کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5417230 1506927 2009 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular dynamics simulation of nucleation of KBr clusters confined within armchair single-walled carbon nanotubes
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Molecular dynamics simulation of nucleation of KBr clusters confined within armchair single-walled carbon nanotubes
چکیده انگلیسی

We carry out molecular dynamics (MD) simulation studies on the phase transition and nucleation of (KBr)N clusters confined within armchair single-walled carbon nanotubes ((R,R)-SWNTs) with Born-Mayer-Huggins' potential functions for the ion-ion interactions and simple Lennard-Jones potentials for the ion-carbon interactions. A novel crystallite of KBr cluster inside (R,R)-SWNT is observed during slow cooling or quenching runs. Some important thermodynamic and dynamic parameters are estimated. The effect of (R,R)-SWNT on nucleation and phase transition of KBr clusters is analyzed and discussed.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 896, Issues 1–3, 28 February 2009, Pages 6-11
نویسندگان
, , , ,