AI Article Synopsis
Article Abstract
The effect of filling nanotubes with C60, CH4, or Ne on the mechanical properties of the nanotubes is examined. The approach is classical molecular dynamics using the reactive empirical bond order (REBO) and the adaptive intermolecular REBO potentials. The simulations predict that the buckling force of filled nanotubes can be larger than that of empty nanotubes, and the magnitude of the increase depends on the density of the filling material. In addition, these simulations demonstrate that the buckling force of empty nanotubes depends on temperature. Filling the nanotube disrupts this temperature effect so that it is no longer present in some cases.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/PhysRevLett.88.205505 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Prediction of endohedral borafullerenes X@BC (X = CH, BH, HO, and NH) with a BC shell isovalent with C.
J Mol Model
January 2025
Institute of Molecular Science, Shanxi University, Taiyuan, 030006, China.
Context: Inspired by the newly synthesized endohedral fullerene T CH@C (1) and based on extensive density functional theory calculations, we predict herein a series of endohedral borafullerenes C CH@BC (4), T BH@BC (5), C HO@BC (6), C NH@BC (7), and T C@BC (8) which possess a BC (3) shell isovalent with C, with the neutral D C@BC (9) obtained from C@BC (8) by symmetric C─B substitutions. Detailed adaptive natural density partitioning (AdNDP) bonding analyses and iso-chemical shielding surfaces (ICSSs) calculations indicate that these core-shell species are spherically aromatic in nature, rendering high stability to the systems. More interestingly, based on the calculated effective donor-acceptor interaction between LP(O) → LV(B@BC) in HO@BC (6), we propose the concept of boron bond (BB) in chemistry which is defined as the in-phase orbital overlap between an electronegative atom A as lone-pair (LP) donor and an electron-deficient boron atom with a lone vacant (LV) orbital as LP acceptor.
View Article and Find Full Text PDFAdsorptive separation of CH, H, CO, and N using fullerene pillared graphene nanocomposites: Insights from molecular simulations.
J Mol Model
September 2023
Faculty of Engineering, Department of Mechanical Engineering, Hitit University, Cevre Yolu Avenue, 19030, Çorum, Türkiye.
Context: The adsorptive separation performances of fullerene pillared graphene nanocomposites (FPGNs) with tunable micro and meso porous morphology are investigated for the binary mixtures of CH, H, CO and N by using grand canonical Monte Carlo (GCMC) simulations. Different fullerene types are considered in designs as pillar to investigate the effects of porosity on the gas separation performances of FPGNs, and the GCMC simulations are performed for an equimolar binary mixture of CO/H, CO/CH, CO/N and CH/H inspired by industrial gas mixtures. It is found that CO/N, CO/H and CH/H selectivity of FPGNs are about 72, 410 and 145 at 298 K and 1 bar, which are higher than those for several adsorbent materials reported.
View Article and Find Full Text PDFTuning the Phase Composition of Metal-Organic Framework Membranes for Helium Separation through Incorporation of Fullerenes.
J Am Chem Soc
July 2023
Beijing Key Laboratory of Membrane Materials and Engineering, Department of Chemical Engineering, Tsinghua University, 100084 Beijing, China.
Metal-organic framework (MOF) membranes have attracted significant research interest in gas separation, but efficient helium (He) separation remains a challenge due to the weak polarizability of He and the intrinsic pore size flexibility of MOFs. Herein, incorporated fullerenes (C and C) were used to tune the crystallographic phase composition of ZIF-8 membranes, thus creating small and fixed apertures for selective He permeation. The fullerene-modified ZIF-8 (C@ZIF-8 and C@ZIF-8) membranes contain about 20% of the rigid-lattice ZIF-8_I-43m phase and have been prepared as 200-350 nm thick supported layers through electrochemical synthesis.
View Article and Find Full Text PDFSuperatomic states under high pressure.
iScience
April 2023
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China.
The study of superatoms has attracted great interest since they apparently go beyond the traditional understanding of the periodic table of elements. In this work, we clearly show that superatoms can be extended from conventional structures to states under pressure condition. By studying the compression process of the CH@C system formed via embedding methane molecules inside fullerene C, it is found that the system maintains superatomic properties in both static states, and even dynamic rotation situations influenced by quantum tunneling.
View Article and Find Full Text PDFImproved Estimates of Host-Guest Interaction Energies for Endohedral Fullerenes Containing Rare Gas Atoms, Small Molecules, and Cations.
Chemphyschem
December 2022
Indian Institute of Science Education and Research (IISER) Mohali, Sector 81, SAS Nagar, Manauli, 140306, India.
Endohedral fullerenes have evinced much interest from the fundamental and applications points of view. However, given the nature of the weak interaction between the guest species and the host cage in these confined systems, the interaction energy values obtained using various theoretical methods, and different basis sets vary over a wide range. For example, the reported interaction energy for the HF@C system ranges from -2.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!