**3. Results**

376 Molecular Dynamics – Theoretical Developments and Applications in Nanotechnology and Energy

longer tunnel. C++ is used as a tool to carry out the molecular dynamics simulation, to perform the complicated calculations and to store the required results in the specified text files. A total of five C++ programs have been written and the flow chart is shown in figure 4. Details

Fig. 3. Hollandite model projected slightly off the c-axis to give a clearer view of the 3 dimensional structure. When TiA4+ is replaced by Cr3+, the preferable location for the Na1A+ ions is shown by the arrow, a similar situation is found for TiB4+, TiA4+ & TiD4+ as shown by

Fig. 4. Flow chart showing the five program codes written to perform the MD simulation, to

carry out the complicated calculations and to generate the data required in text files.

of the calculations can be found in reference (Khoo, 2003).

Na1B+, Na1C+ and Na1D+.
