کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7842579 | 1506510 | 2018 | 26 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular dynamics study of melting properties of gold nanorods
ترجمه فارسی عنوان
مطالعه دینامیک مولکولی خواص ذوب نانو ذرات طلا
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
چکیده انگلیسی
The melting properties of gold nanorods (AuNRs) are investigated by means of molecular dynamics simulations based on the Embedded-Atom-Method (EAM) potential. The diameters and lengths of the AuNRs are varied from 2.03Â nm to 9.44Â nm and from 19.43Â nm to 93.04Â nm, respectively. The premelting of AuNRs is characterized by studying the variation of the Lindemann index with temperature. The simulation results revealed that the melting of AuNR surface is an inhomogeneous, gradually occurring process. This behavior is discussed in the context of the surface atoms of AuNRs requiring different energy values to lose the solid ordering resulting from the fact that they are in contact with irregular number of nearest-neighbors. Furthermore, the ratio between the premelting temperature (Tsm) and melting temperature (Tpm) of the AuNR (also called premelting ratio (Tsm/Tpm)) is calculated for all sizes to provide a new insight into the size dependence of the premelting phenomenon. It is found that the AuNR premelting ratio increases as NP size decreases, thus suggesting that the premelting phenomenon is less pronounced in the smallest NPs.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 261, 1 July 2018, Pages 402-410
Journal: Journal of Molecular Liquids - Volume 261, 1 July 2018, Pages 402-410
نویسندگان
R. Essajai, N. Hassanain,