London dispersion forces and steric effects within nanocomposites tune interaction energies and chain conformation
Abstract The interplay between attractive London dispersion forces and steric effects due to repulsive forces resulting from the Pauli principle often determines the geometry and stability of nanostructures. Aromatic polyimides (PI) and carbon nanotubes (CNT) were chosen as building blocks as two co...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-01-01
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| Series: | Communications Chemistry |
| Online Access: | https://doi.org/10.1038/s42004-025-01414-4 |
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| author | Baode Zhang Snežana D. Zarić Sonja S. Zrilić Iosif Gofman Barbara Heck Günter Reiter |
| author_facet | Baode Zhang Snežana D. Zarić Sonja S. Zrilić Iosif Gofman Barbara Heck Günter Reiter |
| author_sort | Baode Zhang |
| collection | DOAJ |
| description | Abstract The interplay between attractive London dispersion forces and steric effects due to repulsive forces resulting from the Pauli principle often determines the geometry and stability of nanostructures. Aromatic polyimides (PI) and carbon nanotubes (CNT) were chosen as building blocks as two components in the hetero delocalized electron nanostructures. Two PIs, having the same diamine part and different linkage substituents between two phenyl rings of dianhydride part, one linked with ether bond (C-O-C) (OPI), the other with C-(CF3)2 (FPI), were investigated. Surprisingly, two CNT/PI nanocomposites show distinct failure mode from CNT yielding to CNT pull-out failure. Calculation of the interaction energy and chain conformations of each PI upon CNT was performed by accurate density functional theory (DFT) calculations and molecular dynamic simulation (MDS). OPI chain adopt helically wrapping conformation around CNT with relatively strong interaction energy. FPI chain take the one-side wavelike conformation upon CNT with relatively weak interaction energy. |
| format | Article |
| id | doaj-art-5674a4801d9b44f09cd7ef774118169c |
| institution | Kabale University |
| issn | 2399-3669 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Communications Chemistry |
| spelling | doaj-art-5674a4801d9b44f09cd7ef774118169c2025-01-26T12:19:09ZengNature PortfolioCommunications Chemistry2399-36692025-01-018111110.1038/s42004-025-01414-4London dispersion forces and steric effects within nanocomposites tune interaction energies and chain conformationBaode Zhang0Snežana D. Zarić1Sonja S. Zrilić2Iosif Gofman3Barbara Heck4Günter Reiter5School of Petrochemical Engineering, Liaoning Petrochemical UniversityDepartment of Chemistry, University of BelgradeInnovation Center of the Faculty of ChemistryInstitute of Macromolecular Compounds, RASInstitute of Physics, Albert-Ludwig-University of FreiburgInstitute of Physics, Albert-Ludwig-University of FreiburgAbstract The interplay between attractive London dispersion forces and steric effects due to repulsive forces resulting from the Pauli principle often determines the geometry and stability of nanostructures. Aromatic polyimides (PI) and carbon nanotubes (CNT) were chosen as building blocks as two components in the hetero delocalized electron nanostructures. Two PIs, having the same diamine part and different linkage substituents between two phenyl rings of dianhydride part, one linked with ether bond (C-O-C) (OPI), the other with C-(CF3)2 (FPI), were investigated. Surprisingly, two CNT/PI nanocomposites show distinct failure mode from CNT yielding to CNT pull-out failure. Calculation of the interaction energy and chain conformations of each PI upon CNT was performed by accurate density functional theory (DFT) calculations and molecular dynamic simulation (MDS). OPI chain adopt helically wrapping conformation around CNT with relatively strong interaction energy. FPI chain take the one-side wavelike conformation upon CNT with relatively weak interaction energy.https://doi.org/10.1038/s42004-025-01414-4 |
| spellingShingle | Baode Zhang Snežana D. Zarić Sonja S. Zrilić Iosif Gofman Barbara Heck Günter Reiter London dispersion forces and steric effects within nanocomposites tune interaction energies and chain conformation Communications Chemistry |
| title | London dispersion forces and steric effects within nanocomposites tune interaction energies and chain conformation |
| title_full | London dispersion forces and steric effects within nanocomposites tune interaction energies and chain conformation |
| title_fullStr | London dispersion forces and steric effects within nanocomposites tune interaction energies and chain conformation |
| title_full_unstemmed | London dispersion forces and steric effects within nanocomposites tune interaction energies and chain conformation |
| title_short | London dispersion forces and steric effects within nanocomposites tune interaction energies and chain conformation |
| title_sort | london dispersion forces and steric effects within nanocomposites tune interaction energies and chain conformation |
| url | https://doi.org/10.1038/s42004-025-01414-4 |
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