• Proceedings of the Membrane Society of Korea Conference
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• 1997.10a
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• pp.27-30
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• 1997

1. Introduction : Molecular diffusion of small molecules in polymers plays an important role in many areas where polymers are acting as barriers, and in separation processes, such as selective diffusion. Different applications of polymers have different requirements on their transport properties. Therefore, reliable predictions of diffusion coefficients for small molecules in polymeric materials could be a useful tool to design appropriate materials. For many years, the theories based on free-volume concepts have been widely used to correlate and predict diffusion behavior in polymer/solvent systems. In the theory derived by Vrentas and Duda, the empty space between molecules that is available for molecular transport, referred to as hole free-volume, is being redistributed. Molecular transport will occur only when a free-volume of sufficient size appears adjacent to a molecule and the molecule has enough energy to jump into this void. The diffusive jump is considered complete when the void left behind is closed before the molecule returns to its original position. In this paper, the Vrentas-Duda free-volume theory is presented and the methods to estimate free-volume parameters for predicting polymer/ solvent diffusion coefficients are described in detail.

• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.779-789
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• 2012

In the kinetic theory of dense fluids the many-particle collision bracket integral is given in terms of a classical collision operator defined in the phase space. To find an algorithm to compute the collision bracket integrals, we revisit the eigenvalue problem of the Liouville operator and re-examine the method previously reported [Chem. Phys. 1977, 20, 93]. Then we apply the notion and concept of the eigenfunctions of the Liouville operator and knowledge acquired in the study of the eigenfunctions to cast collision bracket integrals into more convenient and suitable forms for numerical simulations. One of the alternative forms is given in the form of time correlation function. This form, on a further manipulation, assumes a form reminiscent of the Chapman- Enskog collision bracket integrals, but for dense gases and liquids as well as solids. In the dilute gas limit it would give rise precisely to the Chapman-Enskog collision bracket integrals for two-particle collision. The alternative forms obtained are more readily amenable to numerical simulation methods than the collision bracket integrals expressed in terms of a classical collision operator, which requires solution of classical Lippmann-Schwinger integral equations. This way, the aforementioned kinetic theory of dense fluids is made fully accessible by numerical computation/simulation methods, and the transport coefficients thereof are made computationally as accessible as those in the linear response theory.

• Korean Chemical Engineering Research
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• v.49 no.4
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• pp.460-464
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• 2011

Poly(ether-block-amide)(PEBA, $PEBAX^{TM}$) resin is a thermoplastic elastomer combining linear chains of hard-rigid polyamide block interspaced soft-flexible polyether block. It was believed that the hard polyamide block provides the mechanical strength and permeation selectivity, whereas gas transport occurs primarily through the soft polyether block. The objective of this work was to investigate the gas permeation properties of carbon dioxide and methane for $PEBAX^{TM}$-1657 membrane and compare with those obtained for other grade of $PEBAX^{TM}$, $PEBAX^{TM}$-2533. And the organic/inorganic hybrid membranes were prepared using $PEBAX^{TM}$ and TEOS(tetraethoxysilane) by sol-gel process, and gas permeation properties were studied. $PEBAX^{TM}$-2533 membrane exhibited higher gas permeability coefficients than $PEBAX^{TM}$-1657 membrane. This was explained by the increase of chain mobility. The permeability coefficients for $PEBAX^{TM}$/TEOS hybrid membranes were higher than pure $PEBAX^{TM}$ membranes. This results were explained by the reduction of crystallinity of polyamide block by the introduction of TEOS. Ideal separation factor of hybrid membranes does not change much. This might be due to the increase of solubility selectivity.