fa تأثیر CaO بر شیشه زیست‌فعال پایه سیلیکاتی شبیه‌سازی شده: بررسی ویژگی‌های ساختاری، توزیع Qn و زیست‌تخریب پذیری به روش شیمی محاسباتی سایر موارد Other fields پژوهشي Research <p dir="RTL" style="text-align:justify"><span style="font-size:11pt"><span style="line-height:150%"><span style="direction:rtl"><span style="unicode-bidi:embed"><span new="" roman="" style="font-family:" times=""><span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:">شیشه‌های زیست‌فعال به عنوان یکی از مواد مهم در کاربردهای</span></span></span> <span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:">پزشکی و مهندسی بافت مورد توجه قرار گرفته‌اند. درک ساختار شیشه‌های زیست‌فعال برای پیش‌بینی خواص آن‌ها بسیار حائز اهمیت است، از این رو شبیه‌سازی دینامیک مولکولی یک روش مناسب برای بررسی خواص شیشه‌های زیست‌فعال در کنار نتایج تجربی به کار برده می‌شود. بنابراین در این پژوهش با استفاده از شبیه‌سازی دینامیک مولکولی به مطالعه ساختار کوتاه‌برد، میان‌برد و بلندبرد شیشه‌های زیست‌فعال </span></span></span>50SiO₂-50CaO <span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:">و </span></span></span>60SiO₂-40CaO <span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:">و همچنین به مطالعه ضرایب خودنفوذی با استفاده از میانگین مربع جابه‌جایی اتم‌ها پرداخته شد. برای مطالعه ساختار کوتاه‌برد، اندازه پیوندهای </span></span></span>Si-O<span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:">، </span></span></span>Ca-O<span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:"> و </span></span></span>O-O<span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:"> بررسی شد </span></span></span><span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:">که برای شیشه زیست‌فعال </span></span></span>50SiO₂-50CaO <span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:">به ترتیب برابر<span style="background-color:#ffffff;"> با </span><span style="background:yellow"><span style="background-color:#ffffff;">(</span></span></span></span></span><span lang="FA" style="background:yellow"><span style="background-color:#ffffff;">&Aring;</span></span><span lang="FA" style="font-size:12.0pt"><span style="background:yellow"><span style="line-height:150%"><span b="" nazanin="" style="font-family:"><span style="background-color:#ffffff;">)</span> <span style="background-color:#ffffff;">010/0 </span></span></span></span></span><span lang="FA" style="font-size:12.0pt"><span style="background:yellow"><span style="line-height:150%"><span calibri="" style="font-family:"><span style="background-color:#ffffff;">&plusmn;</span></span></span></span></span><span lang="FA" style="font-size:12.0pt"><span style="background:yellow"><span style="line-height:150%"><span b="" nazanin="" style="font-family:"><span style="background-color:#ffffff;"> 615/1، 010/0 </span></span></span></span></span><span lang="FA" style="font-size:12.0pt"><span style="background:yellow"><span style="line-height:150%"><span calibri="" style="font-family:"><span style="background-color:#ffffff;">&plusmn;</span></span></span></span></span><span lang="FA" style="font-size:12.0pt"><span style="background:yellow"><span style="line-height:150%"><span b="" nazanin="" style="font-family:"><span style="background-color:#ffffff;"> 385/2 و 010/0 </span></span></span></span></span><span lang="FA" style="font-size:12.0pt"><span style="background:yellow"><span style="line-height:150%"><span calibri="" style="font-family:"><span style="background-color:#ffffff;">&plusmn;</span></span></span></span></span><span lang="FA" style="font-size:12.0pt"><span style="background:yellow"><span style="line-height:150%"><span b="" nazanin="" style="font-family:"><span style="background-color:#ffffff;"> 625/2</span></span></span></span></span><span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:"><span style="background-color:#ffffff;"> </span>و برای شیشه زیست‌فعال </span></span></span>60SiO₂-40CaO <span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:">به ترتیب <span style="background:yellow"><span style="background-color:#ffffff;">(</span></span></span></span></span><span lang="FA" style="background:yellow"><span style="background-color:#ffffff;">&Aring;</span></span><span