Determining the potential of material studio software to calculate the thermal conductivity of single wall carbon nanotube

Carbon nanotubes (CNT) demonstrate excellent mechanical properties along with unique thermal and electrical properties making them a candidate for potential applications such as in biomedical diagnostics, aerospace engineering, electronics etc. In the vast domain of research carried out in the recent years on this novel material, determination of the thermal conductivity of single-walled carbon nanotubes (SWCNT) has been an area of active investigation. Various researchers have carried out work in this direction through experiments as well as simulation methodologies. Most of them have obtained values that vary by even an order of magnitude showing wide fluctuations providing the motivation for the work carried out in the presented research.;Computing the thermal conductivity of SWCNT is accomplished using a widely used commercial software package Materials Studio (MS) through the BTCL scripting available in the package's Discover module. Since MS has not been used with the methodology employed here in any other research to carry out this task, this method is the first of its kind showing the novelty of the work. Achieving proficiency in the Discover module and the BTCL scripting forms one of the main objectives in this work as lot of time and effort need to be spent to achieve a solid knowledge and background to pursue this work's major goal. It has to be kept in mind that the MS package is not open-source making the code-debugging little tricky and cumbersome during the actual simulations. It is expected that the outcome of current work will be useful for future researchers (with similar set of research objectives) indicating the viability of MS as a potential choice for their system of study. Thermal conductivity of SWCNTs has been obtained by artificially swapping the velocities of atoms (1, 5 and 10 atoms) between the first and last segments of a CNT and then finding out the slope of the temperature gradient generated along its length. The temperature profiles of the segments before and after velocity swapping has been shown along with the resulting thermal conductivities obtained using these 3 different cases. The same simulation methodology has been employed to achieve results obtained in an earlier work with the similar objective but through another code. All the results obtained indicate that MS is not an ideal choice to achieve the desired final goal because of various reasons ranging from complexity of the problem to the nature of the software package.