{"title":"Structural study of Cu1+ and Cu2+ ions in phosphate-based bioactive glasses using classical molecular dynamics simulations","authors":"","doi":"10.1016/j.jnoncrysol.2024.123122","DOIUrl":null,"url":null,"abstract":"<div><p>Copper oxide-containing bioactive glasses have gained attention as potential candidates for biomedical applications due to their unique properties when compared to their crystalline counterparts. This study aims to elucidate the impact of copper (Cu) ions on the molecular structure of bioactive phosphate glasses. Molecular dynamics simulations were employed to analyse the molecular structures of phosphate bioactive glasses composed of SiO<sub>2</sub> (2.6 mol%), CaO (26.9 mol%), Na<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O (24.4 mol%), and P<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>5</mn></mrow></msub></math></span> (46.1 mol%). The study systematically introduced CuO, at concentrations of 10, 15, and 20 mol%, gradually substituting Na<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O. To facilitate this investigation, a polarizable interatomic potential, previously developed for Cu<span><math><msup><mrow></mrow><mrow><mn>1</mn><mo>+</mo></mrow></msup></math></span>-O and Cu<span><math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math></span>-O interactions in silicate glasses, was tested and found to represent the structure of Cu-containing phosphate glass well. Our research sought to understand the relationship between structural alterations in the glasses and their bioactivity following the addition of Cu<span><math><msup><mrow></mrow><mrow><mn>1</mn><mo>+</mo></mrow></msup></math></span> and Cu<span><math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math></span> ions. Key factors such as the quantity of non-bridging oxygens and the overall network connectivity of the glass were examined as predictive metrics for bioactivity. The results indicate that both Cu<span><math><msup><mrow></mrow><mrow><mn>1</mn><mo>+</mo></mrow></msup></math></span> ions (with three-fold coordination) and Cu<span><math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math></span> ions (coordinated by six oxygen atoms) act as network modifiers in the glass structure. The influence of Cu<span><math><msup><mrow></mrow><mrow><mn>1</mn><mo>+</mo></mrow></msup></math></span> and Cu<span><math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math></span> ions on the glass network’s connectivity is minimal, as they have field strengths similar to calcium.</p></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":null,"pages":null},"PeriodicalIF":3.2000,"publicationDate":"2024-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0022309324002990/pdfft?md5=ea0636fb1b767c6a8218225718b619b2&pid=1-s2.0-S0022309324002990-main.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Non-crystalline Solids","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022309324002990","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATERIALS SCIENCE, CERAMICS","Score":null,"Total":0}
引用次数: 0
Abstract
Copper oxide-containing bioactive glasses have gained attention as potential candidates for biomedical applications due to their unique properties when compared to their crystalline counterparts. This study aims to elucidate the impact of copper (Cu) ions on the molecular structure of bioactive phosphate glasses. Molecular dynamics simulations were employed to analyse the molecular structures of phosphate bioactive glasses composed of SiO2 (2.6 mol%), CaO (26.9 mol%), NaO (24.4 mol%), and PO (46.1 mol%). The study systematically introduced CuO, at concentrations of 10, 15, and 20 mol%, gradually substituting NaO. To facilitate this investigation, a polarizable interatomic potential, previously developed for Cu-O and Cu-O interactions in silicate glasses, was tested and found to represent the structure of Cu-containing phosphate glass well. Our research sought to understand the relationship between structural alterations in the glasses and their bioactivity following the addition of Cu and Cu ions. Key factors such as the quantity of non-bridging oxygens and the overall network connectivity of the glass were examined as predictive metrics for bioactivity. The results indicate that both Cu ions (with three-fold coordination) and Cu ions (coordinated by six oxygen atoms) act as network modifiers in the glass structure. The influence of Cu and Cu ions on the glass network’s connectivity is minimal, as they have field strengths similar to calcium.
期刊介绍:
The Journal of Non-Crystalline Solids publishes review articles, research papers, and Letters to the Editor on amorphous and glassy materials, including inorganic, organic, polymeric, hybrid and metallic systems. Papers on partially glassy materials, such as glass-ceramics and glass-matrix composites, and papers involving the liquid state are also included in so far as the properties of the liquid are relevant for the formation of the solid.
In all cases the papers must demonstrate both novelty and importance to the field, by way of significant advances in understanding or application of non-crystalline solids; in the case of Letters, a compelling case must also be made for expedited handling.