Effect of different polymer molar mass on the phase behavior of carbon dioxide + dichloromethane + ε‒caprolactone + poly(ε‒caprolactone) system

Mayer, Diego A.; Rebelatto, Evertan A.; Girardi, Davi G.L.; Ndiaye, Papa M.; Lanza, Marcelo; Oliveira, Débora de; Souza, Selene M.A. Guelli U. de; Oliveira, J. Vladimir

doi:10.1016/j.fluid.2020.112687

Cited by 6 publications

(1 citation statement)

References 23 publications

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“…A reference chain fluid is used in PC-SAFT, 28 ePC-SAFT, 29 and PCP-SAFT. 30 The PC-SAFT and PCP-SAFT approaches have been used to model 5-methyloxolan-2-one, 31 , 32 and the polymerization of oxepan-2-one 33 and of ω-pentadecalactone 34 in a mixture of carbon dioxide and dichloromethane have also been studied with PC-SAFT. These approaches, however, are not group-contribution methods, and as a result the molecular parameters presented are not transferable to other lactones or their mixtures.…”

Section: Introductionmentioning

confidence: 99%

Modeling the Thermodynamic Properties of Saturated Lactones in Nonideal Mixtures with the SAFT-γ Mie Approach

Bernet,

Wehbe,

Febra

et al. 2023

J. Chem. Eng. Data

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The prediction of the thermodynamic properties of lactones is an important challenge in the flavor, fragrance, and pharmaceutical industries. Here, we develop a predictive model of the phase behavior of binary mixtures of lactones with hydrocarbons, alcohols, ketones, esters, aromatic compounds, water, and carbon dioxide. We extend the group-parameter matrix of the statistical associating fluid theory SAFT-γ Mie group-contribution method by defining a new cyclic ester group, denoted cCOO. The group is composed of two spherical Mie segments and two association electron-donating sites of type e 1 that can interact with association electron-accepting sites of type H in other molecules. The model parameters of the new cCOO group interactions (1 like interaction and 17 unlike interactions) are characterized to represent target experimental data of physical properties of pure fluids (vapor pressure, single-phase density, and vaporization enthalpy) and mixtures (vapor−liquid equilibria, liquid−liquid equilibria, solid−liquid equilibria, density, and excess enthalpy). The robustness of the model is assessed by comparing theoretical predictions with experimental data, mainly for oxolan-2-one, 5-methyloxolan-2-one, and oxepan-2-one (also referred to as γ-butyrolactone, γvalerolactone, and ε-caprolactone, respectively). The calculations are found to be in very good quantitative agreement with experiments. The proposed model allows for accurate predictions of the thermodynamic properties and highly nonideal phase behavior of the systems of interest, such as azeotrope compositions. It can be used to support the development of novel molecules and manufacturing processes.

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