Zhang Mengli, Inoue Shuhei, Matsumura Yukihiko
Graduate School of Advanced Science and Engineering, Hiroshima University Higashi-Hiroshima 739-8527 Japan
Department of Mechanical Engineering, Kindai University Higashi-Hiroshima 739-2116 Japan
RSC Adv. 2024 Aug 9;14(34):24985-24991. doi: 10.1039/d4ra04474f. eCollection 2024 Aug 5.
We investigate the adsorption behavior of polar and nonpolar molecules on carbon nanotube interfaces through computational simulations. Gaussian 16 was utilized to calculate the total energy of each possible molecular structure and analyze the adsorption mechanisms in stacked and inline configurations. The study reveals that nonpolar molecules favor stacked adsorption on two graphene interfaces, while polar molecules prefer inline adsorption. The findings suggest that inline adsorption of polar molecules results in minimal changes to the local dielectric constant, which may explain the absence of multi-step adsorption isotherms. The research examines the stability and energetics of molecular adsorption on graphene layers simulating CNT interfaces. Different types of molecules (polar and nonpolar) exhibit distinct adsorption behaviors, with nonpolar molecules aligning with the IUPAC type VI isotherm model and polar molecules following the Langmuir isotherm model (IUPAC type I). This study provides insight into how molecules are likely to adsorb on CNT surfaces and the impact on the local dielectric constant. This understanding has implications for the design and optimization of CNT-based sensors, particularly in detecting organic solvents and gases in various environments.
我们通过计算模拟研究了极性和非极性分子在碳纳米管界面上的吸附行为。利用高斯16计算每个可能分子结构的总能量，并分析堆叠和直线排列构型中的吸附机制。研究表明，非极性分子倾向于在两个石墨烯界面上进行堆叠吸附，而极性分子则更喜欢直线排列吸附。研究结果表明，极性分子的直线排列吸附导致局部介电常数变化最小，这可能解释了多步吸附等温线不存在的原因。该研究考察了模拟碳纳米管界面的石墨烯层上分子吸附的稳定性和能量学。不同类型的分子（极性和非极性）表现出不同的吸附行为，非极性分子符合IUPAC VI型等温线模型，极性分子遵循朗缪尔等温线模型（IUPAC I型）。这项研究深入了解了分子在碳纳米管表面可能的吸附方式以及对局部介电常数的影响。这种认识对基于碳纳米管的传感器的设计和优化具有重要意义，特别是在检测各种环境中的有机溶剂和气体方面。
