دانشگاه آزاد اسلامی واحد علوم و تحقیقات

 آمار

تعداد نشریات50
تعداد شماره‌ها2,232
تعداد مقالات20,475
تعداد مشاهده مقاله25,230,196
تعداد دریافت فایل اصل مقاله22,862,570
Monajjemi, M., Khaleghian, M.. (1388). Investigation of Different Solvents and Temperatures Effects on (3,7) Single-Walled Carbon Nanotubes: DFT Study. , 6(4), 59-64.
M. Monajjemi; M. Khaleghian. "Investigation of Different Solvents and Temperatures Effects on (3,7) Single-Walled Carbon Nanotubes: DFT Study". , 6, 4, 1388, 59-64.
Monajjemi, M., Khaleghian, M.. (1388). 'Investigation of Different Solvents and Temperatures Effects on (3,7) Single-Walled Carbon Nanotubes: DFT Study', , 6(4), pp. 59-64.
Monajjemi, M., Khaleghian, M.. Investigation of Different Solvents and Temperatures Effects on (3,7) Single-Walled Carbon Nanotubes: DFT Study. , 1388; 6(4): 59-64.

Investigation of Different Solvents and Temperatures Effects on (3,7) Single-Walled Carbon Nanotubes: DFT Study

Journal of Physical & Theoretical Chemistry
مقاله 9، دوره 6، شماره 4، اردیبهشت 2010، صفحه 59-64  XML اصل مقاله (105.67 K)
نوع مقاله: Research Paper
نویسندگان
M. Monajjemi* ؛ M. Khaleghian*
-
چکیده
In this research, we have studied the structural propenies of water. methanol and ethanol surrounding snidewalled
carbon nanotube (SWCNT) and mixed of them either and we have investigated the solvent effects on
the relative energies and dipole moment values by ming molecular dynamics simulation. We used different
force field it, deterrnaned energy and other type of geometrical parameters, on the particular SWCNT, because
of the differences among force fields, the energy of a molecule calculated using two different force fields will
not be the same. In this study difference in force field illustrated by comparing the energy of calculated by
using force fields, MM-F, Amber and OPLS The Quantum Mechanics (QM) calculations were earned out vAth
the GAUSSIAN 98 program based on density functional theory (OFT) at B I LYP/3-210 level. In this study,
we have comparison between vacuum phase and solvent calculations that considered solvents such as water,
methanol, and ethanol and mixed of them. Therefore in this study we investigate polar solvents effects on
SWCNT mthin the Onsager self-consistent reaction field (SCRF) model at BILYP/3-21G level and the
temperature effect on the stability of SWCNT in various solvents.
کلیدواژه‌ها
Solvent effect؛ Quantum mechanics؛ Molecular Dynamics؛ OFT؛ Force field
آمار
تعداد مشاهده مقاله: 711
تعداد دریافت فایل اصل مقاله: 283


سامانه مدیریت نشریات علمی. قدرت گرفته از سیناوب