Scientific Journal Problems of Emergency Situations - D. Tregubov, L. Trefilova, E. Slepuzhnikov, D. Sokolov, F. Trehubova. Correlation of properties in hydrocarbons homologous series. С. 96-118.

Correlations between combustible substances properties in the homologous series of n-alkanes and n-alcohols with a length of nС=1–20 were studied in order to determine ways to increase the methods convergence for assessing fire hazard parameters. The cluster length was added to the substance modulating parameters set. It should be noted that substances properties are often predicted using a molecule coarse-grained model, which has discreteness, does not describe short molecules, and requires an individual approach. It is shown that there are substance "arithmetic" parameters that directly depend on the certain atoms number. Among them, "length" better reflects isomeric, conformal, cluster differences, which are associated with parameters anomalies of hydrocarbons. A vaporization heat linear description from nС separately for n-alkanes and n-alcohols gives R=0,999. Exponential approximation of the n-alkanes boiling point tbp and flash point tfp by nС change fractions has R=0,999. It is shown that there is a correlation between tfp and tbp, but with a systematic difference, which indicates that the cluster composition is not completely similar at these temperatures; between tfp and tmp there is a smaller correlation, but its presence indicates clusters partial similarity. A universal formula for predicting hydrocarbons vaporization heats of 10 homologous series has been created, which has R=0,996. The description change hydrocarbons pulsations of in tmp was carried out on the cluster schemes alternation basis in homologous series, as well as taking into account their length and molar mass, which gives R=0,9997. According to similar principles, a formula for the hydrocarbons solubility in the water has been developed, which has the satisfactory accuracy. The study showed that the cluster length is a determining factor by which substance properties are modulated.

References

Rowley, J. R. (2010). Flammability Limits, Flash Points, and Their Consanguinity: Critical Analysis, Experimental Exploration, and Prediction. A dissertation for the degree of Doctor of Philosophy. Provo: Brigham Young University. Available at: http://hdl.lib.byu.edu/1877/etd3661
Pozhezhovybukhonebezpechnistʹ rechovyn i materialiv. Nomenklatura pokaznykiv i metody yikhnʹoho vyznachennya. (2020). DSTU 8829:2019 from 01.01.2020. Kyyiv: DP «UkrNDNTS» Available at: https://zakon.isu.net.ua/sites/default/files/normdocs/dstu_8828_2019.pdf
Search for Species Data by Chemical Name. NIST Chemistry WebBook. U.S. Department of Commerce. doi: 10.18434/T4D303
Quickly find chemical information from authoritative sources. Pubchem. U.S. National Library of Medicine. Available at: https://pubchem.ncbi.nlm.nih.gov/
Kahwaji, S., White, M. (2021). Organic Phase Change Materials for Thermal Energy Storage: Influence of Molecular Structure on Properties. Molecules, 26, 6635. doi: 10.3390/molecules26216635
Doroshenko, I. Yu. (2017). Spectroscopic study of cluster structure of n-hexanol trapped in an argon matrix. Low Temperature Physics, 3(6), 919–926. doi:1063/1.4985983
Millet, D. B. et al. (2015). Sources and sinks of atmospheric formic acid. Atmos. Chem. Phys, 15, 6283–6304. doi: 10.5194/acp-15-6283-2015
Boot, M., Tian, M., Hensen, E., Mani, S. (2017). Impact of fuel molecular structure on autoignition behavior: design rules for future high performance gasolines. Progress in Energy and Combustion Science, 60, 1–25. doi: 10.1016/j.pecs.2016.12.001
Tarakhno, O. V., Trehubov, D. H., Zhernoklʹov, K. V., Kovrehin, V. V. (2020). Osnovni polozhennya protsesu horinnya. Kharkiv: NUTSZ Ukrayiny. Available at: http://repositsc.nuczu.edu.ua/handle/123456789/11382
Tregubov, , Sharshanov, A., Sokolov, D., Trehubova, F. (2022). Forecasting the smallest super molecular formations for alkanes of normal and isomeric structure. Problems of Emergency Situations, 35, 63–75. doi: 10.52363/2524-0226-2022-35-5
Tregubov, D. G. (2022). Combustion concentration characteristics on the peroxide theory basis. Fire Safety, 41, 110–118. doi: 10.32447/20786662.41.2022.13
Trehubov, D. H., Trefilova, L. M. (2023). Neliniynistʹ zminy parametriv pozhezhnoyi nebezpeky u homolohichnomu ryadu n-alkaniv. III International Scientific and Theoretical Conference «Technologies and strategies for the implementation of scientific achievements». Stockholm, Kingdom of Sweden. doi: 10.36074/scientia-28.04.2023
Weiss, C. K., Toca-Herrera, J. L. (2018). Colloid Chemistry. Bingen: University of Applied Sciences. doi:3390/gels4030064
Wan, M., Song, J., Yang, Y., Gao, L., Fanga, W. (2021). Development of coarse-grained force field for alcohols: an eﬃcient meta-multilinear interpolation parameterization algorithm. Physical Chemistry Chemical Physics, 23, 1956–1966. doi: 10.1039/d0cp05503d
Yaxin, A., Karteek, K. B., Sanket, A. D. (2018). Development of New Transferable Coarse-Grained Models of Hydrocarbons. J. Phys. Chem., 122, 28, 7143–7153. doi: 10.1021/acs.jpcb.8b03822
Dai, L., Chakraborty, S., Wu, G., Ye, J, La, Y., Ramanarayan, H. (2022). Molecular simulation of linear octacosane via a CG10 coarse grain scheme. Physical Chemistry Chemical Physics, 24(9), 5351–5359. doi:10.1039/D1CP05143A
Song, J., Wan, M., Yang, Y., Gao, L., Fang, W. (2021). Development of accurate coarse-grained force fields for weakly polar groups by an indirect parameterization strategy. Physical Chemistry Chemical Physics, 23(11), 6763–6774. doi: 10.1039/D1CP00032B
Conway, O., An, Y., Bejagam, K. K., Deshmukh, S. A. (2020). Development of transferable coarse-grained models of amino acids. Mol. Syst. Des. Eng., 5, 675. doi: 10.1039/C9ME00173E
Pervaje, A. K., Walker, Ch. C., Santiso, E. E. (2019). Molecular simulation of polymers with a SAFT-γ Mie approach. Molecular Simulation, 45(14–15), 1223–1241. doi: 10.1080/08927022.2019.1645331
Tregubov, D., Tarakhno, O., Deineka, V., Trehubova, F. (2022). Oscillation and Stepwise of Hydrocarbon Melting Temperatures as a Marker of their Cluster Structure. Solid State Phenomena, 334, 124–130. doi: 10.4028/p-3751s3