Prediction of the Molecular Diffusion Coefficient of Hydrogen Sulfide in Water Using Molecular Dynamics Simulation

Document Type : Research Paper

Authors

1 Department of Chemical Engineering, Technical colleges, University of Tehran, Iran

2 Department of Chemical and Petroleum Engineering, Technical college, University of Razi, Iran

Abstract

Hydrogen sulfide is a highly toxic and dangerous substance, and its adsorption in water is of great importance due to the formation of acidic solutions in the presence of water. To determine the mass transfer mechanism and also to model the adsorption processes, the determination and prediction of the molecular diffusion coefficient is one of the important parameters. In this study, molecular dynamics simulation was used to predict the molecular diffusion coefficient of hydrogen sulfide in water in the temperature range of 288-368 K. First, the molecular diffusion coefficient of hydrogen sulfide in water was predicted using the COMPASS, Dreiding, Universal, CVFF and PCFF force fields and compared with the experimental results. The COMPASS and Dreiding force fields with simulation times of 100 and 500 ps had 7.96 and 1.5 percent errors with the experimental results, respectively. also, the average error obtained at temperatures of 293, 298, 303 and 308 K for the COMPASS and Dreiding force fields was 29.5 and 20.48 percent, respectively. finally, the Arrhenius behavior of the molecular diffusion coefficient was investigated. the error of the Arrhenius equation obtained from the simulation with the Wilk-Chang equation was 56.4 percent.

