFTVR equation of state, the socalled heteroSAFT approach [Y. Peng, H. Zhao, and C. McCabe, Molec. Phys. 104, 571 (2006)], is used to examine the phase equilibria exhibited by a number of model ... 
Modelling the phase equilibria and excess properties of the water + carbon dioxide binary mixture
(Elsevier, 2007)The highpressure phase diagram and excess thermodynamic properties of the binary mixture of carbon dioxide and water are examined using the statistical associating fluid theory for potentials of variable range (SAFTVR). ...