Transport Properties of Condensable and Non-condensable Gas Mixtures through Microporous Silica Membranes Studied with Molecular Dynamics Simulation

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  • 化学工学における計算機化学の応用　　分子動力学シミュレーションを用いた多孔性シリカ膜における凝縮性／非凝縮性混合気体透過特性の検討
  • 分子動力学シミュレーションを用いた多孔性シリカ膜における凝縮性/非凝縮性混合気体透過特性の検討
  • ブンシ ドウリキガク シミュレーション オ モチイタ タコウセイ シリカ マク ニ オケル ギョウシュクセイ ヒギョウシュクセイ コンゴウ キタイ トウカ トクセイ ノ ケントウ

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Abstract

Non-equilibrium molecular dynamics simulations of condensable vapor permeation and permeation of condensable and non-condensable gas mixtures through a sub-nano-scale pore were conducted on a virtual amorphous silica membrane that was prepared by the melt-quench procedures. In the permeation properties of ethane-like LJ particle through a pore of 8 Å in diameter, a surface diffusion-like temperature dependency was observed in a relatively high temperature region (400–800 K), while at around room temperatures, the permeance decreased with decreasing temperature. The permeance of non-condensable nitrogen-like particles, which have smaller affinity with the pore surface than ethane, was smaller than those of ethane, and a surface diffusion-like temperature dependency curve was observed for the temperature range from room temperature up to 800 K. In simulations of permeation for ethane/nitrogen binary mixtures at 260 K, a temperature below the critical temperature (TC) of actual ethane, the concentration dependency of ethane permeance was relatively small in the low concentration (partial pressure) region, and above a higher specific concentration, the permeance largely decreased. The nitrogen permeance decreased with increasing ethane concentration in the low ethane concentration region, and was smaller at any partial pressure conditions compared with those observed in single nitrogen gas permeation simulations.<br>These findings indicate that a condensable component that has larger interaction with the pore surface obstructs the transport of a non-condensable one to decrease its permeance. The formation of a micropore filling phase of condensable gases in a micropore at temperatures below TC and at sufficiently high pressures could also decrease the permeance of the condensable component. This molecular dynamics simulation revealed that the micropore filling phenomenon should play an important role in determining the permeation performance of condensable gases through a micropore.

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