M olecular distribution in a binary solution wit h differen t radii o n a na noscale size

In orderto investigate the entropy effect on the mol ecular distribution in a nanotube, we have considered the distribution of a binary hard sphere s solution in this work . The inve stigation was carried out by using a sim ple model, in which the wall is considered to be a rigid-smooth surface and the spe cies inside it are two types of hard spheres w ith differen t radii.The entropy calculations have been done in two different extre medensities.In low den sities of particles, we distribute the sm aller particles at the head and the larger particles at the middle. in anot her experim ent with the same low density pa rticles, we set the sma ller particles at the middle and larger particles at the hea d. We repe at the sam e experiment with t he same arrangement of p articles with high densities. In both densities, we con sidered th at larger particles have mo re tendencies to be at the head i nstead of m iddle in order to increase the entropy. The entropy was derived from H elmholtz equation.(....)With d eriving pressure from Carnahan St arling equation of state for hard sphere parti cles(...)We compare the results of theoretical calculations and m olecular dy namic simulations together and we co ncluded th at they both verify eac h other. We als o repeated the molecular dynamic simulation calculations with below set ups: ۱- wall with L ennard-Jon es potential and particles with Lennard-Jones potential. ۲- Rigid wall and particl es with Lennard-Jones potential. In both experiments, we changed the Len nard-Jones parameters .