The migration behaviors of benzene molecules in sodium-Y zeolite have been studied by using grand canonical Monte Carlo (GCMC) simulations. The results show that there exist two separate active adsorption sites between the benzene molecules and the NaY zeolite. Moreover, the analysis of sorbate mass cloud predicts that at high loadings the benzenes near these two adsorption sites have different migration behaviors, the benzene molecules near C site are essentially localized, but the benzene molecules near W site distribute in a relatively large area at room temperature.
A new dynamic density functional method(Mesodynamics) has been used to simulate microphase separation kinetics of the aqueous solution of the triblock polymer surfactant (Ethylene Oxide)x (Propylene Oxide)y(Ethylene Oxide)x. The polymers are represented by relatively short strings of spheres which are the basic element in the simulation. This is a new 3-dimensional computer simulations of morphology formation in specific polymer solutions. Comparing to other equilbrium simulation methods, mesodynamics method gives the time evolutionary course of the microphase separation kinetics which can enhance the people’s comprehension of the mechanism of many industrial and biological processes.There are several factors contributing to the morphology formation including the temperature, the polymer concertration, the length ratio of the three blocks and etc. In this paper, we discuss these factors in detail and the dynamic evolution of the Pluronic water mixtures.
