Prediction of global VLE for mixtures with improved renormalization group theory

Mi, Jianguo; Zhong, Chongli; Li, Yigui; Tang, Yiping

doi:10.1002/aic.10581

Cited by 23 publications

(24 citation statements)

References 85 publications

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“…In eqs –, ρ̅ i ( r ) is the weighted density and can be written as normalρ̅ i ( r ) = ∑ j = 1 2 ∫ normalρ j ( r ′ ) normalω i j normalatt ( false| boldr − boldr ′ false| ) .25em normald boldr ′ where ω ij att ( r ) is the weight function normalω i j att ( r ) = c i j att ( r ) ∫ c i j att false( r false) .25em normald boldr Here C ij att ( r ) is the direct correlation function (DCF) of the equilibrium interfacial density, i.e., (ρ l + ρ v )/2, from attractive contribution . In eqs –, k 1, ij , k 2, ij , z 1, ij , z 2, ij are constants related to the LJ potential parameters, R i = 2Σ j x j d ij – Σ i Σ i x i x j d ij , g 0, ij ( R ij ) and g 1, ij ( R ij ) are the radial distribution functions (RDFs) of hard-sphere and first-order perturbation terms at contact, and G 0, ij ( z ij )and G 1, ij ( z ij ) are the corresponding Laplace transforms …”

Section: Theorymentioning

confidence: 99%

Theoretical Study of Dissolved Gas at a Hydrophobic Interface

Zhou

Zhong

2012

J. Phys. Chem. C

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In this work, the classic density functional approach is applied to describe the interfacial structure and properties of the dissolved gas and liquid in the presence of a hydrophobic wall. In the theoretical approach, the modified fundamental measure theory is adopted for the hard-sphere reference term, and the weighted density approximation is applied for the attractive term. The vapor−liquid phase coexistence curve and the interfacial tensions of Lennard-Jones binary mixtures are first calculated. The results are in good agreement with the corresponding simulation data, indicating that the approach is suitable to study the inhomogeneous properties of fluid mixtures. The density profiles of dissolved gas and liquid in the vicinity of the hydrophobic surface are then calculated. It is shown that distinctive gas enrichment and liquid depletion occur in the interfacial region, and the effects can be reinforced as the dispersion potential and molecule diameter of the gas increase. Based on the supersaturation induced by the gas enrichment and liquid depletion, the free energy barriers of bubble nucleation on the solid wall are approximately estimated for different gases to analyze the probability of spontaneous bubble nucleation near the hydrophobic surface.

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Section: Theorymentioning

confidence: 99%

Theoretical Study of Dissolved Gas at a Hydrophobic Interface

Zhou

Zhong

2012

J. Phys. Chem. C

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“…In this work, we try to establish a general model based on the statistical mechanics to describe the wetting behavior of nanoparticles at the vapor‐liquid interface, in which the calculation of line tension will be intensively discussed. We develop the theory with a nonlocal density functional method, where the modified fundamental measurement theory (MFMT),25, 26 the first‐order mean spherical approximation (FMSA),27–31 and the renormalization group (RG) transformation32–34 for the critical phenomena are incorporated. Apart from a systematic description of global phase behavior and surface tension, the present theory also gives the first estimate of the line tension as well as the modified contact angle of nanoparticles at fluid interface.…”

Section: Introductionmentioning

confidence: 99%

Study of glycolysis of poly(ethylene terephthalate) recycled from postconsumer soft‐drink bottles. III. Further investigation

Chen

2003

J of Applied Polymer Sci

118

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ABSTRACT:A modified glycolysis reaction of recycled poly(ethylene terephthalate) (PET) bottles by ethylene glycol (EG) was investigated. Influences of the glycolysis temperature, the glycolysis time, and the amount of catalysts (per kg of recycled PET) were illustrated in this study. The manganese acetate was used as a glycolysis catalyst in this study. Bis-2-hydroxyethyl terephthalate (BHET) and its dimer were predominately glycolysis products. It was found the optimum glycolysis temperature is 190°C. And the best glycolysis condition is 190°C of glycolysis temperature, 1.5 h of glycolysis time, and 0.025 moles of manganese acetate based on per kg of recycled PET. If the best glycolysis condition is conducted, the glycolysis conversion may be as high as 100%. For a given reaction time (1.0 h), the ln(% glycolysis conversion) is linear to 1/T (K Ϫ1 ) and the activation energy (E) of glycolysis reaction is around 92.175 kJ/(g mole). The glycolysis conversion rate increases significantly with increasing the glycolysis temperature, the glycolysis time, or the amount of manganese acetate (glycolysis catalyst). Thermal analyses of glycolysis products were examined by a differential scanning calorimetry (DSC) and a thermogravimetric analysis (TGA). According to the definition of a 2 3 factorial experimental design, the sequence of the main effects on the glycolysis conversion of the recycled PET, in ascending order, is the glycolysis time (0.18) Ͻ the amount of catalyst per kg of the recycled PET (0.34) Ͻ the glycolysis temperature (0.40). Meanwhile, the prediction equation of glycolysis conversion from the result of a 2 3 factorial experimental design is Ŷ ϭ 0.259ϩ0

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“…We chose the FMSA-SAFT model because it is more theoretically rigorous and applies to both homogeneous and inhomogeneous fluids. 16,17 For the mixture of water and phenol, the FMSA-SAFT model has the same number of parameters as the PC-SAFT model. Pure component data for regression were generated using the DIPPR database.…”

Section: Applications Of the Ea Methodsmentioning

confidence: 99%

“…to parameter regression. In our work, we applied the EA method to regress the parameters of first-order mean spherical approximation SAFT model (FMSA-SAFT) 11,16 to data for the same mixture of water and phenol discussed above. We chose the FMSA-SAFT model because it is more theoretically rigorous and applies to both homogeneous and inhomogeneous fluids.…”

Section: Applications Of the Ea Methodsmentioning

confidence: 99%

Calculations of complex phase equilibrium by equal‐area method

et al. 2011

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The equal-area (EA) method is studied with respect to its applicability to a wide range of phase equilibrium scenarios for pure fluids and binary mixtures. The study covers vapor-liquid equilibrium (VLE), liquid-liquid equilibrium (LLE), solid-liquid equilibrium (SLE) and their crossover transitions. The thermodynamic models studied include equation of state, activity coefficient and solid solubility models and their combinations. The performance of the EA method for chain molecules, at very low temperature and nearby the critical point is also investigated. We conclude that the EA method is very reliable and efficient and has a number of advantages over the conventional method. Finally, we apply the EA method to the regression of the model parameters to demonstrate its attractive application.

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Prediction of global VLE for mixtures with improved renormalization group theory

Cited by 23 publications

References 85 publications

Theoretical Study of Dissolved Gas at a Hydrophobic Interface

Theoretical Study of Dissolved Gas at a Hydrophobic Interface

Study of glycolysis of poly(ethylene terephthalate) recycled from postconsumer soft‐drink bottles. III. Further investigation

Calculations of complex phase equilibrium by equal‐area method

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