Separation of CF4/N2, C2F6/N2, and SF6/N2 Mixtures in Amorphous Activated Carbons Using Molecular Simulations.,ACS Applied Materials & Interfaces

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Separation of CF4/N2, C2F6/N2, and SF6/N2 Mixtures in Amorphous Activated Carbons Using Molecular Simulations.
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2020-04-17 , DOI: 10.1021/acsami.0c01043
Xuan Peng ₁ , Jose Manuel Vicent-Luna _{2,

3} , Qibing Jin ₁

Affiliation

The capture and separation of CF4, C2F6, and SF6 and their mixtures containing nitrogen is a challenging process. To solve this, we propose the use of saccharose coke-based carbons as membranes for the adsorption and separation of these gases. By means of advanced techniques of Monte Carlo and molecular dynamics simulations, we have studied the adsorption and diffusion of CF4, C2F6, and SF6 as well as their mixtures with nitrogen in three HRMC carbon models, namely, CS400, CS1000, and CS1000a. We have computed the adsorption isotherms of the single components and the heat of adsorption as a function of the adsorbed concentration. We have also calculated the competitive adsorption of fluoride molecules and nitrogen at two different molar fractions, 0.1 and 0.9. We have computed the transport properties of the adsorbed gases in terms of the self-diffusivities and corrected diffusivities. The performance of the membranes for the targeted separations has been characterized by the calculation of the permselectivity. Our results indicate that the activated amorphous carbon CS1000a is an efficient adsorbent for the capture of the fluoride adsorbates as well as their purification from nitrogen-based mixtures.

中文翻译：

使用分子模拟分离非晶态活性炭中的CF4 / N2，C2F6 / N2和SF6 / N2混合物。

CF4，C2F6和SF6及其含氮混合物的捕获和分离是一个具有挑战性的过程。为了解决这个问题，我们建议使用蔗糖焦炭基碳作为吸附和分离这些气体的膜。通过先进的蒙特卡洛技术和分子动力学模拟，我们在三个HRMC碳模型CS400，CS1000和CS1000a中研究了CF4，C2F6和SF6及其与氮的混合物的吸附和扩散。我们已经计算出了单个组分的吸附等温线以及吸附热随吸附浓度的变化。我们还计算了两个不同摩尔分数（0.1和0.9）下氟化物分子和氮的竞争性吸附。我们已经根据自扩散率和校正后的扩散率计算了吸附气体的传输特性。通过选择渗透性的计算来表征用于目标分离的膜的性能。我们的结果表明，活化的无定形碳CS1000a是一种有效的吸附剂，用于捕获氟化物被吸附物以及从氮基混合物中纯化它们。

更新日期：2020-04-23

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