Du, Xiuli and Jasim, Dheyaa J. and Sajadi, S. Mohammad and Hekmatifar, Maboud and Salahshour, Soheil and Sabetvand, Roozbeh and Arefpour, Ahmadreza and Toghraie, Davood (2023) The Molecular Dynamics Description of Polycaprolactone Coating Effect on Mechanical Behavior of Polycaprolactone/BG-AK Bio-Nanocomposites. International Journal of Adhesion and Adhesives, 129. ISSN 01437496
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Abstract
In current computational research, the effect of Polycaprolactone (PCL) coating on the mechanical properties (MP) of biomimetic calcium phosphate (BCP)/Baghdadite (BG)-AK nanocomposite (NC) is investigated by using molecular dynamics simulation (MDS). Our study models BCP/BG-AK-PCL samples by Universal Force Field (UFF) and DREIDING potential functions. The outcomes of MDS on the MP of atomic samples are presented by computing physical factors like temperature (Temp), potential energy (PE), Young's modulus (YM), and ultimate strength (US). Physically, MD outputs indicate the physical stability of the BCP/BG-AK-PCL sample after 5 ns. Also, by inserting the PCL coat into the pristine matrix, the YM of this structure reaches 0.39 MPa, and the US increases to 20.28 MPa. These numerical results show the important effect of PCL coats on the MP of pristine BCP/BG-AK NC, which can be used for clinical applications.
Item Type: | Article |
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Uncontrolled Keywords: | Polycaprolactone (PCL),Biomimetic calcium phosphate (BCP),Baghdadite (BG),Nanocomposite (NC),Molecular dynamics simulation (MDS) |
Subjects: | Q Science > Q Science (General) |
Divisions: | Department of Nutrition > Research papers |
Depositing User: | ePrints Depositor |
Date Deposited: | 31 Oct 2024 12:00 |
Last Modified: | 31 Oct 2024 12:00 |
URI: | https://eprints.cihanuniversity.edu.iq/id/eprint/2398 |