单壁碳纳米管上毒性苯气体净化的分子模拟

引用本文: 彭璇. 单壁碳纳米管上毒性苯气体净化的分子模拟[J]. 物理化学学报, 2014, 30(11): 2000-2008. doi: 10.3866/PKU.WHXB201408291 shu

Citation: PENG Xuan. Molecular Simulations of the Purification of Toxic Benzene Gas on Single-Walled Carbon Nanotubes[J]. Acta Physico-Chimica Sinica, 2014, 30(11): 2000-2008. doi: 10.3866/PKU.WHXB201408291 shu

单壁碳纳米管上毒性苯气体净化的分子模拟

彭璇

基金项目:
化学工程联合国家重点实验室开放课题(SKL-Che-12C01)资助 (SKL-Che-12C01)

摘要:

采用巨正则系综蒙特卡罗(GCMC)方法研究了空气中微量苯组分在单臂碳纳米管(SWNTs)上的吸附净化. 模拟表明, 具有较大孔径的(20,20)纳米管比较适合吸附纯苯蒸汽, 而对于移除空气中的毒性苯物质, 苯的吸附选择性分别在(12,12)纳米管及4.0 MPa时和(18,18)纳米管及0.1 MPa时出现最小值和最大值. 为了解释这一异常行为, 我们进一步分析了N₂-O₂-C₆H₆混合物的局部密度分布、吸附分子构型和概率密度分布, 发现(18,18)纳米管内外完全被苯分子占据, 而对于(12,12)纳米管, 由于存在更强的吸附质-吸附剂相互作用, 空气分子更倾向于吸附在管与管之间的间隙. 此外, 吸附分子的空间有序参数表明大多数苯分子采取“平躺”在纳米管表面的定位, 而线性的N₂和O₂分子则多数平行于孔轴方向. 最后研究了温度和苯分子主体相浓度对分离效果的影响. 我们发现较大孔中的选择性随着温度的增加比小孔下降更加明显. 与此对比, 主体相苯浓度对小孔中的选择性起到更加重要的作用.

关键词:

English

Molecular Simulations of the Purification of Toxic Benzene Gas on Single-Walled Carbon Nanotubes

PENG Xuan

1.
College of Information Science and Technology, Beijing University of Chemical Technology, Beijing 100029, P. R. China
Received Date: 04 June 2014
Available Online: 30 October 2014
Fund Project:
化学工程联合国家重点实验室开放课题(SKL-Che-12C01)资助

Abstract:

Grand canonical ensemble Monte Carlo (GCMC) simulations were performed to investigate the purification of benzene from air by single-walled carbon nanotubes (SWNTs). It was found that (20,20) SWNT with a large diameter is suitable to adsorb pure benzene. For the removal of benzene in air, the minimum and maximum selectivities were observed for the (12,12) SWNT at 4.0 MPa and the (18,18) SWNT at 0.1 MPa, respectively. To obtain deep insight into the unusual behavior, we analyzed the local density profiles, snapshots, and probability profiles of N₂-O₂-C₆H₆ mixtures. The results showed that the (18,18) SWNT was entirely occupied by benzene molecules, while, for the (12,12) SWNT, N₂ andwere prone to appear in the interstices between tubes, instead of inside tubes, because of stronger adsorbate-adsorbent interactions. Additionally, we calculated the orientation order parameters of the adsorbates. The results suggested that benzene molecules prefer lying nearly flat on the pore surface, while N₂ and O₂ molecules orient parallel to the pore axis. Finally, the effects of temperature and concentration on the selectivity of benzene were investigated. We found that with increasing temperature the selectivity in large pores decreased more evidently than that in small pores. By contrast, the concentration plays a more important role in affecting the selectivity in small pores.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

单壁碳纳米管上毒性苯气体净化的分子模拟

English

Molecular Simulations of the Purification of Toxic Benzene Gas on Single-Walled Carbon Nanotubes

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

单壁碳纳米管上毒性苯气体净化的分子模拟

English

Molecular Simulations of the Purification of Toxic Benzene Gas on Single-Walled Carbon Nanotubes

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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