Keywords

Main Subjects

References

[1]. Pudi, A., Rezaei, M., Signorini, V., Andersson, M. P., Baschetti, M. G., & Mansouri, S. S. (2022). Hydrogen sulfide capture and removal technologies: A comprehensive review of recent developments and emerging trends. Separation and Purification Technology, 298, 121448. doi.org/10.1016/j.seppur.2022.121448.##
[2]. Beauchamp, R. O., Bus, J. S., Popp, J. A., Boreiko, C. J., Andjelkovich, D. A., & Leber, P. (1984). A critical review of the literature on hydrogen sulfide toxicity. CRC Critical Reviews in Toxicology, 13(1), 25-97, doi: 10.3109/10408448409029321. ##
[3]. Reiffenstein, R. J., Hulbert, W. C., & Roth, S. H. (1992). Toxicology of hydrogen sulfide. Annual Review of Pharmacology and Toxicology, 32, 109-134. doi.org/10.1016/j.seppur.2022.121448. ##
[4]. Tamimi, A., Rinker, E. B., & Sandall, O. C. (1994). Diffusion coefficients for hydrogen sulfide, carbon dioxide, and nitrous oxide in water over the temperature range 293-368 K. Journal of Chemical and Engineering data, 39(2), 330-332. doi.org/10.1021/je00014a031. ##
[5]. Zhao, X., Luo, T., & Jin, H. (2021). A predictive model for self-, Maxwell-Stefan, and Fick diffusion coefficients of binary supercritical water mixtures. Journal of Molecular Liquids, 324, 114735. doi.org/10.1016/j.molliq.2020.114735. ##
[6]. Sun, W., Chen, X., Wu, L., Hu, Y., & Zhang, W. (2023). Analysis of the distribution and influencing factors of diffusion coefficient model parameters based on molecular dynamics simulations. ACS Omega, 8(25), 22536-22544. doi.org/10.1021/acsomega.3c00754. ##
[7]. Moradi, H., Azizpour, H., Bahmanyar, H., Mohammadi, M., & Akbari, M. (2020). Prediction of methane diffusion coefficient in water using molecular dynamics simulation. Heliyon, 6(11). ##
[8]. Moradi, H., Azizpour, H., Bahmanyar, H., & Mohammadi, M. (2020). Molecular dynamics simulation of H2S adsorption behavior on the surface of activated carbon. Inorganic Chemistry Communications, 118, 108048. doi.org/10.1016/j.inoche.2020.108048. ##
[9]. Moradi, H., Azizpour, H., Bahmanyar, H., Mohammadi, M., & Akbari, M. (2020). Prediction of methane diffusion coefficient in water using molecular dynamics simulation. Heliyon, 6(11). ##
[10]. Moradi, H., Azizpour, H., Bahmanyar, H., Rezamandi, N., & Zahedi, P. (2021). Effect of Si/Al ratio in the faujasite structure on adsorption of methane and nitrogen: a molecular dynamics study. Chemical Engineering & Technology, 44(7), 1221-1226. ##
[11]. Moradi, H., Azizpour, H., & Mohammadi, M. (2023). Study of adsorption of propane and propylene on CHA zeolite in different Si/Al ratios using molecular dynamics simulation. Powder Technology, 419, 118329. doi.org/10.1016/j.powtec.2023.118329. ##
[12]. Moradi, H., Azizpour, H., Saroghi, H. H., Esmaeili, A., & Rezamandi, N. (2023). Prediction of water adsorption isotherm on 13X zeolite in different temperatures and investigating the effect of non-framework cations using dynamic simulation. Applied Surface Science Advances, 18, 100522. doi.org/10.1016/j.apsadv.2023.100522. ##
[13]. Moradi, H., Rezamandi, N., Azizpour, H., Bahmanyar, H., Keynejad, K., & Nasrollahi, Z. (2022). Enhancement of supercritical carbon dioxide solubility models using molecular simulation data. Korean Journal of Chemical Engineering, 39(3), 717-723. ##
[14]. Moradi, H., Azizpour, H., Khadiv-Parsi, P., & Ghorbani Nia, R. (2023). Supercritical Methanol and Ethanol Solubility Estimation by Using Molecular Dynamics Simulation. Chemical Engineering & Technology, 46(10), 2167-2174. ##
[15]. Azizpour, H., Moradi, M., AsHab, M., & Moradi, H. (2025). Prediction of supercritical carbon dioxide solubility parameter using molecular dynamics simulation and developed models. Journal of Molecular Liquids, 128492. doi.org/10.1016/j.molliq.2025.128492. ##
[16]. Emamian, M., Azizpour, H., Moradi, H., Keynejad, K., Bahmanyar, H., & Nasrollahi, Z. (2022). Performance of molecular dynamics simulation for predicting of solvation free energy of neutral solutes in methanol. Chemical Product and Process Modeling, 17(5), 489-497. ##
[17]. Moradi, H., Azizpour, H., Keynejad, K., Ghorbani Nia, R., & Esmaeili, A. (2023). Prediction of water‐methanol mixture properties by molecular dynamics simulation. Chemical Engineering & Technology, 46(9), 1950-1956. doi.org/10.1002/ceat.202200629. ##
[18]. Moradi, H., & Azizpour, H. (2024). Prediction of density, solubility parameter and diffusion coefficient of acetic acid in n-butyl acetate using molecular dynamics simulation. Computational methods in engineering sciences, 2(2), 31-45. ##
[19]. Moradi, H., Bahmanyar, H., & Azizpour, H. (2024). Molecular simulation of liquid-liquid extraction of acetic acid and acetone from water in the presence of nanoparticles based on prediction of solubility parameters. Heliyon, 10(19). ##
[20]. Moradi, H., Bahmanyar, H., & Azizpour, H. (2024). Investigation of solvent extraction of acetic acid and acetone from water in the presence of SiO2 nanoparticles using molecular dynamics simulation. Journal of Molecular Graphics and Modelling, 133, 108871. ##
[21]. Artola, P. A., & Rousseau, B. (2013). Thermal diffusion in simple liquid mixtures: what have we learnt from molecular dynamics simulations?. Molecular Physics, 111(22-23), 3394-3403, doi: 10.1080/00268976.2013.837534. ##
[22]. Haimour, N., & Sandall, O. C. (1984). Molecular diffusivity of hydrogen sulfide in water. Journal of Chemical and Engineering Data, 29(1), 20-22. doi.org/10.1021/je00035a009. ##
[23]. Tavares de Silva, A., & Danckwerts, P. V. I. (1968). The effects of diffusivity in the liquid on rates of gas absorption. In Chem Eng Symp Ser (Vol. 28, pp. 48-63). ##
[24]. Arnold, J. H. (1930). Studies in diffusion. II. A kinetic theory of diffusion in liquid systems. Journal of the American Chemical Society, 52(10), 3937-3955. doi.org/10.1021/ja01373a025. ##
[25]. Marry, V., Turq, P., Cartailler, T., & Levesque, D. (2002). Microscopic simulation of structure and dynamics of water and counterions in a monohydrated montmorillonite. The Journal of Chemical Physics, 117(7), 3454-3463. doi.org/10.1063/1.1493186. ##
[26]. Zeebe, R. E. (2011). On the molecular diffusion coefficients of dissolved CO2, HCO3-, and CO32- and their dependence on isotopic mass. Geochimica et Cosmochimica Acta, 75(9), 2483-2498. doi.org/10.1016/j.gca.2011.02.010. ##
[27]. Zhao, X., & Jin, H. (2020). Correlation for self-diffusion coefficients of H2, CH4, CO, O2 and CO2 in supercritical water from molecular dynamics simulation. Applied Thermal Engineering, 171, 114941. doi.org/10.1016/j.applthermaleng.2020.114941. ##
[28]. Moradi, M., Azizpour, H., & Mohammarehnezhad-Rabieh, M. (2023). Determination of diffusion coefficient of C2H6 and CO2 in hydrocarbon solvents by molecular dynamics simulation. Journal of Molecular Liquids, 370, 121015. doi.org/10.1016/j.molliq.2022.121015. ##
[29]. Martins, L. F., Parreira, M. C. B., Ramalho, J. P. P., Morgado, P., & Filipe, E. J. (2015). Prediction of diffusion coefficients of chlorophenols in water by computer simulation. Fluid Phase Equilibria, 396, 9-19. doi.org/10.1016/j.fluid.2015.03.026. ##
Journal of Petroleum Research
Volume 35, 1404-5 - Serial Number 144
January and February 2025
Pages 148-158

Files

Share

How to cite

Statistics