lang="FA" style="font-size:12.0pt"><span style="background:yellow"><span style="line-height:150%"><span b="" nazanin="" style="font-family:"><span style="background-color:#ffffff;">) 010/0 </span></span></span></span></span><span lang="FA" style="font-size:12.0pt"><span style="background:yellow"><span style="line-height:150%"><span calibri="" style="font-family:"><span style="background-color:#ffffff;">&plusmn;</span></span></span></span></span><span lang="FA" style="font-size:12.0pt"><span style="background:yellow"><span style="line-height:150%"><span b="" nazanin="" style="font-family:"><span style="background-color:#ffffff;"> 615/1، 010/0 </span></span></span></span></span><span lang="FA" style="font-size:12.0pt"><span style="background:yellow"><span style="line-height:150%"><span calibri="" style="font-family:"><span style="background-color:#ffffff;">&plusmn;</span></span></span></span></span><span lang="FA" style="font-size:12.0pt"><span style="background:yellow"><span style="line-height:150%"><span b="" nazanin="" style="font-family:"><span style="background-color:#ffffff;"> 375/2 و 010/0 </span></span></span></span></span><span lang="FA" style="font-size:12.0pt"><span style="background:yellow"><span style="line-height:150%"><span calibri="" style="font-family:"><span style="background-color:#ffffff;">&plusmn;</span></span></span></span></span><span lang="FA" style="font-size:12.0pt"><span style="background:yellow"><span style="line-height:150%"><span b="" nazanin="" style="font-family:"><span style="background-color:#ffffff;"> 635/2</span></span></span></span><span style="line-height:150%"><span b="" nazanin="" style="font-family:"> گزارش گردید. برای مطالعه ساختار میان‌برد، به بررسی عدد هم‌آرایی اتم‌ها، توزیع اکسیژن‌های پل‌زن و غیر پل‌زن و توزیع </span></span></span>Qⁿ <span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:">پرداخته و ارتباط آن‌ها با زیست‌فعالی بررسی شد و چگالی شیشه‌های زیست‌فعال مورد ارزیابی قرار گرفت که چگالی ترکیب شیشه‌ زیست فعال </span></span></span>50SiO₂-50CaO<span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:"> و </span></span></span>60SiO₂-40CaO<span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:"> به ترتیب برابر با (</span></span></span>g/cm³<span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:">) <a name="_Hlk205462575">01/61</a></span></span></span><span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span calibri="" style="font-family:">&plusmn;</span></span></span><span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:">0/2 </span></span></span><span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:">و 01/0</span></span></span><span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span calibri="" style="font-family:">&plusmn;</span></span></span><span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:">47/2 به دست آمد.</span></span></span><span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:"> همچنین ضرایب خودنفوذی اتم‌ها در دماهای (</span></span></span>K<span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:">) 2000 و 1500 بررسی شد و نتایج نشان داد که با افزایش دما، ضریب خودنفوذی اتم‌ها افزایش می‌یابد. نتایج به دست آمده برای ساختار کوتاه‌برد با استفاده از نتایج پژوهش‌های اخیر مورد صحت‌سنجی قرار گرفت و خواص زیست‌فعالی ترکیب شیشه زیست‌فعال </span></span></span>50SiO₂-50CaO<span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:"> و </span></span></span>60SiO₂-40CaO<span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:"> با یکدیگر مقایسه گردید. نتایج نشان داد که شیشه زیست‌فعال </span></span></span>50SiO₂-50CaO <span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:">تخریب‌پذیری بیشتر و شیشه زیست‌فعال </span></span></span>60SiO₂-40CaO<span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:"> توانایی تشکیل هیدروکسی‌آپاتایت بیشتری دارد و با توجه به خواص مذکور</span></span></span> <span lang="FA" style="font-size:12.0pt"><span style="line-height:150%"><span b="" nazanin="" style="font-family:">در کاربردهای مهندسی بافت استفاده شوند.