Journal of Advanced Materials and Technologies

Journal of Advanced Materials and Technologies

Structural Analysis, Determination of the Distribution of Bridging and Non-Bridging Oxygens and their Bond with Si and P in Binary Bioactive Glass with a Chemical Composition Based on 50X-50CaO: X=SiO2, P2O5 (mol.%) Using Computer Modeling

Document Type : Original Reaearch Article

Authors
Amirhossein Moghanian 1
Niloofar Kolivand 2
Arman Tayyebi 3
1 Associate Professor, Department of Materials Engineering, Imam Khomeini International University, Qazvin, Iran.
2 Master of Materials Engineering, Department of Materials Engineering, Imam Khomeini International University, Qazvin, Iran.
3 Bachelor of Materials Engineering, Department of Materials Engineering, Imam Khomeini International University, Qazvin, Iran.
10.30501/jamt.2025.515419.1324
Abstract
Silicate-based and phosphate-based bioactive glasses (BGs) containing CaO are widely used compounds in tissue engineering (TE) due to their ability to form a strong bond with the host tissue, favorable dissolution rate, their effect on the formation of a hydroxyapatite (HA) layer, stimulation of cell growth, and mechanical behavior. Recently, molecular dynamics (MD) simulation has been used as an efficient method to predict the properties and structure of BGs in addition to experimental methods. Therefore, in this study, the binary BG composition of 50SiO2-50CaO and 50P2O5-50CaO was studied by MD method. Using the bond distribution function and the angular distribution function, the size of the interbond angle and the size of the bonds were investigated, and the distribution of bridging oxygens (BOs) and non-bridging oxygens (NBOs) in two BG compositions was calculated, which in the 50SiO2-50CaO and 50P2O5-50CaO were distributed 34.62% and 32.9% of BOs, respectively. Also, the distribution of Qn values in 50SiO2-50CaO and 50P2O5-50CaO BGs was studied, and in 50SiO2-50CaO and 50P2O5-50CaO BGs, the distribution of Q2 as a suitable criterion for their degradability was 42.9% and 59.03%, respectively. Meanwhile, the density values for the 50SiO2-50CaO and 50P2O5-50CaO BG compositions were 2.381 and 2.15 g/cm3, respectively, and a higher concentration of calcium ions and a higher pH were reported in 50P2O5-50CaO than in 50SiO2-50CaO BGs. Therefore, according to the mentioned results, 50P2O5-50CaO BG has higher degradability and consequently higher ion release than 50SiO2-50CaO BG due to its higher NBOs and Q2 values.
Keywords
Bioactive Glasses (BGs)
Molecular Dynamic Simulation (MD)
Bridging and Non-Bridging Oxygens
Pair Distribution Function

Subjects

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Journal of Advanced Materials and Technologies
Volume 14, Issue 1
Spring 2025
Pages 89-102

  • Receive Date 16 April 2025
  • Revise Date 07 June 2025
  • Accept Date 02 August 2025