Molecular mechanisms for disparate miscibilities of poly(propylene) and head-to-head poly(propylene) with other polyolefins

Freed, Karl F.; Dudowicz, Jacek; Foreman, K. W.

doi:10.1063/1.476225

Cited by 31 publications

(40 citation statements)

References 21 publications

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“…Moreover, the LCT includes the description of the short-range correlations imparted by nearest neighbor van der Waals interactions and by chain semiflexibility. Not surprisingly, the LCT provides microscopic explanations for a variety of previously enigmatic observations [8][9][10][11][12][13][14][15] and offers a valuable vehicle for predicting interesting new phenomena [16][17][18][19][20][21][22]. The successful applications of the LCT motivate further improving the theory in the present work.…”

Section: Introductionmentioning

confidence: 88%

Lattice cluster theory for polymer melts with specific interactions

Freed

2014

The Journal of Chemical Physics

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Despite the long-recognized fact that chemical structure and specific interactions greatly influence the thermodynamic properties of polymer systems, a predictive molecular theory that enables systematically addressing the role of chemical structure and specific interactions has been slow to develop even for polymer melts. While the lattice cluster theory (LCT) provides a powerful vehicle for understanding the influence of various molecular factors, such as monomer structure, on the thermodynamic properties of polymer melts and blends, the application of the LCT has heretofore been limited to the use of the simplest polymer model in which all united atom groups within the monomers of a species interact with a common monomer averaged van der Waals energy. Thus, the description of a compressible polymer melt involves a single van der Waals energy. As a first step towards developing more realistic descriptions to aid in the analysis of experimental data and the design of new materials, the LCT is extended here to treat models of polymer melts in which the backbone and side groups have different interaction strengths, so three energy parameters are present, namely, backbone-backbone, side group-side group, and backbone-side group interaction energies. Because of the great algebraic complexity of this extension, we retain maximal simplicity within this class of models by further specializing this initial study to models of polymer melts comprising chains with poly(n-α-olefin) structures where only the end segments on the side chains may have different, specific van der Waals interaction energies with the other united atom groups. An analytical expression for the LCT Helmholtz free energy is derived for the new model. Illustrative calculations are presented to demonstrate the degree to which the thermodynamic properties of polymer melts can be controlled by specific interactions.

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Section: Introductionmentioning

confidence: 88%

Lattice cluster theory for polymer melts with specific interactions

Freed

2014

The Journal of Chemical Physics

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“…This model is based on the consideration of an ensemble of interacting cells and involves a number of structural features of polymers and their blends. Another devel opment of Flory-Huggins theory is the lattice cluster theory (LCT) model [29,30]. This model also makes it possible to take into account fine structural features of the polymers blended, including the effect of branching, the unit connection type, etc.…”

Section: Polymer-polymer Miscibility Predictionmentioning

confidence: 99%

Methods for calculating the physical properties of polymers

Аскадский

2015

Ref. J. Chem.

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The approaches that derive the best predictions of physical properties of polymers from the chemical structure of their repeating unit are the van Krevelen, Bicerano, and Askadskii-Matveev. The potential of these three approaches is analyzed. All of the approaches are computerized and allow online predictions to be made. The PDTools and SYNTHIA programs are briefly overviewed, and the Cascade software (developed at the Nesmeyanov Institute of Organoelement Compounds) is described in detail. All of the approaches and the corresponding computer programs make it possible to estimate over 120 physical properties of polymers, including their volumetric, thermal, mechanical, thermophysical, optical, dielectric, and barrier properties. Particular attention is focused on the solu bility and miscibility of polymers and on the properties of copolymers, polymer blends, and nanocom posites. The Cascade software provides the means to carry out computer syntheses of polymers with preset properties, the intervals of which are input by the user, and to calculate the dependences of these properties on temperature, plasticizer and nanoparticle concentrations, and nanoparticle size and shape.

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“…In that article, they also presented some entropic structural parameters for purely flexible polymer molecules by which they used to count in the influence of different monomer molecular structures in the final LCT free energy expressions. In another paper, Freed et al also further extended LCT to include the semiflexibility situations [18].…”

Section: Introductionmentioning

confidence: 96%

Molecular thermodynamics model for random copolymer solutions

Chen

Peng

Liu

et al. 2005

Fluid Phase Equilibria

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Similar to the work done by Kambour et al. and ten Brinke et al., an effective interchange energy parameter ε eff is introduced into the calculation of binodal curves for random copolymer systems according to the Revised Freed (R-F) model previously established by Hu et al. for homopolymer system. ε eff is a function of chain composition and various pairs of energy parameters. For contrast, the Flory-Huggins (F-H) model has also been extended to study random copolymer system in the similar way. In order to check the validity of this kind of approach, the calculated results have been compared with the corresponding MC simulation data. It is shown that the results obtained by R-F model are quite consistent with MC simulation data while that by F-H model shows large deviation due to the excess mean-field approximation employed.

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Molecular mechanisms for disparate miscibilities of poly(propylene) and head-to-head poly(propylene) with other polyolefins

Cited by 31 publications

References 21 publications

Lattice cluster theory for polymer melts with specific interactions

Lattice cluster theory for polymer melts with specific interactions

Methods for calculating the physical properties of polymers

Molecular thermodynamics model for random copolymer solutions

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