A New Approach to Model Adsorption in Heterogeneous Phase System with Monte Carlo Method

摘要

A new approach to model adsorption in heterogeneous phase system has been proposed. Three truncated carbon nano tubes and argon are selected as sorbets and sorbent respectively and located into a canonical ensemble which is a cubic box. The length of carbon nano tubes was firstly built by using Hamada index and then the size of cubic box is determined and latticed. The new manner of distributing constant number of fluid particles into cubic box at initial state for an inhomogeneous phase system is randomly distributing particles into the spatial space without touching solid phase. The new approach is not only saving a lot of computational time but also new algorithms are generated so that trajectories of fluid particles can be traced in detail in pursuit of Monte Carlo simulation. Based on a number of fluid particles appears in specific domains, adsorption and desorption can be dynamically defined. In above approach, the interaction energy was calculated by Lennard-Jones 12-6 potential equation, rejection or acceptance of each fluid particle trial was assessed by Boltzmann factor according to Metropolis method.