Molecular dy namic si mulation of Water confined in side carbon nanotube

Single – wall carb on nanotub es (SWCN Ts) have be en studied intensively because of their uniqu e chemical and physical properties. Also, during the last decade, t he structural and dynam ic propertie s of various fluids such as water inside SWCN Ts have be en widely studied [۱,۲]. So, inform ation concer ning the ch aracteristic of water in side SWC NT is of primary importance. The behavior of confined water plays an impor tant role in many relevant biolog ical and ge ological systems. Aluru et al. [۲] have shown th at the chirality of a SW CNT has a significant influence on the single-file water st ructure and dynamics. K assinos et al. [۳] have c alculated th e density o f water confined in CN Ts of differe nt sizes and chirality. In this work, we perfor med Molecular dynami c simulation to study the structura l and dynamical prope rties of water confined i nside (۲۰,۲۰) SWCNT.

کلیدواژه ها:

Carbo n Nanotube ، Molecular Dynamic Simulation ، W ater ، Confi ned.