Development of a group contribution method for polymers within the PC-SAFT model

Peters, Felix T.; Laube, Franziska S.; Sadowski, Gabriele

doi:10.1016/j.fluid.2012.03.009

Cited by 50 publications

(37 citation statements)

References 58 publications

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“…All PC‐SAFT calculations were performed using the VLXE Blend commercial software package (http://www.vlxe.com), which solves the relevant thermodynamic equations described elsewhere . Tables A1 and A2 summarize useful parameters for simulating fluid phase behavior in polymer applications.…”

Section: Appendicesmentioning

confidence: 99%

Modeling Vapor Solubility in Semicrystalline Polyethylene

Moebus

Greenhalgh

2018

Macro Reaction Engineering

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The solubility of vapors within semicrystalline polyethylenes produced in the gas phase process is examined. Experimentally measured solubilities of ethylene, 1-butene, isobutane, isopentane, 1-hexene, and n-hexane as a function of temperature, pressure, and vapor composition are reported for a series of semicrystalline linear low density polyethylenes, and a model for predicting these results is presented in detail. This paper demonstrates that conventional thermodynamic methods, which accurately predict polymer phase behavior in fluid systems, fail to account for a critical concept associated with semicrystalline polymers; the elastic constraint. Through application of a simple thermodynamic model addressing this effect, vapor solubility in such systems can be accurately predicted using a limited number of adjustable parameters.

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Section: Appendicesmentioning

confidence: 99%

Modeling Vapor Solubility in Semicrystalline Polyethylene

Moebus

Greenhalgh

2018

Macro Reaction Engineering

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“…Using the perturbation theory developed by Barker and Henderson, , Gross and Sadowski developed an equation of state to model the dispersive interactions generated by the long molecular chain, keeping the sphere term and chain term unchanged and using the new term to represent dispersive interactions, Gross and Sadowski published in 2001 the PC-SAFT (perturbed chain-statistical associating fluid theory) equation of state. It has been tested with the experimental data for numerous systems and has shown excellent results. − …”

Section: Correlation and Modeling Of Experimental Datamentioning

confidence: 99%

High-Pressure Soybean Oil Biodiesel Density: Experimental Measurements, Correlation by Tait Equation, and Perturbed Chain SAFT (PC-SAFT) Modeling

Aitbelale¹,

Chhiti²,

Alaoui³

et al. 2019

J. Chem. Eng. Data

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Biodiesel can easily become the crucial solution for environmental problems. The high production rate of soybean oil has been the subject of several research works to transform it into biodiesel. Knowledge of the thermodynamic properties of soybean oil biodiesel (SOB) such as densities and coefficients of expansivity and compressibility play an important role in the understanding of the intermolecular interactions between the different molecules, which in turn have an impact on fuel quality. The difficulty in measuring the thermodynamic properties of biodiesel is because they are complex structures and high-molecular-weight components. The experimental density (136 points) for SOB, as a pseudopure component, at several temperatures (298.15–393.15 K) and pressures up to 140 MPa is reported. An Anton Paar vibrating tube densimeter, calibrated with an uncertainty of ±0.7 kg m–3, was used to perform these measurements. To determine the chemical fatty acid methyl ester composition, SOB was analyzed by CHNS analysis, 1H NMR, 13C NMR, and gas chromatography–mass spectrometry and, then, the density experimental data were correlated by the Tait and perturbed chain-statistical associating fluid theory (PC-SAFT) equations of state (EoS). The experimental data were compared with correlated data, resulting in absolute average deviation (AAD = 0.01%), maximum deviation (MD = 0.03%), average deviation (Bias = −9.88 × 10–7%), and standard deviation (σ = 1.18 × 10–4 g cm–3) for the empirical Tait equation. Concerning PC-SAFT EoS, the density was reasonably correlated with AAD = 0.063%. On the other hand, isothermal compressibility, κ T , and isobaric thermal expansivity, α p , were derived from the Tait equation. The same behavior is observed for κ T and α p , consistent with the expected one. The isobaric thermal expansivity, α p , presents a crossing point at nearly 35 MPa, in agreement with what had been observed by other authors.

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“…Pure-component parameters of PLLA and PDLA were taken from the literature [23] and PGA pure-component parameters were calculated according to a group-contribution method developed by Peters et al [24,25]. All of the model parameters are summarised in Table 1.…”

Section: Plga Modelling Using Pc-saftmentioning

confidence: 99%