ABSTRACT
This chapter presents the applications of MATLAB in the calculation of nanosystems, which mostly contain carbon nanotubes (CNTs). It includes molecular dynamics simulation and analytical studies of nano-oscillators. The chapter introduces the application of MATLAB in the study of the behavior of water molecules surrounding the CNT. It first evaluates molecular dynamics simulation and then obtains the radial distribution function (RDF) for water molecules around CNT. Then, the number of water molecules gathering around the CNT is obtained using MATLAB. Using the output of molecular dynamics simulation of some programs written in MATLAB, the chapter helps to calculate the gyration radius of polymers and diffusion coefficients of gases. Energy minimization was performed to find the thermal stable morphology and achieve a conformation with minimum potential energy for all molecules. The chapter illustrates the dynamic wrapping behavior of the polymer chains by tracking the intermolecular interaction energy between the single-walled CNT and polymers within the simulation time of wrapping process.
