Abstract

We propose a preliminary study based on molecular dynamics calculations to investigate the adsorption of pure \(\hbox {CO}_{2}\) on flexible single-walled carbon nanotubes (SWCNTs) of different sizes. The adsorption capacities of SWCNTs were simulated and the effect of chirality and diameter of SWCNTs was assessed, to check them as sizable carbon structured materials suitable for \(\hbox {CO}_{2}\) confinement and storage. The potential energy surfaces, describing the intermolecular interactions involving \(\hbox {CO}_{2}\)-SWCNT and \(\hbox {CO}_{2}\)-\(\hbox {CO}_2\) pairs, have been described specifically by adopting the improved lennard jones model potential. The intramolecular interactions within the SWCNT were considered explicitly since they are responsible for out-of-plane movements of carbon atoms and the flexibility of nanotubes. These well-formulated potentials are well capable of defining \(\hbox {CO}_{2}\) confinement through physisorption and guarantee a quantitative description and realistic results for the dynamics of the interactions. The flexible SWCNTs can adsorb up to 35 wt% at 273 K, a property that makes them potentially versatile materials competitive with other carbon-derived adsorbents to cope with \(\hbox {CO}_{2}\) gas emission.

Graphic abstract

中文翻译：

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碳纳米管内部$$ \ hbox {CO} _ {2} $$ CO 2的限制

摘要

我们提出基于分子动力学计算的初步研究，以研究纯的\（\ hbox {CO} _ {2} \）在不同尺寸的柔性单壁碳纳米管（SWCNT）上的吸附。模拟SWCNTs的吸附能力，评估SWCNTs的手性和直径的影响，以将其检查为适合于（（hbox {CO} _ {2} \））限制和存储的相当大的碳结构材料。势能面，描述了涉及\（\ hbox {CO} _ {2} \）- SWCNT和\（\ hbox {CO} _ {2} \） - \（\ hbox {CO} _2 \）的分子间相互作用对，已通过采用改进的lennard jones模型势进行了具体描述。明确考虑了SWCNT中的分子内相互作用，因为它们负责碳原子的平面外运动和纳米管的柔韧性。这些结构良好的势能很好地通过物理吸附来定义\（\ hbox {CO} _ {2} \）限制，并保证了相互作用动力学的定量描述和现实结果。柔性SWCNT在273 K时最多可吸附35 wt％，这一特性使其具有潜在的通用性，可与其他碳源性吸附剂竞争，以应对\（\ hbox {CO} _ {2} \）气体排放。

图形摘要