داودی, جمال
دانشگاه زنجان
[ 1 ] - شبیه سازی دینامیک مولکولی گذار فار نانولوله های بورنیترید تک جداره
The melting of zigzag, armchair and chiral single walled boron nitride nanotubes (SWBNs) investigated using molecular dynamics (MD) simulation based on Tersoff-like many body potential. The MD simulation has been employed in the constant pressure, constant temperature (NPT) ensemble. The temperature and pressure of the system were controlled by Nose-Hoover thermostat and Berendsen barostat, res...
[ 2 ] - تأثیر ناکاملی خطی در جهت [001] بلوری بر خواص گرمایی بلور نقره
The aim of this investigation was to calculate the thermal properties of silver crystal in the presence of linear imperfection. The simulations were performed by molecular dynamics simulation technique in NPT as well as NVT ensemble based on quantum Sutton-Chen many body potential. The thermal properties including cohesive energy, melting temperature, isobaric heat capacity and thermal expansi...
[ 3 ] - بررسی خواص مکانیکی و گرمایی فلز کبالت با روش شبیه‌سازی دینامیک مولکولی
The thermal and mechanical properties of pure cobalt were studied by using the molecular dynamics (MD) simulation technique, in the temperature range from 200 K up to melting point. The Cleri-Rosato many-body potential was used as interatomic potential. This MD simulation was employed at the constant pressure, constant temperature (NPT) ensemble. The temperature and pressure of the system were ...
[ 4 ] - تاثیر آهنگ سرد کردن بر انجماد آلیاژ Ag-X%Au با روش شبیه‌سازی دینامیک مولکولی
This research aims to study the solidification processes of Ag-X%Au alloy by molecular dynamics simulation technique at the NPT ensemble. The quantum Sutton-Chen many-body interatomic potential is used to calculate the energy and forces experienced by the particles. The coupled differential equations of motion of the particles are solved using Velocity Verlet algorithm. The solidification tempe...
[ 5 ] - Wettability of boron monolayer using molecular dynamics simulation method
Over the past years, two-dimensional materials such as graphene, phosphorene, silicene, and boron-nitride have attracted the attention of many researchers. After the successful synthesis of graphene, due to its many new applications, researches began to produce nanosheets from other elements, and among these elements, boron was one of the options. In the periodic table of elements, boron is ahe...
[ 6 ] - Separation-Based Adsorption of H2 from Binary Mixtures inside Single, Double, Triple Walled Boron-Nitride Nanotubes: A Grand- Canonical Monte-Carlo Study
This study investigates the separation based on adsorption of the binary gas mixture of hydrogen withbiogas (gases: CO2, CH4, O2, N2) and inert gases (gases: He, Ne, and Ar) using single-walled ((7,7), (15,15),(29,29), (44,44), (58,58) and (73,73) SWBNNTs), double-walled ((11,11)@(15,15), (7,7)@(22,22) DWBNNTs)and triple walled ((8,8)@(11,11)@(15,15) and (7,7)@(15,15)@(22,22) ...
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