Helical deep hole drilling is a process frequently used in industrial applications to produce bores with a large length to diameter ratio. For better cooling and lubrication, the deep drilling oil is fed directly into the bore hole via two internal cooling channels. Due to the inaccessibility of the cutting area, experimental investigations that provide information on the actual machining and cooling behavior are difficult to carry out. In this paper, the distribution of the deep drilling oil is investigated both experimentally and simulatively and the results are evaluated. For the Computational Fluid Dynamics (CFD) simulation, two different turbulence models, i.e. the RANS k-ω-SST and hybrid SAS-SST model, are used and compared. Thereby, the actual used deep drilling oil is modelled instead of using fluid dynamic parameters of water, as is often the case. With the hybrid SAS-SST model, the flow could be analyzed much better than with the RANS k-ω-SST model and thus the processes that take place during helical deep drilling could be  simulated with realistic details. Both the experimental and the simulative results show that the deep drilling oil movement is almost exclusively generated by the tool rotation. At the tool’s cutting edges and in the flute, the flow velocity drops to zero for the most part, so that no efficient cooling and lubrication could take place there. In addition, cavitation bubbles form and implode, concluding in the assumption that the process heat is not adequately dissipated and the removal of chips is adversely affected, which in turn can affect the service life of the tool and the bore quality. The carried out investigations show that the application of CFD simulation is an important research instrument in machining technology and that there is still great potential in the area of tool and process optimization.

First principles simulation studies using the density functional theory have been performed on (9, 0) Zigzag Singlewalled Carbon Nanotube (SWCNT) to investigate its electronic, optical and thermodynamic properties using CASTEP (Cambridge Sequential Total Energy Package) and DFTB (Density Functional based Tight Binding) modules of the Material Studio Software version 7.0. Various functionals and sub-functionals available in the CASTEP Module (using Pulay Density Mixing treatment of electrons) and various eigen-solvers and smearing schemes available in the DFTB module (using smart algorithm) have been tried out to chalk out the electronic structure. The analytically deduced values of the band gap obtained were compared with the experimentally determined value reported in the literature. By comparison, combination of Anderson smearing scheme and standard diaogonalizer produced best results in DFTB module while in the CASTEP module, GGA (General Gradient approximation) functional with RPBE (Revised-perdew-Burke-Ernzerh) as Sub-functional was found to be the most consistent. These optimized parameters were then used to determine various electronic, optical and thermodynamic properties of (9, 0) Singlewalled Nanotube. (9, 0) Singlewalled Nanotube, which is extensively being used for sensing NH₃, CH₄ & NO₂, has been picked up in particular as it is reported to exhibit a finite energy band gap in contrast to its expected metallic nature. The study is of utmost significance as it not only probes and validates the simulation route for predicting suitable properties of nanomaterials but also throws light on the comparative efficacy of the different approximation and rationalization quantum mechanical techniques used in simulation studies.