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单壁碳纳米管上气体吸附的模拟

Simulation of gas adsorption on single-walled carbon nanotubes.

作者信息

Bahmanzadgan Fatemeh, Ghaemi Ahad, Qasemnazhand Mohammad, Molaee Milad

机构信息

School of Chemical, Petroleum and Gas Engineering, Iran University of Science and Technology (IUST), Narmak, Tehran, 16846, Iran.

Department of Physics Education, Farhangian University, P.O. Box 14665-889, Tehran, Iran.

出版信息

Sci Rep. 2025 May 4;15(1):15595. doi: 10.1038/s41598-025-99988-5.

DOI:10.1038/s41598-025-99988-5
PMID:40320482
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12050303/
Abstract

This study combined Grand Canonical Monte Carlo molecular simulations with density functional theory calculations to systematically examine the adsorption of N, O, H, CO, and CH on nineteen single-walled carbon-nanotube (SWCNT) architectures. The effects of temperature, pressure, nanotube diameter, chirality, and vacancy defects on adsorption energies and isosteric heats are quantified. Binary N/O separation within a (22,18) SWCNT is modelled by analyzing energy-distribution functions and spatial adsorption fields. Intermolecular interactions are represented with the Universal Force Field and Lennard-Jones potentials. Lower temperatures and higher pressures enhanced adsorption capacity, while adsorption energies and isosteric heats decreased accordingly. Furthermore, smaller-diameter SWCNTs exhibited superior selectivity for air separation. Neglecting electrostatic and hydrogen-bonding terms for non-polar gases is demonstrated to reduce computational cost without sacrificing accuracy. These findings establish a robust framework for rationalizing SWCNT-based adsorbents for gas-separation applications.

摘要

本研究将巨正则蒙特卡罗分子模拟与密度泛函理论计算相结合，系统地研究了N、O、H、CO和CH在19种单壁碳纳米管（SWCNT）结构上的吸附情况。量化了温度、压力、纳米管直径、手性和空位缺陷对吸附能和等量吸附热的影响。通过分析能量分布函数和空间吸附场，对(22,18) SWCNT内的二元N/O分离进行了建模。分子间相互作用用通用力场和 Lennard-Jones 势表示。较低的温度和较高的压力提高了吸附容量，而吸附能和等量吸附热则相应降低。此外，较小直径的SWCNT对空气分离表现出优异的选择性。结果表明，对于非极性气体，忽略静电和氢键项可在不牺牲准确性的情况下降低计算成本。这些发现为合理化基于SWCNT的气体分离应用吸附剂建立了一个强大的框架。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/123d/12050303/c11d5ca8e964/41598_2025_99988_Fig19_HTML.jpg
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2
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3
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4
Machine learning analysis and prediction of N, NO, and O adsorption on activated carbon and carbon molecular sieve.机器学习对活性炭和碳分子筛上氮、一氧化氮及氧气吸附的分析与预测
Environ Sci Pollut Res Int. 2023 Jan;30(2):4166-4186. doi: 10.1007/s11356-022-22508-9. Epub 2022 Aug 13.
5
Taming structure and modulating carbon dioxide (CO) adsorption isosteric heat of nickel-based metal organic framework (MOF-74(Ni)) for remarkable CO capture.调控镍基金属有机框架材料（MOF-74(Ni)）的结构并调节其二氧化碳（CO₂）吸附等量热以实现高效的CO₂捕获
J Colloid Interface Sci. 2022 Apr 15;612:132-145. doi: 10.1016/j.jcis.2021.12.163. Epub 2021 Dec 29.
6
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Molecular insight into the high selectivity of double-walled carbon nanotubes.对双壁碳纳米管高选择性的分子洞察。
Phys Chem Chem Phys. 2012 Feb 28;14(8):2784-90. doi: 10.1039/c2cp23445a. Epub 2012 Jan 19.
8
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J Mol Model. 2011 May;17(5):1163-72. doi: 10.1007/s00894-010-0810-9. Epub 2010 Aug 8.
9
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10
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