Adsorption and Condensation of SO2 in Double-Walled Carbon Nanotube Arrays Studied by Monte Carlo Simulations and Simple Analytical Models
Adsorption and Condensation of SO2 in Double-Walled Carbon Nanotube Arrays Studied by Monte Carlo Simulations and Simple Analytical Models
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DOI：
10.1021/acs.jpcc.5b08910
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发表时间：
2016-03
影响因子：
3.7
通讯作者：
Yong-Biao Yang;M. Rahimi;J. Singh;M. Böhm;F. Müller-Plathe
中科院分区：
文献类型：
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作者：
Yong-Biao Yang;M. Rahimi;J. Singh;M. Böhm;F. Müller-Plathe
碳纳米管（CNTs）已被确定为非常有前途的气体捕获和存储的候选人。因此，吸附机制的理解是至关重要的碳纳米管应用的改进。本文采用巨正则Monte Carlo模拟和解析模型，研究了温度为303 K时，SO2在不同内管半径Rin和管间距d的六边形双壁碳纳米管阵列中的吸附和冷凝过程。对于内部和外部的吸附，I型和IV型吸附等温线（IUPAC分类）观察，它们可以充分描述的分析模型。在给定的压力下，不同CNT几何形状之间的最大吸附强烈地依赖于所施加的压力。对于内吸附，随着压力的增加，吸附分为三个阶段。在低压下，仅形成一个单层，其中吸附能主导吸附。在中压和高压下，穆尔...
Carbon nanotubes (CNTs) have been identified as extremely promising candidates for gas capture and storage. Therefore, an understanding of the adsorption mechanisms is crucial to the improvement of CNT applications. In this work, grand-canonical Monte Carlo simulations and analytical models are used to study, at the temperature of T = 303 K, the adsorption and condensation of SO2 in hexagonal arrays of double-walled CNTs of different inner nanotube radii Rin and intertube distances d. For both the inner and the outer adsorption, type I and type IV adsorption isotherms (IUPAC classification) are observed; they can be described adequately by analytical models. At a given pressure, the maximum adsorption among different CNT geometries depends strongly on the applied pressure. For the inner adsorption, three stages of adsorption are identified with increasing pressures. At low pressures, only one monolayer is formed, where the adsorption energy dominates the adsorption. At intermediate and high pressures, mul...