Molecular Dynamics Study of (x)CaO-(100-x)B2O3 Composition for Bio-Active Glass

Abstract

Bio-Active glass is a noble class of biomaterials that are made up of surface reactive glass that contain same mineral ions as human body such calling them bio-glass. They have vast potential in wound healing, bone repairing, drug delivery and implants applications. Despite their such wonderful applications our understanding of their formation, structure and properties at atomic and molecular level is limited that hindered their further development and use. In this work we have studied four different bio-active glass compositions with varying amount of boron and calcium using molecular dynamics simulation in order to better understand their structure and working. Composition Studied was (x)CaO–(100−x) B2O3, where x = 10, 20, 30, 30 (mol%). Melt Quench Method using the MD simulation was used to create the final structures of glass. Total Radial Distribution function, Partial Distribution Function, were calculated to study the short-range structure. Qn Distribution function and NC number was calculated to study the medium range structure and clustering.