دانلود مقاله Computer Simulation for the Formation and Stability of Methane Hydrate Nanostructure ت
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توجه : در صورت مشاهده بهم ريختگي احتمالي در متون زير ،دليل ان کپي کردن اين مطالب از داخل فایل ورد مي باشد و در فايل اصلي دانلود مقاله Computer Simulation for the Formation and Stability of Methane Hydrate Nanostructure تحت word ،به هيچ وجه بهم ريختگي وجود ندارد
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سال انتشار: 1388
محل انتشار: سومین کنفرانس نانوساختارها
تعداد صفحات: 3
نویسنده(ها):
H Erfan-Niya – Department of Chemical Engineering, Amirkabir University of Technology, Tehran, Iran
H Modarress – Department of Chemical Engineering, Amirkabir University of Technology, Tehran, Iran
E Zaminpayma – Department of Physics, Amirkabir University of Technology, Tehran, Iran
چکیده:
Molecular dynamics (MD) simulation is performed to obtain the formation mechanism and stability of methane clathrate hydrate nanostructure. Gas hydrate nucleation and cage formation is an important step to understand hydrate formation phenomenon. It is demonstrated that the water molecules formed the characteristic cage structure of type I clathrate hydrate around the methane guest molecules after 1 ns by reducing the temperature from 400 to 275 K in the NVT ensemble condition. The simple point charge (SPC) potential model is used for water-water molecules
interactions and Lennard-Jones potential for guest-guest and host-guest interactions. Formation of methane hydrate structure is described based on the interactions between guest-host molecular forces and cage structure configuration. Then, the stability of methane clathrate hydrate structure is studied during the simulation time of 200 ps. In order to evaluate the structure of clathrate hydrate, the radial distribution functions (RDFs) of host-host, host-guest and guestguest molecules are obtained. Also, the time variation of kinetic energy, potential energy and total energy demonstrate the studied system achieves to an equilibrium state. The obtained results show that the methane molecules interactions on the water host lattice cannot decompose its basic structure and therefore the presence of the methane guest molecules in the clathrate hydrate helps to more stability of clathrate hydrate structure.
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