بررسی ضریب خودنفوذی، زاویه پیوندی و نسبت اکسیژن‌های پل‌زن و غیر پل‌زن در شیشه زیست‌فعال کلسیم فسفاتی CaO50P2O5-50: مطالعه با شبیه‌سازی دینامیک مولکولی
محورهای موضوعی : فصلنامه علمی - پژوهشی مواد نوین
1 - دانشیار، گروه مهندسی مواد، دانشگاه بین المللی امام خمینی (ره)، قزوین، ایران.
کلید واژه: شیشه زیست‌فعال کلسیم فسفاتی CaO50P2O5-50, شبیه‌سازی دینامیک مولکولی, اکسیژن پل‌زن و غیر پل‌زن, ساختار بی‌شکل, اندازه و زاویه پیوند.,
چکیده مقاله :
شیشه‌های زیست‌فعال به دلیل داشتن خواص زیستی بالقوه در تحریک رشد بافت سخت و بهبود روند ترمیم آن، در کاربردهای درمانی ارتوپدی بسیار ارزشمند هستند. در این پژوهش با استفاده از نرم‌افزار لمپس، شیشه زیست‌فعال کلسیم فسفاتی 50P2O5-50CaO به روش دینامیک مولکولی، شبیه‌سازی گردید و ساختار کوتاه‌برد و میان‌برد آن، توسط آزمون‌های مشخصه‌یابی بررسی شد. طبق نتایج، اندازه پیوند P-O برابر با (A)1/47 و 1/56 و برای پیوند O-O و Ca-O به ترتیب برابر با (A)2/53 و 2/29 گزارش شد و زوایای O-P-O، P-O-P و Ca-O-Ca به ترتیب برابر با 160، 110/1 و 80 و برای زاویه O-Ca-O برابر با 60 و 90 اندازه‌گیری گردید. ضرایب نفوذ در دماهای 1500، 2000 و 2500 به ترتیب برابر با (m2/s)3/33*10-16، 5*10-16 و 10-14*1/66*10 و برای اتم P برابر با (m2/s)3/33*10-16، 1/66*10-16 و 16-10*5/33 محاسبه شد. مطالعه ساختار میان‌برد شیشه زیست‌فعال، حاکی از نسبت اکسیژن‌های پل‌زن و غیر پل‌زن برابر با 28/47 و 71/53 درصد و میانگین عدد هم‌آرایی اتم‌های Ca و P به ترتیب در شعاع قطع (A)3/0 و 2/0 برابر با 4/25 و 3/7 بود و چگالی شیشه زیست‌فعال برابر با (g/cm3)2/13 اندازه‌گیری گردید.
Bioactive glasses are highly valuable in orthopedic therapeutic applications due to their inherent bioactive properties, ability to stimulate tissue regeneration, and enhancement of the healing process. In this study 50P2O5-50CaO calcium phosphate bioactive glass was synthesized by melt-quenching method, and molecular dynamic simulation was used to evaluate properties. The structural and mechanical properties were analyzed using computational techniques (LAMMPS). The results showed that the P-O bond lengths were 1.47A, and. 1.65A, the O-O bond length was 2.53A, and the Ca-O was 2.39A. The O-P-O, P-O-P, and Ca-O-Ca bond angles. were measured at 160, 110.1, and 80, respectively, and the O-Ca-O was measured at 60, and 90. The calcium(Ca) diffusion coefficient in 1500K, 2000K, and 2500K was 3.33*10-16m2/s, 5*10-16m2/s, and 1/.66*10-16m2/s, and for phosphorus(P) was 3.33*10-16m2/s, 1.66*10-14m2/s, and 5*10-16m2/s, respectively. The study of the mid-range structure of bioactive glass indicated that the ratio of bridging and non-bridging oxygens were 28.47% and 71.53%, and the average number of arrangement for Ca and P atoms at cut-off radius of 3.0A and 2.0A, were 4.25, and 3.7, and the density was measured as 2.13g/cm3.
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