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Keywords: density functional theory
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Journal Articles
Publisher: ASME
Article Type: Research Papers
J. Appl. Mech. December 2020, 87(12): 121002.
Paper No: JAM-20-1357
Published Online: September 16, 2020
... rubbing tests is necessary to improve the wear-rate of PDA/PTFE thin films. In this study, we use density functional theory (DFT) and molecular dynamics (MD) simulations to investigate the adhesive properties and interface deformation mechanisms between PDA and PTFE molecules. Steered molecular dynamics...
Journal Articles
Journal Articles
Publisher: ASME
Article Type: Technical Papers
J. Appl. Mech. July 2002, 69(4): 451–453.
Published Online: June 20, 2002
...% deformation. In order to obtain a detailed understanding of the nanotube deformation effect, we have carried out first-principles total energy pseudo-potential calculations on flattened SWNT system using density functional theory (DFT) within the local density approximation (LDA) ( 15 ). The Kohn-Sham...