The molecular dynamics description of Polycaprolactone coating effect on mechanical behavior of Polycaprolactone/BG-AK bio-nanocomposites

dc.authorid Jasim, Dheyaa Jumaah/0000-0001-7259-3392
dc.authorid toghraie, davood/0000-0003-3344-8920
dc.authorscopusid 58798940400
dc.authorscopusid 57225906716
dc.authorscopusid 22136195900
dc.authorscopusid 57208127315
dc.authorscopusid 23028598900
dc.authorscopusid 57211635487
dc.authorscopusid 55926738100
dc.authorwosid Jasim, Dheyaa Jumaah/GPS-5013-2022
dc.contributor.author Du, Xiuli
dc.contributor.author Jasim, Dheyaa J.
dc.contributor.author Sajadi, S. Mohammad
dc.contributor.author Hekmatifar, Maboud
dc.contributor.author Salahshour, Soheil
dc.contributor.author Sabetvand, Roozbeh
dc.contributor.author Toghraie, Davood
dc.date.accessioned 2024-05-25T11:38:56Z
dc.date.available 2024-05-25T11:38:56Z
dc.date.issued 2024
dc.department Okan University en_US
dc.department-temp [Du, Xiuli] Qingdao Huanghai Univ, Sch Civil Engn & Architecture, Qingdao 266427, Shandong, Peoples R China; [Jasim, Dheyaa J.] Al Amarah Univ Coll, Dept Petr Engn, Maysan, Iraq; [Sajadi, S. Mohammad] Cihan Univ Erbil, Dept Nutr, Erbil, Kurdistan Regio, Iraq; [Hekmatifar, Maboud; Toghraie, Davood] Islamic Azad Univ, Dept Mech Engn, Khomeinishahr Branch, Khomeinishahr, Iran; [Sabetvand, Roozbeh] Amirkabir Univ Technol, Fac Condensed Matter Phys, Dept Energy Engn & Phys, Tehran, Iran; [Arefpour, Ahmadreza] Islamic Azad Univ, Dept Mat Engn, Najafabad Branch, Najafabad, Iran; [Salahshour, Soheil] Istanbul Okan Univ, Fac Engn & Nat Sci, Dept Genet & Bioengn, Istanbul, Turkiye; [Salahshour, Soheil] Bahcesehir Univ, Fac Engn & Nat Sci, Istanbul, Turkiye; [Salahshour, Soheil] Lebanese Amer Univ, Dept Comp Sci & Math, Beirut, Lebanon en_US
dc.description Jasim, Dheyaa Jumaah/0000-0001-7259-3392; toghraie, davood/0000-0003-3344-8920 en_US
dc.description.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. en_US
dc.identifier.citationcount 1
dc.identifier.doi 10.1016/j.ijadhadh.2023.103577
dc.identifier.issn 0143-7496
dc.identifier.issn 1879-0127
dc.identifier.scopus 2-s2.0-85181685112
dc.identifier.scopusquality Q2
dc.identifier.uri https://doi.org/10.1016/j.ijadhadh.2023.103577
dc.identifier.uri https://hdl.handle.net/20.500.14517/1308
dc.identifier.volume 129 en_US
dc.identifier.wos WOS:001129699500001
dc.identifier.wosquality Q2
dc.institutionauthor Salahshour S.
dc.language.iso en
dc.publisher Elsevier Sci Ltd en_US
dc.relation.publicationcategory Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı en_US
dc.rights info:eu-repo/semantics/closedAccess en_US
dc.scopus.citedbyCount 2
dc.subject Biocomposite en_US
dc.subject BCP/BG-AK nanocomposite en_US
dc.subject PCL coat en_US
dc.subject Mechanical behavior en_US
dc.subject Molecular dynamics en_US
dc.title The molecular dynamics description of Polycaprolactone coating effect on mechanical behavior of Polycaprolactone/BG-AK bio-nanocomposites en_US
dc.type Article en_US
dc.wos.citedbyCount 2

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