Prediction of Solubility of Sulfur in Hydrogen Sulfide Based on Molecular Dynamics Simulation

Qibin Li; Chao Liu; Zhi Zhang

doi:10.14233/ajchem.2014.15843

Issue

Vol. 26 No. 4 (2014): Vol 26 Issue 4

Issue Published : February 15, 2014

This work is licensed under a Creative Commons Attribution 4.0 International License.

Prediction of Solubility of Sulfur in Hydrogen Sulfide Based on Molecular Dynamics Simulation

https://doi.org/10.14233/ajchem.2014.15843

Qibin Li

Key Laboratory of Low-Grade Energy Utilization Technologies & Systems, Ministry of Education, College of Power Engineering, Chongqing University, Chongqing 400030, P.R. China

Chao Liu

Key Laboratory of Low-Grade Energy Utilization Technologies & Systems, Ministry of Education, College of Power Engineering, Chongqing University, Chongqing 400030, P.R. China

Zhi Zhang

State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500, P.R. China

Corresponding Author(s) : Chao Liu

liuchao@cqu.edu.cn; paladinkinglee@hotmail.com

Asian Journal of Chemistry, Vol. 26 No. 4 (2014): Vol 26 Issue 4
Article Published : February 14, 2014

Abstract

A novel approach is presented to calculate the solubility of sulfur in hydrogen sulfide by molecular dynamics simulation. The dissolved sulfur in hydrogen sulfide is judged by the help of model of solvation shell. The tendency of simulation result matches well with the experimental data. The simulation shows that there are more element sulfur around neighbor and less sulfur locating on the solvation shell of hydrogen sulfide leads to a low solubility. An improved potential model and larger simulation system is necessary to extend this method to predict solubility of sulfur in natural gas system.

Keywords

Solubility Sulfur Hydrogen sulfide Solvation shell Molecular dynamics simulation

Li, Q., Liu, C., & Zhang, Z. (2014). Prediction of Solubility of Sulfur in Hydrogen Sulfide Based on Molecular Dynamics Simulation. Asian Journal of Chemistry, 26(4), 1041–1043. https://doi.org/10.14233/ajchem.2014.15843

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References

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H. Kikuchi, S. Kuwajima and M. Fukuda, J. Chem. Phys., 115, 6258 (2001); doi:10.1063/1.1398590.
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M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids, Clarendon Press, Oxford, p. 21 (1989).
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References

J.H. Hu, S.L. He, J.Z. Zhao, Y.M. Li and Y. Deng, Petrol. Sci. Technol., 29, 499 (2011); doi:10.1080/10916461003663008.

J. Roof, SPE J., 11, 272 (1971).

S.C. Swift, F.S. Manning and R.E. Thompson, SPE J., 16, 57 (1976).

E. Brunner and W. Woll, SPE J., 20, 377 (1980).

M.X. Gu, Q. Li, S.Y. Zhou, W.D. Chen and T.M. Guo, Fluid Phase Equilib., 82, 173 (1993); doi:10.1016/0378-3812(93)87141-M.

C.Y. Sun and G.J. Chen, Fluid Phase Equilib., 214, 187 (2003); doi:10.1016/S0378-3812(03)00351-0.

J. Chrastil, J. Phys. Chem., 86, 3016 (1982); doi:10.1021/j100212a041.

J.J. Carroll, Solubility of Sulfur in Sour Gas Mixtures, Proceedings of the 1st Annual Gas Processing Symposium (2009).

K. Karan, R.A. Heidemann and L.A. Behie, Ind. Eng. Chem. Res., 37, 1679 (1998); doi:10.1021/ie970650k.

P. Cezac, J.P. Serin, J. Mercadier and G. Mouton, Chem. Eng. J., 133, 283 (2007); doi:10.1016/j.cej.2007.02.014.

P. Cezac, J.P. Serin, J.M. Reneaume, J. Mercadier and G. Mouton, J. Supercrit. Fluids, 44, 115 (2008); doi:10.1016/j.supflu.2007.11.005.

T. Kuznetsova and B. Kvamme, Energy Convers. Manage., 43, 2601 (2002); doi:10.1016/S0196-8904(01)00195-9.

R. Lopez-Rendon and J. Alejandre, J. Mex. Chem. Soc., 52, 88 (2008).

S. Pandiyan, D. Brown, S. Neyertz and N.F.A. van der Vegt, Macromolecules, 43, 2605 (2010); doi:10.1021/ma902507d.

F. Faure, B. Rousseau, V. Lachet and P. Ungerer, Fluid Phase Equilib., 261, 168 (2007); doi:10.1016/j.fluid.2007.07.032.

H. Kikuchi, S. Kuwajima and M. Fukuda, J. Chem. Phys., 115, 6258 (2001); doi:10.1063/1.1398590.

S.K. Nath, J. Phys. Chem. B, 107, 9498 (2003); doi:10.1021/jp034140h.

P. Ballone and R.O. Jones, J. Chem. Phys., 119, 8704 (2003); doi:10.1063/1.1611475.

M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids, Clarendon Press, Oxford, p. 21 (1989).

W.C. Swope, H.C. Andersen, P.H. Berens and K.R. Wilson, J. Chem. Phys., 76, 637 (1982); doi:10.1063/1.442716.

J. Fidler and P.M. Rodger, J. Phys. Chem. B, 103, 7695 (1999); doi:10.1021/jp9907903.

Issue

Vol. 26 No. 4 (2014): Vol 26 Issue 4

Prediction of Solubility of Sulfur in Hydrogen Sulfide Based on Molecular Dynamics Simulation

Corresponding Author(s) : Chao Liu

Abstract

Keywords

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