Physical adsorption between mono and diatomic gases inside of Carbon nanotube with respect to potential energy
Subject Areas : Journal of Physical & Theoretical Chemistry
B. Esfandiari
1
(-)
M. Monajjemi
2
(-)
Keywords: Single walled-carbon nanotube, Physical adsorption, Monte Carlo simulation, Hydrogen, Helium,
Abstract :
In this paper we have down three theoretical study by using Monte Carlo simulation and Mm+,AMBER and OPLS force field. The calculations were carried out using Hyper Chem professional,release 7.01 package of program. first we have studied the interaction of H2 molecule and He atomwith single-walled carbon nanotube at different temperature. For doing this study we placed H2 andHe in the center and outside the nanotube, permitting them to close the nearest carbon atom fromnanotube. Then we plotted the potential energy versus distance of interaction, and at minimum pointof energy we calculated potential energy for physical adsorption process. Second we placed tow H2molecules and tow He atoms at tow ends of nanotube separately, permitting them to close each otherstep by step then we calculated Ekin,Epot and Etot for H2---H2 and He---He interaction at differenttemperature. In another activity we added 2 to 100 H2 molecules and 2 to 100 He atoms across thenanotube and after each time increased the number of H2 and He we have estimated the potentialenergy, then we plotted the potential energy versus the number of H2 molecules and He atoms so thatthe shape of potential curve will be determined.