Molecular dynamics simulation of diffusion of O2 and CO2 in blends of amorphous poly(ethylene terephthalate) and related polyesters

Pavel, Dumitru; Shanks, Robert A.

doi:10.1016/j.polymer.2005.05.085

Cited by 61 publications

(43 citation statements)

References 33 publications

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“…of two different size PSF plates, with comparatively dimensions of a practical system, will be expected to have the same intensive values and this rule will be maintained as well for the PSF plates with the angstrom dimensions. Considering this fact and according to the previous works on the simulation of polymer chains and nanoparticles [45,46,65], we selected the 20 repeating units for PSF and a structure of nanoparticles which was consisted of 26 Si and 52 O atoms with a diameter of 12 Å. In Ref.…”

Section: Construction Of Amorphous Cellsmentioning

confidence: 99%

“…Yang et al [43] and Guo et al [44] applied a methodology based on GCMC and NVT ensemble equilibrium MD techniques to simulate the ethanol/water system in contact with silicalite crystal and NaA zeolite, respectively, and calculated the mixture adsorption, diffusion and separation characteristics of these systems. Pavel and shanks [45] applied the MD simulation technique by utilizing NVE ensemble to evaluate the transport properties of oxygen and carbon dioxide as small molecule penetrants in models polyester blends of bulk amorphous poly(ethylene terephthalate) and related aromatic polyesters in a range of temperatures (300, 500 and 600 K).…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Molecular simulation study of penetrant gas transport properties into the pure and nanosized silica particles filled polysulfone membranes

Golzar

Amjad‐Iranagh

Amani

et al. 2014

Journal of Membrane Science

127

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Section: Construction Of Amorphous Cellsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Molecular simulation study of penetrant gas transport properties into the pure and nanosized silica particles filled polysulfone membranes

Golzar

Amjad‐Iranagh

Amani

et al. 2014

Journal of Membrane Science

127

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“…Already early on, atomistic and mesoscopic simulations were combined in multiscale studies: Atomistic simulations were used to determine the Flory-Huggins χ -parameter, coarse-grained methods were then applied to study large-scale aspects of phase separation [185][186][187][188][189][190][191] or mesophase formation [192]. Only few fully atomistic studies deal with aspects beyond miscibility, e.g., the formation of lamellar structures in diblock copolymers [193], or the diffusion of small molecules in blends [194].…”

Section: Atomistic Modelsmentioning

confidence: 99%

Theory and Simulation of Multiphase Polymer Systems

Schmid

2011

Handbook of Multiphase Polymer Systems

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The theory of multiphase polymer systems has a venerable tradition. The 'classical' theory of polymer demixing, the Flory-Huggins theory, was developed in the 1940s [1,2]. It is still the starting point for most current approaches -be they improved theories for polymer (im)miscibility that take into account the microscopic structure of blends more accurately, or sophisticated field theories that allow to study inhomogeneous multicomponent systems of polymers with arbitrary architectures in arbitrary geometries. In contrast, simulations of multiphase polymer systems are quite young. They are still limited by the fact that one must simulate a large number of large molecules in order to obtain meaningful results. Both powerful computers and smart modeling and simulation approaches are necessary to overcome this problem.In the limited space of this chapter, we can only give a taste of the state-of-the-art in both areas, theory and simulation. Since the theory has reached a fairly mature stage by now, many aspects of it are covered in textbooks on polymer physics [3][4][5][6][7][8][9]. The information on the state-of-the art of simulations is much more scattered. This is why we have put some effort into putting together a representative list of references in this area -which is of course still far from complete.The chapter is organized as follows. In Section II, we briefly introduce some basic concepts of polymer theory. The purpose of this part is to make the chapter accessible to readers who are not very familiar with polymer physics; it can safely be skipped by the others. Section III is devoted to the theory of multiphase polymer systems. We recapitulate the Flory-Huggins theory and introduce in particular the concept of the Flory interaction parameter (the χ parameter), which is a central ingredient in most theoretical descriptions of multicomponent polymer systems. Then we focus on one of the most successful mean-field theories for inhomogeneous (co)polymer blends, the self-consistent field theory. We sketch the main idea, discuss various Handbook of Multiphase Polymer Systems, First Edition. Edited by Abderrahim Boudenne, Laurent Ibos, Yves Candau, and Sabu Thomas.

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“…Generally, the important factor that determines the properties of a blend is the compatibility of polymer pairs. Up to now, most of the studies have reported that MD simulations have recently been successfully used to investigate the compatibility of polymer blends [6][7][8] and to obtain the diffusion coefficients of small molecules in pure polymers, 9-15 polymer blends, 16,17 organic-inorganic hybrid members. 18 For example, Luo 8 investigated the miscibility of PEO/PVC blends by MD simulations.…”

Section: Introductionmentioning

confidence: 99%

Diffusion of CO₂Molecules in Polyethylene Terephthalate/Polylactide Blends Estimated by Molecular Dynamics Simulations

Liao¹,

Fu²,

Liang³

et al. 2013

Bulletin of the Korean Chemical Society

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Molecular dynamics (MD) simulations have been used to study the diffusion behavior of small gas molecules (CO 2 ) in polyethylene terephthalate (PET)/polylactide (PLA) blends. The Flory-Huggins interaction parameters (χ) determined from the cohesive energy densities are smaller than the critical value of Flory-Huggins interaction parameters (χ critical ), and that indicates the good compatibility of PET/PLA blends. The diffusion coefficients of CO 2 are determined via MD simulations at 298 K. That the order of diffusion coefficients is correlated with the availably fractional free volume (FFV) of CO 2 in the PET/PLA blends means that the FFV plays a vital role in the diffusion behavior of CO 2 molecules in PET/PLA blends. The slopes of the log (MSD) as a function of log (t) are close to unity over the entire composition range of PET/PLA blends, which confirmes the feasibility of MD approach reaches the normal diffusion regime of CO 2 in PET/PLA blends.

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Molecular dynamics simulation of diffusion of O2 and CO2 in blends of amorphous poly(ethylene terephthalate) and related polyesters

Cited by 61 publications

References 33 publications

Molecular simulation study of penetrant gas transport properties into the pure and nanosized silica particles filled polysulfone membranes

Molecular simulation study of penetrant gas transport properties into the pure and nanosized silica particles filled polysulfone membranes

Theory and Simulation of Multiphase Polymer Systems

Diffusion of CO₂Molecules in Polyethylene Terephthalate/Polylactide Blends Estimated by Molecular Dynamics Simulations

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Molecular dynamics simulation of diffusion of O2 and CO2 in blends of amorphous poly(ethylene terephthalate) and related polyesters

Cited by 61 publications

References 33 publications

Molecular simulation study of penetrant gas transport properties into the pure and nanosized silica particles filled polysulfone membranes

Molecular simulation study of penetrant gas transport properties into the pure and nanosized silica particles filled polysulfone membranes

Theory and Simulation of Multiphase Polymer Systems

Diffusion of CO2Molecules in Polyethylene Terephthalate/Polylactide Blends Estimated by Molecular Dynamics Simulations

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Diffusion of CO₂Molecules in Polyethylene Terephthalate/Polylactide Blends Estimated by Molecular Dynamics Simulations