Mechanical behavior of baghdadite-polycaprolactone-graphene nanocomposite for optimization of the bone treatment process in medical applications using molecular dynamics simulation

dc.authorscopusid 57188863156
dc.authorscopusid 57422522900
dc.authorscopusid 56011028300
dc.authorscopusid 59199729400
dc.authorscopusid 59337307600
dc.authorscopusid 23028598900
dc.authorscopusid 23028598900
dc.contributor.author Ruhani, Behrooz
dc.contributor.author Basem, Ali
dc.contributor.author Aljaafari, Haydar A. S.
dc.contributor.author Hanoon, Zahraa A.
dc.contributor.author Jumaah, Shams Dheyaa
dc.contributor.author Salahshour, Soheil
dc.contributor.author Emamii, Nafiseh
dc.date.accessioned 2024-10-15T20:20:25Z
dc.date.available 2024-10-15T20:20:25Z
dc.date.issued 2024
dc.department Okan University en_US
dc.department-temp [Ruhani, Behrooz] Solar Energy Naqsh E Jahan Co, Chahar Bagh St, Esfahan, Iran; [Basem, Ali] Warith Al Anbiyaa Univ, Fac Engn, Karbala 56001, Iraq; [Aljaafari, Haydar A. S.] Univ Technol Iraq, Dept Chem Engn, Baghdad, Iraq; [Hanoon, Zahraa A.] Al Amarah Univ Coll, Dept Chem Engn & Petr Ind, Maysan, Iraq; [Jumaah, Shams Dheyaa] Al Manara Coll Med Sci, Dept Dent, Amarah, Maysan, Iraq; [Salahshour, Soheil] Istanbul Okan Univ, Fac Engn & Nat Sci, Istanbul, Turkiye; [Salahshour, Soheil] Bahcesehir Univ, Fac Engn & Nat Sci, Istanbul, Turkiye; [Salahshour, Soheil] Lebanese Amer Univ, Dept Comp Sci & Math, Beirut, Lebanon; [Emamii, Nafiseh] Isfahan Univ, Fac Engn, Dept Chem Engn, Esfahan, Iran en_US
dc.description.abstract Baghdadite is a monoclinic structure that is frequently used in biomedical applications and is a member of the calcium silicate zirconium group. In actual applications, the mechanical properties (MPs) of this atomic structure are of significant significance, among its other properties. Vacancy defects are one of the atomic phenomena that can affect the MP of Baghdadite. Molecular dynamic (MD) simulations were used to define the MP of Baghdaditepolycaprolactone-graphene nanocomposite (BN) in the presence of vacancy defects. The results of MD simulations show the excellent physical stability of BN with vacancy defects. Technically speaking, appropriate settings in the MD simulation box led to this result. Additionally, various parameters, including the stress-strain curve, Young's modulus (YM), and ultimate strength (US), were reported to explain the mechanical development of BN. In this simulation, vacancy defects to the initial compound at ratios ranging from 1 % to 10 % were introduced. Consequently, the YM of samples varied from 210.87 to 182.89 MPa, and the US decreased by 160.27 MPa. The calculated results show that the vacancy defects significantly reduced the mechanical strength of BN. en_US
dc.description.woscitationindex Emerging Sources Citation Index
dc.identifier.citationcount 0
dc.identifier.doi 10.1016/j.rineng.2024.102980
dc.identifier.issn 2590-1230
dc.identifier.scopus 2-s2.0-85204514001
dc.identifier.scopusquality Q1
dc.identifier.uri https://doi.org/10.1016/j.rineng.2024.102980
dc.identifier.uri https://hdl.handle.net/20.500.14517/6579
dc.identifier.volume 24 en_US
dc.identifier.wos WOS:001321931600001
dc.language.iso en
dc.publisher Elsevier en_US
dc.relation.publicationcategory Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı en_US
dc.rights info:eu-repo/semantics/openAccess en_US
dc.scopus.citedbyCount 1
dc.subject Baghdadite en_US
dc.subject Polycaprolactone en_US
dc.subject Graphene nanosheet en_US
dc.subject Nanocomposite en_US
dc.subject Vacancy defect en_US
dc.subject Mechanical behavior en_US
dc.subject Molecular dynamics simulation en_US
dc.title Mechanical behavior of baghdadite-polycaprolactone-graphene nanocomposite for optimization of the bone treatment process in medical applications using molecular dynamics simulation en_US
dc.type Article en_US
dc.wos.citedbyCount 1

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