Mathematical Analysis in Characterization of Carbon Nanotubes (CNTs) as possible Mosquito Repellents
DOI:
https://doi.org/10.54820/entrenova-2022-0004Ključne riječi:
CNT, electrolysis, graphite, molten salts, topological indices, PythonSažetak
Mosquitoes are a great threat to human health to date and are a subject of interdisciplinary research involving scientists from many areas. Recently much attention has been put to novel approaches to mosquito repellent products that involve the use of novel materials, such as carbon nanomaterials, where it is essential to determine their properties. This research discusses the full molecular characterization of carbon nanotubes (CNTs) produced by electrolysis in molten salts. Each CNT has its mathematical representation due to its hexagonal lattice structure. Multi-wall carbon nanotubes (MWCNTs) are considered. The focus is on determining their structural parameters: innermost and outermost diameters, chiral indices m and n, number of walls, and unit cell parameters. Corresponding frequency parts of Raman spectra of four experimentally produced CNTs are elaborated, and Python programming and Mathematica are employed for the most accurate (m,n) assignment. Determining the chirality of these samples enables the calculation of other structural properties, which are performed now, including their graph representation. The latter enables the evaluation of different distance-based topological indices (Wiener, Balaban, Sum-Balaban, Harary index, etc.) to predict some index-related properties of the molecules.
Reference
Andonovic, B., Ademi, A., Grozdanov, A., Paunović, P., Aleksandar T. Dimitrov. (2015), “Enhanced model for determining the number of graphene layers and their distribution from X-ray diffraction data”, Beilstein J. Nanotechnol, Vol.6, pp. 2113-2122.
Andonovic, B., Andova, V., Atanasova, Pacemska, T., Paunovic, P., Andonovic, V., Djordjevic, J., Dimitrov, A. (2020), “Distance based topological indices on multi-wall carbon nanotubes samples obtained by electrolysis in molten salts”, BJAMI, Vol.3 No.1, pp. 7-12.
Andova, V., Knor, M., Škrekovski, R. (2016), “Distances on nanotubical structures”, Journa of Mathematical Chemistry, Vol.54, pp. 1575-1584.
Balaban, A.T. (1982), “Highly discriminating distance based numerical descriptor”, Chemical Physics Letter, Vol.89, pp. 399-404.
Balaban, A.T. (1983), “Topological indices based on topological distances in molecular graphs”, Pure and Applied Chemistry, Vol.55, pp. 199-206.
Balaban, A.T. (2002), A comparison between various topological indices, particularly between the index J and Wiener index W in: D. H. Rouvray, R. B. King (Eds.), Topology in Chemistry Discrete Mathematics of Molecules, Horwood, Chichester, 89-112.
Benoit, J. M., Buisson, J. P., Chauvet, O., Godon, C., Lefrant, S. (2002), “Low-frequency Raman studies of multi-walled carbon nanotubes: Experiments and theory”, Physical Review B, Vol.66 No.7, pp. 073417.
Devillers, J., Balaban, A.T. (1999), “Topological Indices and Related Descriptors in QSAR and QSPR”, Gordon & Breach, Amsterdam.
Dresselhaus, G., Dresselhaus, R. Saito, A. Jorio. (2005), “Raman spectroscopy of carbon nanotubes”, Physics Reports, Vol. 409, pp. 47–99.
Grassy, G., Calas, B., Yasri, A., Lahana, R., Woo, J., Iyer, S., Kaczorek, M., Floc’h, R., Buelow, R. (1998), “Computer-assisted rational design of immunosuppressive compounds”, Nature Biotechnology, Vol.16, pp. 748-752.
Ivanciuc, O., Balaban, T.S., Balaban, A.T. (1993), “Design of topological indices, part 4, reciprocal distance matrix, related local vertex invariants and topological indices”, Journal of Mathematical Chemistry, Vol.12, p. 309-318.
Khadikar, P.V., Supuran,C.T., Thakur, A.,Thakur, M. (2004), “QSAR study on benzene- sulphonamide carbonic anhydrase inhibitors: topological approach using Balaban index”, Bioorganic and Medicinal Chemistry, Vol.12, pp. 789-793.
Kharissova, O.V., Kharisov, B.I. (2014), “Variations of interlayer spacing in carbon nanotubes”, RSC Advances, Vol.4, pp. 30807-30815.
Natsuki, T., G.J.H. Melvin & Q.-Q. Ni. (2013), “Vibrational Frequencies and Raman Radial Breathing Modes of Multi-Walled Carbon Nanotubes Based on Continuum Mechanics”, Journal of Materials Science Research, Vol.2 No.4.
Plavšić, D., Nikolić, S., Trinajstić, N., Mihalić, Z. (1993), “On the Harary Index for the Characterization of Chemical Graphs”, Journal of Mathematical Chemistry, Vol.12, pp. 235-250.
Popov, V., Lambin, P. (2006), “Radius and chirality dependence of the radial breathing mode and the G-band phonon modes of single-walled carbon nanotubes”, Physical Review B, Vol.73, pp. 085407.
Qin, L., Zhao, X., Hirahara, K., Miyamoto, Y., Ando, Y., Iijima, S. (2000), “The smallest carbon nanotube”, Nature, Vol. 408, p. 50.
Schwandt, C., Dimitrov, A.T., Fray, D.J. (2012), “High-yield synthesis of multi-walled carbon nanotubes from graphite by molten salt electrolysis”, Carbon, Vol.50, pp.1311–1315.
Telg, H., Duque, J. G., Staiger, M., Tu, X., Hennrich, F., Kappes, M. M., Zheng, M., Maultzsch, J., Thomsen, C., Doorn, S. K. (2012), “Chiral index dependence of the G+ and G- Raman modes in semiconducting carbon nanotubes”, ACS Nano, Vol.6, pp. 904-911.
Wiener, H. (1947), “Structural determination of paraffin boiling points”, Journal of Amerian Chemical society, Vol.1, pp. 17-20.
Zhao, X., Ando, Y., Qin L.-C., Kataura, HManiwa,, Y. and Saito, R. (2002), “Radial breathing modes of multi-walled carbon nanotubes”, Chemical Physics Letters, Vol. 361, pp.169–174.
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