Predicting solubility and swelling ratio of blowing agents in rubbery polymers using PC-SAFT Equation of State

Feng, Zhengzheng; Panuganti, Sai R.; Chapman, Walter G.

doi:10.1016/j.ces.2018.03.024

Cited by 15 publications

(2 citation statements)

References 45 publications

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“…The application of different type of SAFT models to phase equilibria involving polymers has been considered in several works, considering amorphous and crystalline systems, as well as random and block-copolymers [130], and has continued to be routinely applied in recent studies [137][138][139][140] with success, as shown, for example, in Figure 6. However, due to the inherent complexity of the EoS, SAFT models are seldom employed in the analysis of penetrant permeability, although some examples may be found in the literature [137,141].…”

Section: Eos Models: Statistical Associating Fluid Theory (Saft)mentioning

confidence: 99%

Modelling Sorption and Transport of Gases in Polymeric Membranes across Different Scales: A Review

2022

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Professor Giulio C. Sarti has provided outstanding contributions to the modelling of fluid sorption and transport in polymeric materials, with a special eye on industrial applications such as membrane separation, due to his Chemical Engineering background. He was the co-creator of innovative theories such as the Non-Equilibrium Theory for Glassy Polymers (NET-GP), a flexible tool to estimate the solubility of pure and mixed fluids in a wide range of polymers, and of the Standard Transport Model (STM) for estimating membrane permeability and selectivity. In this review, inspired by his rigorous and original approach to representing membrane fundamentals, we provide an overview of the most significant and up-to-date modeling tools available to estimate the main properties governing polymeric membranes in fluid separation, namely solubility and diffusivity. The paper is not meant to be comprehensive, but it focuses on those contributions that are most relevant or that show the potential to be relevant in the future. We do not restrict our view to the field of macroscopic modelling, which was the main playground of professor Sarti, but also devote our attention to Molecular and Multiscale Hierarchical Modeling. This work proposes a critical evaluation of the different approaches considered, along with their limitations and potentiality.

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Section: Eos Models: Statistical Associating Fluid Theory (Saft)mentioning

confidence: 99%

Modelling Sorption and Transport of Gases in Polymeric Membranes across Different Scales: A Review

2022

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“…These parameters cannot be experimentally determined or predicted based on the pure substances, rather they are determined based on corresponding solubility data of the mixture, where the polymer is in the semicrystalline state. Following these procedures the mentioned approaches ,,− ,− lead to good agreement between thermodynamic modeling results and measured solubility data. An additional approach was recently developed by Fischlschweiger et al, where the goal was to predict gas solubility in polymers, without using solubility information in the semicrystalline state, but rather considering the mechanics behavior of the pure polymer.…”

Section: Introductionmentioning

confidence: 99%

Gas Solubility Modeling of Ethylene in Semicrystalline Polyethylenes with Different Macromolecular Architectures Based on a Thermomechanics Approach

Zimmermann,

Enders,

Fischlschweiger

2023

J. Chem. Eng. Data

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The solubility of gases in semicrystalline polymers is a significant property with numerous applications, such as gasphase polymerization. Although thermodynamic modeling has successfully determined gas solubility in glassy polymers or polymer melts without crystallites, predicting gas solubility in polymers with a semicrystalline morphology remains challenging. This study presents a novel multiscale modeling approach based on thermomechanics to predict gas solubility in semicrystalline polymers across different temperatures, pressures, and various grades of polyethylene. The thermomechanical framework incorporates the SL-EOS and continuum mechanics, utilizing a mechanical homogenization method to consider the semicrystalline morphology and obtain local mechanical material information. Additionally, the temperature dependence of the degree of crystallinity of polyethylene is considered. By employing this approach, the solubility of ethylene in different polyethylene grades in the semicrystalline state can be accurately predicted, demonstrating good agreement with experimental data with a relative error below 3%.

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Process modeling and simulation of nitrogen separation from natural gas

Vakylabad

2024

Advances Natural Gas: Formation, Processing, and Applications. Volume 8: Natural Gas Process Modelling and Simulation

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Predicting solubility and swelling ratio of blowing agents in rubbery polymers using PC-SAFT Equation of State

Cited by 15 publications

References 45 publications

Modelling Sorption and Transport of Gases in Polymeric Membranes across Different Scales: A Review

Modelling Sorption and Transport of Gases in Polymeric Membranes across Different Scales: A Review

Gas Solubility Modeling of Ethylene in Semicrystalline Polyethylenes with Different Macromolecular Architectures Based on a Thermomechanics Approach

Process modeling and simulation of nitrogen separation from natural gas

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