Computational models are very important in understanding the nature of interactions in chemical systems from which important geometry parameters for various organic compounds can be extracted. This study explores computationally the geometry parameters of selected volatile organic compounds from the co-pyrolysis of Croton megalocarpus biodiesel blend using the Density functional theory (DFT) in conjunction with B3LYP correlation function at 6 - 31 G basis set. Gaussian ‘16 computational and Chemissian version 4.43 computational codes were used to generate electron density maps, band gap energies and frontier molecular orbitals. Frontier orbitals are central in estimating the reactive nature of a given molecular compound. The results indicated that the thermal degradation of selected molecular products from the co-pyrolysis of Croton megalocarpus biodiesel blends proceeds via high energy barriers between 400 and -1250 kJ/mol. Fundamentally the highest occupied and the lowest occupied molecular orbitals (MOs) are critical in determining the reactivity of a molecule. Moreover, the HOMO-LUMO band gap energies of 4-(2,4-dimethylcyclohexyl)-2-butanone,
3,4-dimethyl-3-cyclohexene-1-carbaldehyde, 5-(3-phenylpropanoyl)dihydro-2(3H)-furanone, and
isopropenyl-4-methyl-1,2-cyclohexanediol were 0.674 eV, 3.918 eV, 3.393 eV, and 1.588 eV, respectively.
Cite this paper
Mosonik, B. C. , Ngari, S. M. and Kibet, J. K. (2019). Molecular Modelling of Selected Combustion By-Products from the Thermal Degradation of Croton megalocarpus Biodiesel. Open Access Library Journal, 6, e5840. doi: http://dx.doi.org/10.4236/oalib.1105840.
Ojirika, E.C., Joel, O.F. and Ugbebor, N.J. (2019) Evaluation of Quality of Automotive Gas Oil Produced by Artisanal Petroleum Refineries in Rivers State, Niger Delta. SPE Nigeria Annual International Conference and Exhibition, Society of Petroleum Engineers. https://doi.org/10.2118/198794-MS
Cheruiyot, N.K., Hou, W.C., Wang, L.C. and Chen, C.Y. (2019) The Impact of Low to High Waste Cooking Oil-Based Biodiesel Blends on Toxic Organic Pollutant Emissions from Heavy-Duty Diesel Engines. Chemosphere, 235, 726-733. https://doi.org/10.1016/j.chemosphere.2019.06.233
Altarawneh, M. and Dlugogorski, B.Z. (2015) Formation of Dibenzofuran, Dibenzo-p-Dioxin and Their Hydroxylated De-rivatives from Catechol. Physical Chemistry Chemical Physics, 17, 1822-1830. https://doi.org/10.1039/C4CP04168B
Mumtaz, M.W., Adnan, A., Mahmood, Z., Mukhtar, H., Malik, M.F., Qureshi, F.A. and Raza, A. (2012) Biodiesel from Waste Cooking Oil: Optimization of Production and Monitoring of Exhaust Emission Levels from Its Combustion in a Diesel Engine. International Journal of Green Energy, 9, 685-701. https://doi.org/10.1080/15435075.2011.625583
Cordeiro, R.S., Vaz, I.C., Magalhaes, S. and Barbosa, F.A. (2017) Effects of Nutritional Conditions on Lipid Production by Cyanobacteria. Anais da Academia Brasileira de Ciências, 89, 2021-2031. https://doi.org/10.1590/0001-3765201720150707
Chendynski, L.T., Mantovani, A.C.G., Savada, F.Y., Messias, G.B., Santana, V.T., Salviato, A. and Borsato, D. (2019) Analysis of the Formation of Radicals in Biodiesel in Contact with Copper and Metallic Alloys via Electronic Paramagnetic Resonance (EPR). Fuel, 242, 316-322. https://doi.org/10.1016/j.fuel.2019.01.058
Assaf, N.W., Altarawneh, M., Oluwoye, I., Radny, M., Lomnicki, S.M. and Dlugogorski, B.Z. (2016) Formation of Environmentally Persistent Free Radicals on α-Al2O3. Environmental Science and Technology, 50, 11094-11102. https://doi.org/10.1021/acs.est.6b02601
Frisch, M., Trucks, G., Schlegel, H., Scuseria, G., Robb, M., Cheeseman, J., Scalmani, G., Barone, V., Petersson, G. and Nakatsuji, H. (2016) Gaussian 16. Revision A, 3.
Hanulikova, B. (2016) Effect of Backbone Conformation and Its Defects on Electronic Properties and Assessment of the Stabi-lizing Role of π-π Interactions in Aryl Substituted Polysilylenes Studied by DFT on Deca[methyl(phenyl)silylene]s. Chemistry Central Journal, 10, 28. https://doi.org/10.1186/s13065-016-0173-0
Pizzino, G., Irrera, N., Cucinotta, M., Pallio, G., Mannino, F., Arcoraci, V. and Bitto, A. (2017) Oxidative Stress: Harms and Benefits for Human Health. Oxidative Medicine and Cellular Longevity, 2017, Article ID 8416763. https://doi.org/10.1155/2017/8416763
Mosallanejad, S., Dlugogorski, B.Z., Kennedy, E.M., Stockenhuber, M., Lom-nicki, S.M., Assaf, N.W. and Altarawneh, M. (2016) Formation of PCDD/Fs in Oxi-dation of 2-Chlorophenol on Neat Silica Surface. Environmental Science and Tech-nology, 50, 1412-1418. https://doi.org/10.1021/acs.est.5b04287
Osorio, E., Vasquez, A., Florez, E., Mondragon, F., Donald, K.J. and Tiznado, W. (2013) Theoretical Design of Stable Small Aluminium-Magnesium Binary Clusters. Physical Chemistry Chemical Physics, 16, 2222-2229. https://doi.org/10.1039/C2CP42015E