Adsorption and sequential thermal release of F 2 , Cl 2 , and Br 2 molecules by a porous organic cage material (CC3‐R): Molecular dynamics and grand‐canonical Monte Carlo simulations,Journal of Computational Chemistry

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Adsorption and sequential thermal release of F 2 , Cl 2 , and Br 2 molecules by a porous organic cage material (CC3‐R): Molecular dynamics and grand‐canonical Monte Carlo simulations
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2019-12-31 , DOI: 10.1002/jcc.26142
Zahra Ghalami ₁ , Vanik Ghoulipour ₁ , Ali Reza Khanchi ₂

Affiliation

The adsorption–desorption behavior of fluorine, chlorine, and bromine molecules onto a crystalline porous organic cage, namely CC3‐R was calculated at different temperatures using molecular dynamics (MD) and grand‐canonical Monte Carlo (GCMC) simulations. Self‐diffusion coefficients, radial distribution functions (RDF), and adsorption isotherms were calculated for this purpose. The results show that CC3‐R has varied capacities to capture these halogens at ambient and high temperatures, so that the thermal release of fluorine is completed with increasing temperature up to around 70°C and chlorine molecules remain at the CC3‐R surface up to 100°C and all bromine molecules are removed from the CC3‐R surface at 200°C. We found that bromine self‐diffusion was almost independent of temperature between 0 and 100°C in contrast to fluorine and chlorine. Among different diffusion regimes, Knudsen diffusion appears to have an important role in the adsorption of heavy halogens at higher temperatures.

中文翻译：

多孔有机笼材料 (CC3-R) 对 F 2 、Cl 2 和 Br 2 分子的吸附和连续热释放：分子动力学和正则蒙特卡罗模拟

氟、氯和溴分子在结晶多孔有机笼（即 CC3-R）上的吸附-解吸行为使用分子动力学 (MD) 和正则蒙特卡罗 (GCMC) 模拟在不同温度下计算。为此计算了自扩散系数、径向分布函数（RDF）和吸附等温线。结果表明，CC3-R 在环境和高温下具有不同的捕获这些卤素的能力，因此随着温度升高至 70°C 左右，氟的热释放完成，氯分子保留在 CC3-R 表面达100°C，所有溴分子在 200°C 时从 CC3-R 表面去除。我们发现，与氟和氯相比，溴的自扩散几乎与 0 到 100°C 之间的温度无关。

更新日期：2019-12-31

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