مطالعه ترکیب شیمیایی شیشه زیست‌فعال دو جزیی 50SiO2-50CaO در مقیاس اتمی با استفاده از شبیه‌سازی دینامیک مولکولی به منظور استفاده در مهندسی بافت استخوان

نوع مقاله : مقاله پژوهشی

نویسندگان

گروه مهندسی مواد و متالورژی، دانشکده فنی مهندسی، دانشگاه بین‌المللی امام خمینی (ره)، قزوین، ایران

چکیده

مقدمه و اهداف: شیشه‌های زیست‌فعال با داشتن قابلیت‌های زیستی منحصربه‌فرد، رویکردی نوین در بهبود روند ترمیم آسیب‌های استخوانی هستند. در این پژوهش، ترکیب شیمیایی شیشه زیست‌فعال دو جزیی 50SiO2-50CaO در مقیاس اتمی با استفاده از شبیه‌سازی دینامیک مولکولی بررسی گردید.
مواد و روش‌ها: ترکیب شیمیایی شیشه زیست‌فعال 50SiO2-50CaO سنتزشده به روش ذوب و آبدهی، از طریق روش دینامیک مولکولی، استفاده از نرم‌افزار لمپس و میدان نیروی لنارد-جونز، شبیه‌سازی و ویژگی‌های ترکیب شیمیایی آن در مقیاس اتمی بررسی شد. 
یافته‌ها: طبق نتایج حاصل از بررسی تابع توزیع شعاعی و تابع توزیع پیوندی، ضمن تایید وجود نظم موضعی و بی‌نظمی ترکیب در فواصل اتمی قبل و بعد از Å 3، اندازه پیوندهای اتمی برای پیوندهای Ca-O ،Si-O و O-O به ترتیب 1/6، 2/45 و 2/26 Å گزارش گردید و نتایج حاصل از تابع توزیع زاویه‌ای، حاکی از وجود زاویه 109 درجه‌ای بین پیوندهای O-Si-O بود. چگالی شیشه در دمای محیط g/cc 2/62 و ضریب نفوذ مولکول‌های SiO2 و CaO در دمای K  1500 به ترتیب 14-10 × 4 و 13-10 × 1/2 m2/s 4 و در دمای K 2000 به ترتیب 13-10 × 16 و 12-10 × 2/2 13-10 m2/s محاسبه شد. رهایش پایدار یون‌های سیلیسیم و کلسیم از سطح نمونه و افزایش pH محلول شبیه‌سازی‌شده بدن تا روز 14 غوطه‌وری و نیز افزایش میزان Q2 تا 41 درصد گزارش گردید. 
نتیجه‌گیری: استفاده از میدان نیرو لنارد-جونز، منجر به پیش‌بینی ویژگی‌های ترکیب شیمیایی شیشه‌های زیست‌فعال با دقت بالا در دماهای مختلف، کاهش زمان و افزایش احتمال موفقیت در پژوهش، قبل از انجام روش‌های تجربی می‌گردد.

کلیدواژه‌ها

موضوعات

عنوان مقاله [English]

Study of the Chemical Composition of Two-Component Bioactive Glass 50SiO2-50CaO on an Atomic Scale Using Molecular Dynamics Simulation for Bone Tissue Engineering Applications

نویسندگان [English]

  • Amirhossein Moghanian
  • Arman Tayyebi
Department of Materials Engineering, Faculty of Engineering, Imam Khomeini International University, Qazvin, Iran
چکیده [English]

Introduction: Bioactive glasses, with their unique bioavailability, are a new approach to improve the healing process of bone injuries. In this study, the chemical composition of two-component 50SiO2–50CaO bioactive glass on an atomic scale using molecular dynamics simulation was examined.
Materials and Methods: The chemical composition of bioactive glass 50SiO2-50CaO synthesized by melting and quenching method was simulated through the molecular dynamics method, lammps software and lennard-jones force field, and its properties on the atomic scale was examined.
Results: According to the results of the study of the radial distribution function and the linkage distribution function, while confirming the presence of local order and irregularity of the composition at atomic intervals before and after 3 Å, the size of the atomic bonds for Si-O, Ca-O, and O-O bonds were reported 1.6, 2.45, and 2.65 (Å), respectively, and the results of the angular distribution function indicated the presence of a 109-degree angle between the O-Si-O bonds. The density of glass at ambient temperature was obtained to be 2.62 g/cc, and the penetration coefficient of SiO2 and CaO molecules at 1500 K was calculated to be 4  10-14 and 1.2  10-13 (m2/s), respectively. These values were obtained to be 16  10-13 and 2.2  10-12 (m2/s) at 2000 K, respectively. The stable release of silicon and calcium ions from the sample surface and an increase in the pH of the simulated body fluid (SBF) by 14 days of immersion were reported, along with a 41 percent increase in Q2.
Conclusion: Using the lennard-jones force field leads to the prediction of the chemical composition characteristics of high-precision bioactive glass at different temperatures, reducing time and increasing the likelihood of success in the study, before conducting experimental methods.

کلیدواژه‌ها [English]

  • Two-component bioactive glass 50SiO2-50CaO
  • Simulation of molecular dynamics
  • Lennard-jones force field
  • Penetration coefficient
  • Bone tissue engineering

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مواد پیشرفته در مهندسی
دوره 44، شماره 4
(شماره پیاپی 51)
1404
صفحه 109-122

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