One of the newest carbon allotropes synthesized are diamond nanothreads. Using molecular dynamics, we determine the stiffness (850 GPa), strength (26.4 nN), extension (14.9%), and bending rigidity (5.35 × 10(-28) N·m(2)). The 1D nature of the nanothread results in a tenacity of 4.1 × 10(7) N·m/kg, exceeding nanotubes and graphene. As the thread consists of repeating Stone-Wales defects, through steered molecular dynamics (SMD), we explore the effect of defect density on the strength, stiffness, and extension of the system.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1021/nl5041012 | DOI Listing |
Phys Chem Chem Phys
January 2025
Center for High Pressure Science and Technology Advanced Research, Beijing 100193, P. R. China.
Pressure-induced polymerization (PIP) of aromatic molecules has emerged as an effective method for synthesizing various carbon-based materials. The selection of suitable functionalized molecular precursors is crucial for obtaining the desired structures and functions. In this work, 1,4-difluorobenzene (1,4-DFB) was selected as the building block for PIP.
View Article and Find Full Text PDFMolecules
October 2024
Department of Physics, Mindanao State University-Iligan Institute of Technology, Iligan City 9200, Philippines.
The success of composite materials is attributed to the nature of bonding at the nanoscale and the resulting structure-related properties. This study reports on the interaction, electronic, and optical properties of diamond nanothread/polymers (cellulose and epoxy) and boron nitride nanotube/calcium silicate hydrate composites using density functional theory modeling. Our findings indicate that the interaction between the nanothread and polymer is due to van der Waals-type bonding.
View Article and Find Full Text PDFNanoscale Adv
November 2023
Faculty of Mechanical Engineering & Mechanics, Ningbo University Ningbo 315211 P. R. China +86 571 8820 8473.
Low-temperature cracking and rutting are the most destructive problems of bitumen that hinder the application of high-performance bitumen engineering, which is dependent on its glass transition temperature (). Through studies, this work has systematically investigated the of a bituminous binder with the addition of diamond nanothread (DNT) fillers with varying filler content, alignment, distribution, and functional groups. In general, the glass transition phenomenon of the bitumen is determined by the mobility of its constituent molecules.
View Article and Find Full Text PDFJ Am Chem Soc
December 2022
Center for High Pressure Science and Technology Advanced Research, Beijing, 100193, People's Republic of China.
2,5-Furandicarboxylic acid (FDCA) is one of the top-12 value-added chemicals from sugar. Besides the wide application in chemical industry, here we found that solid FDCA polymerized to form an atomic-scale ordered sp-carbon nanothread (CNTh) upon compression. With the help of perfectly aligned π-π stacked molecules and strong intermolecular hydrogen bonds, crystalline poly-FDCA CNTh with uniform -configuration was obtained above 11 GPa, with the crystal structure determined by Rietveld refinement of the X-ray diffraction (XRD).
View Article and Find Full Text PDFProc Natl Acad Sci U S A
April 2022
Center for High Pressure Science and Technology Advanced Research, Beijing 100094, People's Republic of China.
Carbon nanothread (CNTh) is a “one-dimensional diamond polymer” that combines high tensile strength and flexibility, but it severely suffers from intrathread disorder. Here, by modifying the reactivity and the stacking ordering of the aromatic precursor, crystalline C3N3H3 CNTh with perfect hexagonal orientation and stacking was synthesized at 10.2 GPa and 573 K from s-triazine.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!