</span></span></span></span></span></span></span></span></p> <p style="text-align:justify"><span style="font-size:11pt"><span new="" roman="" style="font-family:" times="">Bioactive glasses (BGs) have been considered as one of the important materials in medical and tissue engineering (TE) applications. Understanding the structure of BGs is very important factor for predicting their properties, hence molecular dynamics (MD) simulation is a suitable method to investigate the properties of BGs along with experimental investigations. Therefore, in this study, the short-range, medium-range and long-range structures of 50SiO₂-5<span style="background-color:#ffffff;">0CaO and 60SiO</span>_{<span style="background-color:#ffffff;">2</span>}<span style="background-color:#ffffff;">-40CaO bioactive glasses were studied using MD simulation, and the self-diffusion coefficients were also calculate using the mean square displacement (MSD) of atoms. To study the short-range structure, the bond length of Si-O, Ca-O and O-O bonds of 50SiO</span>_{<span style="background-color:#ffffff;">2</span>}<span style="background-color:#ffffff;">-50CaO BG were investigated and reported </span><span style="background:yellow"><span style="background-color:#ffffff;">1.615 &plusmn; 0.010</span></span><span style="background-color:#ffffff;">, </span><span style="background:yellow"><span style="background-color:#ffffff;">2.385 &plusmn; 0.01</span></span><span style="background:yellow"><span style="background-color:#ffffff;">0</span></span><span style="background-color:#ffffff;"> and </span><span style="background:yellow"><span style="background-color:#ffffff;">2.625 &plusmn; 0.010</span></span><span style="background-color:#ffffff;">, respectively. Meanwhile</span><span style="background:yellow"><span style="background-color:#ffffff;">, 1.615 &plusmn; 0.010</span></span><span style="background-color:#ffffff;">, </span><span style="background:yellow"><span style="background-color:#ffffff;">2.375 &plusmn; 0.010</span></span><span style="background-color:#ffffff;"> and </span><span style="background:yellow"><span style="background-color:#ffffff;">2.635 &plusmn; 0.010</span></span><span style="background-color:#ffffff;"> were reported for 60SiO</span>_{<span style="background-color:#ffffff;">2</span>}<span style="background-color:#ffffff;">-40CaO BG, respectively. To study the medium-range structure, the coordination number (CN) of atoms, the distribution of bridging and non-bridging oxygens (NBO), and the distribution of Q</span>^{<span style="background-color:#ffffff;">n</span>}<span style="background-color:#ffffff;"> were studied </span>and their relationship with bioactivity was investigated. Additionally, the density of BGs was investigated and 2.47<span calibri="" dir="RTL" style="font-family:">&plusmn;</span>0.01 g/cm³ and 2.61<span calibri="" dir="RTL" style="font-family:">&plusmn;</span>0.01 g/cm³ were reported for 50SiO₂-50CaO and 60SiO₂-40CaO, respectively. Moreover, the self-diffusion coefficients (SDCs) of atoms were investigated at 1500 and 2000 ⁰K temperatures and results indicated that SDC of atoms increase with increasing the temperature. The results for the short-range structure were validated using the previous reports, and the bioactivity of 50SiO₂-50CaO and 60SiO₂-40CaO were compared with each other. It was found that 50SiO₂ -50CaO BG is more degradable and 60SiO₂-40CaO had more hydroxyapatite (HA) formation capability. Eventually, considering the aforementioned properties, these two BGs can be used in TE applications.<span lang="AR-SA" dir="RTL" style="font-family:"B Nazanin""></span></span></span></p> شیشه زیست‌فعال, شبیه‌سازی دینامیک مولکولی, اکسیژن‌های پل‌زن و غیر پل‌زن, اندازه و زاویه پیوندی, توزیع Qn, ضرایب خودنفوذی. Bioactive glasses (BGs), Molecular dynamics (MD) simulation, Bridging (BO) and non-bridging oxygens (NBO), Bond length and angle, distribution of Qn, self-diffusion coefficients (SDCs). 18 30 http://jicers.ir/browse.php?a_code=A-10-1830-2&slc_lang=fa&sid=1 Amirhossein Moghanian امیرحسین مغنیان moghanian@eng.ikiu.ac.ir 10031947532846003982 10031947532846003982 Yes Department of Materials Engineering, Imam Khomeini International University, Qazvin, Iran. گروه مهندسی مواد، دانشگاه بین المللی امام خمینی (ره)، قزوین، ایران