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Hydroxyapatite is the primary inorganic component of bones and hard tissues, and highly relevant in a variety of medical applications. The incorporation of dopants into the calcium sites of this material introduces atomic defects that endow it with unique luminescent properties for bioimaging applications.<\/p>\n
\u201cDensity functional theory calculations play a crucial role in understanding the impact of elemental substitution on materials, while allowing for precise control over substitution sites and concentrations,\u201d said Graeve, who is the Elias Masry Endowed Professor in Engineering at the Jacobs School of Engineering Department of Mechanical and Aerospace Engineering.\u00a0Graeve also serves as director of the Program in Materials Science and Engineering at UC San Diego<\/a>.<\/p>\n \u201cOur simulations using NSF ACCESS allocations on SDSC\u2019s Expanse showed that hydroxyapatite becomes more structurally stable \u2014 meaning its crystal structure is better maintained \u2014 when certain hydroxyl groups lose a proton and become oxide ions,\u201d she continued. \u201cThat change helps balance europium\u2019s extra charge, making the material more likely to settle into the calcium sites that better support hydroxyapatite\u2019s structure.\u201d<\/p>\n Graeve said that the findings, which have been published in the Journal of Solid State Chemistry<\/a>, could help scientists design more predictable bone-like materials for future biomedical imaging tools. Because the results also match experimental observations conducted by the team, the study gives researchers more confidence that the computer model reflects real behavior.<\/p>\n The work on Expanse was provided by NSF ACCESS (allocation no. MAT24007).<\/p>\n Read more news about: Hal\u0131c\u0131o\u011flu School of Data Science and Computing<\/a>, <\/p>\n