میدان ‌نیروی واکنشی ReaxFF در شبیه‌سازی‌ دینامیک مولکولی سامانه‌های واکنشی

نوع مقاله : مروری

نویسندگان

گروه شیمی‌فیزیک، دانشکده شیمی، دانشگاه اصفهان، اصفهان، ایران

چکیده

در این مقاله تابع­ های پتانسیل میدان نیروی واکنشی ReaxFF که در شبیه‌سازی دینامیک مولکولی واکنشی(RMD)   استفاده می­ شود، معرفی و توصیف می‌شوند. این میدان نیرو، با بهره گیری از توابع پتانسیل ویژه، توانایی شبیه‌سازی واکنش‌های شیمیایی در بازه ­های زمانی مناسب با صحتی در حد صحت روش‌های شیمی کوانتومی (حتی برای سامانه هایی با تعداد اتم­هایی در حدود یک میلیون با ابررایانه‌های موجود) را دارد. همچنین، با استفاده از روش شبیه­ سازی  RMD  تغییرهای بارهای الکتریکی اتم‌ها در  طول واکنش‌های شیمیایی، با درستی نزدیک به درستی نتیجه­ های به­ دست آمده از  محاسبه­ های نظریهتابعی چگالی،  قابل­ محاسبه و قابل­ مطالعه است. در میدان نیروی ReaxFF ، افزون بر تابع­ های پتانسیل عمومی موجود در میدان­ های نیرو غیرواکنشی، تعدادی تابع­ های پتانسیل (به­ طور معمول پیچیده) ویژه وجود دارد که ساختارهای پیوندی و بار هرکدام از اتم­ هادر محیط ­ها و همسایگی­ های گوناگون را توصیف می­ کنند.  در این مقاله، به توصیف همه تابع­ های پتانسیل موجود در میدان نیرویReaxFF  پرداخته شده‌است و با ذکر نمونه‌هایی، منشاء شیمیایی و فیزیکی این نوع توابع پتانسیل روشن‌تر می‌شود. در پایان، به بررسی سیر تحول میدان نیروی ReaxFF در سال‌های  اخیر پرداخته شده و همچنین به تعدادی از کاربردهای آن اشاره می­ شود.

کلیدواژه‌ها

موضوعات


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