Introduction to Materials Studio Software for the Atomistic-Scale Simulations

We survey the atomistic simulations using Materials Studio (MS) software, which integrates many modules for molecular dynamics (MD) simulation. These modules are first used to construct the initial random coordinates of polymer models, while other modules can then perform desired MD simulations. Subsequently, such models are used by different modules like Blends, Conformers, and Forcite to estimate properties of interest such as interaction energy of contacting particles/molecules, surface energy, density, and solubility parameters. Different approaches are utilized to sample a fair physical distribution by employing the Metropolis or configurational bias technique. It is accomplished using the Sorption module of MS (i.e., helpful to estimate the thermodynamic characteristics of small molecules present in the matrix) and Amorphous Cell (i.e., used to construct simulation cells with periodic boundary conditions). Next, several other modules are used to perform simulations like annealing and associated techniques to optimize a function. Different modules such as Polymorph Predictor and Powder Solve are used to estimate the structure of crystal from molecular structure and X-ray diffraction, respectively; in addition, Adsorption Locator is implemented to obtain preferential sites for adsorption. In this article, we have focused on the reports that primarily performed the atomistic simulations.