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Title
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شبيه سازي ديناميك مولكولي اثر ميزان آب گريزي و آب دوستي سطح بر خواص آب در فضاي نانومتري
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Type
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Thesis
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Keywords
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graphene, Molecular dynamics simulation, Nano- confined water,
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Abstract
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In this work, molecular dynamics simulations have been applied to investigate the effect of surface hydrophobicity and hydrophilicity on the structure and dynamics properties of water confined between graphene surfaces in nanometric distance. We have done simulation in the NAPT ensemble and SPC/E model are used for simulation of water between graphene surfaces and bulk. In this work the surface atoms are kept immobile and periodic boundary conditions were applied in the x and y directions. The parallel component of pressure was fixed at 101.3 kPa. In order to create hydrophilic and hydrophobic surfaces, we used Lennard-Jones potential with an adjustable parameter to change hydrophilicity and hydrophobicity of surfaces. Also, we set different functional group on graphene surfaces to change the hydrophobicity and hydrophilicity of surfaces. We found that in vicinity of surfaces, density and hydrogen bond density of water molecules are increased by increasing the hydrophilicity of surfaces. The results for dynamic properties including mean square displacement and hydrogen bond dynamics, indicate that these properties decreases by increasing the hydrophilicity of surfaces.
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Researchers
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Farkhondeh Mozaffari (Primary advisor) , Hossein Eslami (Advisor)
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