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Impact of complex topology of porous media on phase separation of binary mixtures.

ABSTRACT: Porous materials, which are characterized by the large surface area and percolated nature crucial for transport, play an important role in many technological applications including battery, ion exchange, catalysis, microelectronics, medical diagnosis, and oil recovery. Phase separation of a mixture in such a porous structure should be strongly influenced by both surface wetting and strong geometrical confinement effects. Despite its fundamental and technological importance, however, this problem has remained elusive for a long time because of the difficulty associated with the complex geometry of pore structures. We overcome this by developing a novel phase-field model of two coupled order parameters, the composition field of a binary mixture and the density field of a porous structure. We find that demixing behavior in complex pore structures is severely affected by the topological characteristics of porous materials, contrary to the conventional belief that it can be inferred from the behavior in a simple cylindrical pore. Our finding not only reveals the physical mechanism of demixing in random porous structures but also has an impact on technological applications.

SUBMITTER: Shimizu R

PROVIDER: S-EPMC5741400 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature

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Impact of complex topology of porous media on phase separation of binary mixtures.

Shimizu Ryotaro R Tanaka Hajime H

Science advances 20171222 12

Porous materials, which are characterized by the large surface area and percolated nature crucial for transport, play an important role in many technological applications including battery, ion exchange, catalysis, microelectronics, medical diagnosis, and oil recovery. Phase separation of a mixture in such a porous structure should be strongly influenced by both surface wetting and strong geometrical confinement effects. Despite its fundamental and technological importance, however, this problem ...[more]

PMID: 29282450

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Project description:The impact of the chain length or dispersity of polymers in controlling the crystallization of amorphous active pharmaceutical ingredients (APIs) has been discussed for a long time. However, because of the weak control of these parameters in the majority of macromolecules used in pharmaceutical formulations, the abovementioned topic is poorly understood. Herein, four acetylated oligosaccharides, maltose (acMAL), raffinose (acRAF), stachyose (acSTA), and α-cyclodextrin (ac-α-CD) of growing chain lengths and different topologies (linear vs cyclic), mimicking the growing backbone of the polymer, were selected to probe the influence of these structural factors on the crystallization of naproxen (NAP)-an API that does not vitrify regardless of the cooling rate applied in our experiment. It was found that in equimolar systems composed of NAP and linear acetylated oligosaccharides, the progress and activation barrier for crystallization are dependent on the molecular weight of the excipient despite the fact that results of Fourier transform infrared studies indicated that there is no difference in the interaction pattern between measured samples. On the other hand, complementary dielectric, calorimetric, and X-ray diffraction data clearly demonstrated that NAP mixed with ac-α-CD (cyclic saccharide) does not tend to crystallize even in the system with a much higher content of APIs. To explain this interesting finding, we have carried out further density functional theory computations, which revealed that incorporation of NAP into the cavity of ac-α-CD is hardly possible because this state is of much higher energy (up to 80 kJ/mol) with respect to the one where the API is located outside of the saccharide torus. Hence, although at the moment, it is very difficult to explain the much stronger impact of the cyclic saccharide on the suppression of crystallization and enhanced stability of NAP with respect to the linear carbohydrates, our studies clearly showed that the chain length and the topology of the excipient play a significant role in controlling the crystallization of this API.

Dataset Information

Impact of complex topology of porous media on phase separation of binary mixtures.

Publications

Impact of complex topology of porous media on phase separation of binary mixtures.

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