نوع مقاله : مقاله کامل پژوهشی
نویسندگان
1 گروه بیومواد دانشکده مهندسی پزشکی ، واحد علوم و تحقیقات، دانشگاه آزاد اسلامی
2 پژوهشکده فناوری نانو و مواد پیشرفته پژوهشگاه مواد و انرژی
چکیده
شیشه زیست فعال به دلیل توانایی پیوند بافت نرم و سخت در ترمیم، درمان و شکسته بندی استخوان و نیز به عنوان جایگزینی مناسب برای استخوانچه های گوش مورد توجه قرار گرفته است. در این مقاله از شبیه سازی دینامیک مولکولی با استفاده از نرم افزار گرومکس برای مطالعه ساختار شیشه زیست فعال شبیه سازی شده به روش سل-ژل استفاده شد. برای ایجاد گروه های هیدروکسیل، سیستم شیشه زیست فعال مورد نظر مدل سازی شد. سپس یک سیکل حرارتی در بازه دمایی 298 الی 923 درجه کلوین با نرخ ثابت بر سیستم مورد مطالعه اعمال گردید و ساختار داخلی، ضریب نفوذ و چگالی جرم مولکولی، تعداد پیوند های هیدروژنی، طول پیوند و زوایای پیوندی مورد ارزیابی قرار گرفت. توابع توزیع شعاعی برای مطالعه ساختار شیشه زیست فعال نیز مطالعه شد. بررسی چگالی مولکول ها و نتایج شبیه سازی زوایا و طول پیوندها بیانگر تمایل مواد به قرارگیری در مکانِ بهینه و سیستم پایدار می باشد. بر اساس یافته های مرتبط با تحرک کمتر ریز ترکیب P2O5 در محیط جعبه شبیه سازی ، ریز ترکیبات SiO2 و CaO در ایجاد توزیع یکنواخت ترکیبات و عناصر در سامانه تأثیرگذار هستند. با بررسی ضریب نفوذ و توزیع مولکولها به روش تابع توزیعی شعاعی در جعبه، و با اعتماد به نسبت خوشه ای شدن می توان ادعا نمود که اجزای موجود در سامانه، توزیع نسبتاً یکنواختی داشته اند و فاصله بین اتم ها در مولکول های گوناگون قابل قبول و منطقی است.
کلیدواژه‌ها
عنوان مقاله [English]
Simulation of the structure 58SiO2–38CaO–4P2O5 bioactive glass nanoparticles at atomic scale by molecular dynamics
نویسندگان [English]
- Mohammad Ahmadi 1
- Aliasghar Behnamghader 2
- Azadeh Asefnejaad 1
1 Department of Biomedical Engineering, Science and Research Branch, Islamic Azad University
2 Biomaterials Group, Department of Nanotechnology and Advanced Materials, Materials & Energy Research Center
چکیده [English]
bioactive glasses are widely employed in repair and treatment of bone defects and also as an appropriate replacement for the ossicles in middle ear owing to their bonding ability to hard and soft tissues. In this research, the molecular dynamics package (GROMACS) was used to study the structure of bioactive glass synthesized by sol-gel method. To create related hydroxyl groups, the bioactive glass system was modeled. Then, a thermal cycle at temperature of 298-923 K with a constant rate was applied to the studied system and several parameters such as the internal structure, penetration coefficient, density and molecular weight, number of hydrogen bonding, bond length and bond angles were evaluated. Finally, the radial distribution functions were analyzed to study the structure of the bioactive glass, and the effect of the synthesis method on the bioactive glasses was also determined. The evaluation of the molecules density and simulation results of the bond angles and lengths indicated that materials are tend to be placed in the optimal condition and sustainable system. Due to the higher molecular weight of P2O5 and its lesser movement throughout the box, SiO2 and CaO species played more important role in the uniform distribution of materials through the system. By determining the diffusion coefficient and molecules distribution via radial distribution function method in the simulation box, it was concluded that the system components had a fairly uniform distribution and there was an acceptable and logical distance between atoms in almost every molecule
کلیدواژه‌ها [English]
- Bioactive glass
- Molecular dynamics simulation
- Radial distribution function
- Molecular structure
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