Development of an EOS based on lattice cluster theory for pure components

Langenbach, Kai; Enders, Sabine

doi:10.1016/j.fluid.2012.06.022

Cited by 20 publications

(28 citation statements)

References 137 publications

(253 reference statements)

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“…The entropic contribution for pure components can be written as a polynomial in the void segment fractions [111,112]: (41) The coefficients of this polynomial depend on the molecule's structure and on the lattice coordination number [111,112]:…”

Section: Lct Of Compressible Systemsmentioning

confidence: 99%

“…The first and second order energy contribution can also be developed in a polynomial of the void segment fractions [111,112]: (47) Here is the interaction energy between two segments of component . Again, the coefficients of the polynomial can be expressed in terms of the molecule's structure and the lattice coordination number [111,112]: …”

Section: Lct Of Compressible Systemsmentioning

confidence: 99%

“…Again, the coefficients of the polynomial can be expressed in terms of the molecule's structure and the lattice coordination number [111,112]: …”

Section: Lct Of Compressible Systemsmentioning

confidence: 99%

“…The same procedure for the second order energy contribution leads to [111,112]: (54) where the polynomial coefficients can be calculated as [111,112]:…”

Section: Lct Of Compressible Systemsmentioning

confidence: 99%

“…From the Helmholtz free energy the thermal equation of state (LCT-EOS) can be calculated via standard thermodynamic relationships (Equation (4)) [111,112]:…”

Section: Lct Of Compressible Systemsmentioning

confidence: 99%

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Phase Diagrams for Systems Containing Hyperbranched Polymers

et al. 2012

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Abstract:Hyperbranched polymers show an outstanding potential for applications ranging from chemistry over nanotechnology to pharmacy. In order to take advantage of this potential, the underlying phase behaviour must be known. From the thermodynamic point of view, the modelling of these phase diagrams is quite challenging, because the thermodynamic properties depend on the architecture of the hyperbranched polymer as well as on the number and kind of present functional end groups. The influence of architecture can be taken into account via the lattice cluster theory (LCT) as an extension of the well-known Flory-Huggins theory. Whereas the Flory-Huggins theory is limited to linear polymer chains, the LCT can be applied to an arbitrary chain architecture. The number and the kind of functional groups can be handled via the Wertheim perturbation theory, applicable for directed forces between the functional groups and the surrounding solvent molecules. The combination of the LCT and the Wertheim theory can be established for the modelling or even prediction of the liquid-liquid equilibria (LLE) of polymer solutions in a single solvent or in a solvent mixture or polymer blends, where the polymer can have an arbitrary structure. The applied theory predicts large demixing regions for mixtures of linear polymers and hyperbranched polymers, as well as for mixtures made from two hyperbranched polymers. The introduction of empty lattice sites permits the theoretical investigation of pressure effects on phase behaviour. The calculated phase diagrams were compared with own experimental data or to experimental data taken from literature. OPEN ACCESSPolymers 2012, 4 73

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Section: Lct Of Compressible Systemsmentioning

confidence: 99%

Section: Lct Of Compressible Systemsmentioning

confidence: 99%

“…Again, the coefficients of the polynomial can be expressed in terms of the molecule's structure and the lattice coordination number [111,112]: …”

Section: Lct Of Compressible Systemsmentioning

confidence: 99%

“…The same procedure for the second order energy contribution leads to [111,112]: (54) where the polynomial coefficients can be calculated as [111,112]:…”

Section: Lct Of Compressible Systemsmentioning

confidence: 99%

“…From the Helmholtz free energy the thermal equation of state (LCT-EOS) can be calculated via standard thermodynamic relationships (Equation (4)) [111,112]:…”

Section: Lct Of Compressible Systemsmentioning

confidence: 99%

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Phase Diagrams for Systems Containing Hyperbranched Polymers

et al. 2012

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Associating lattice cluster theory and application to modeling oleic acid + formic acid + formoxystearic acid

et al. 2018

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The associating lattice cluster theory (ALCT) is developed in this work. It is especially useful for describing mixtures of oligomers of varying architecture. As the influence of the structure is predicted, it can also be applied in cases in which pure component data are lacking. ALCT is used here for the calculation of liquid–liquid equilibria (LLE) in the system oleic acid (OA) + formic acid (FA) + formoxystearic acid that is interesting for biopolymer production. Experimental studies of LLE in that system were carried out at 296, 313, and 333 K. Ternary mixtures were prepared from the educts OA and FA using heterogeneous acidic catalysis. Quantitative NMR spectroscopy was applied for the analysis. For the educt system also the excess enthalpy was studied by isothermal titration calorimetry. The prediction of the ternary LLE by ALCT succeeds. © 2018 American Institute of Chemical Engineers AIChE J, 65: 783–791, 2019

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Novel aqueous two-phase system based on a hyperbranched polymer

Kulaguin-Chicaroux

Zeiner

2014

Fluid Phase Equilibria

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Development of an EOS based on lattice cluster theory for pure components

Cited by 20 publications

References 137 publications

Phase Diagrams for Systems Containing Hyperbranched Polymers

Phase Diagrams for Systems Containing Hyperbranched Polymers

Associating lattice cluster theory and application to modeling oleic acid + formic acid + formoxystearic acid

Novel aqueous two-phase system based on a hyperbranched polymer

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