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    Optimizing structural and mechanical properties of coiled carbon nanotubes with nsga-ii and reactive molecular dynamics simulation

    , Article Journal of Physical Chemistry C ; Volume 125, Issue 11 , 2021 , Pages 6237-6248 ; 19327447 (ISSN) Shahini, E ; Rangriz, F ; Karimi Taheri, A ; Abdi Jalebi, M ; Sharif University of Technology
    American Chemical Society  2021
    Coiled carbon nanotubes (CCNTs) have increasingly become a vital factor in the new generation of nanodevices and energy-absorbing materials due to their outstanding properties. Here, the multiobjective optimization of CCNTs is applied to assess their mechanical properties. The best trade-off between conflicting mechanical properties (e.g., yield stress and yield strain) is demonstrated and the optimization of the geometry enables us to find the astonishing CCNTs with a stretchability of 400%. These structures have been recognized for the first time in the field. We derived several highly accurate analytical equations for the yield stress and yield strain by the implementation of... 

    Mechanical hydrolysis imparts self-destruction of water molecules under steric confinement

    , Article Physical Chemistry Chemical Physics ; Volume 23, Issue 10 , 2021 , Pages 5999-6008 ; 14639076 (ISSN) Hosseini, E ; Zakertabrizi, M ; Habibnejad Korayem, A ; Carbone, P ; Esfandiar, A ; Shahsavari, R ; Sharif University of Technology
    Royal Society of Chemistry  2021
    Decoding behavioral aspects associated with the water molecules in confined spaces such as an interlayer space of two-dimensional nanosheets is key for the fundamental understanding of water-matter interactions and identifying unexpected phenomena of water molecules in chemistry and physics. Although numerous studies have been conducted on the behavior of water molecules in confined spaces, their reach stops at the properties of the planar ice-like formation, where van der Waals interactions are the predominant interactions and many questions on the confined space such as the possibility of electron exchange and excitation state remain unsettled. We used density functional theory and...