کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
10674846 1010476 2011 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Atomistic-scale simulations of chemical reactions: Bridging from quantum chemistry to engineering
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سطوح، پوشش‌ها و فیلم‌ها
پیش نمایش صفحه اول مقاله
Atomistic-scale simulations of chemical reactions: Bridging from quantum chemistry to engineering
چکیده انگلیسی
We provide an overview of the ReaxFF reactive force field method and discuss each calculation performed to determine the energy of a system at each iteration step. The concept of bond order is examined as well as how it is used to determine bonding, angle, and torsion energies. The calculation of the Coulomb and van der Waals non-bonded interactions is also discussed. In addition to a description of the ReaxFF method, we also investigate the thermal decomposition dynamics of a zinc-oxide nanowire with and without the presence of water. Our results indicate that the presence of water significantly weakens the ZnO surface bonding and leads to an acceleration of the failure of the material.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms - Volume 269, Issue 14, 15 July 2011, Pages 1549-1554
نویسندگان
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