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This thesis is in cooperation with H. Modarres who comes from Nanomanufacturing Research Group of University of Cambridge and the goal of this thesis is to provide a better understanding of nanomaterial manufacture process by playing a series of molecular dynamics (MD) simulations. H. Modarres et al. [1] successfully synthesized the sodium titanate nanorods (Na_2 Ti_3 O_7) wrapped by reduced graphene oxide sheets (rGO) and then achieved TiO_2 nanorods with the rGO wrapping around it in the experiment which are used as the anode material of the lithium ion batteries. The scrolls own the interior cavities providing an ideal ion-transfer channel for the lithium ion transport. However, the formation mechanism of such scrolls is still unknown while MD simulation can provide a good way to study the nanoscale formation process. Therefore, nanoscale modelling of the wrapping process of graphene by titanium dioxide nanorods is studied in this thesis. In the first part of the simulation, Material Studio (MS) is used to simulate Na_2 Ti_3 O_7 nanorods with graphene sheets system and since no one hasn’t been use MS to model Na_2 Ti_3 O_7 nanorods so the force field validation for Na_2 Ti_3 O_7 nanorods is reviewed. After that, the TiO_2 nanorods with graphene sheets system is mainly investigated by LAMMPS. Specifically, chapter 6 elaborates on the wrapping process of graphene sheets with different crystal structure of TiO_2 nanorods, chapter 7 investigates the influence of different lengths of TiO_2 nanorods on the wrapping process with nanorods having an anatase structure, chapter 8 explains the wrapping process of multilayer graphene sheets with anatase nanorods and the bending stiffness of multilayer graphene sheets is characterised. Chapter 9 focuses on the study of wrapping process of defective graphene sheets with anatase nanorods. Finally, the competition of the interaction energy between the nanorods and the graphene sheets is found to play a significant role in the wrapping process. Adjusting the parameters of the nanorods like length or radius can have an effect on the wrapping process. For defective graphene sheets, the wrapping process is not only controlled by the interaction energy but also affected by the physical obstacles.