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Vol. 27 No. 12 (2015): Vol 27 Issue 12

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Theoretical Study on Structure of Polymeric Sulfur

https://doi.org/10.14233/ajchem.2015.19240
Jian Ma
State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai, P.R. China
Jigang Zhao
State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai, P.R. China
Rongjie Wang
State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai, P.R. China; Key Laboratory for Green Processing of Chemical Engineering of Xinjiang Bingtuan, Shihezi University, Shihezi, P.R. China
Benxian Shen
State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai, P.R. China

Corresponding Author(s) : Jigang Zhao

zjg@ecust.edu.cn

Asian Journal of Chemistry, Vol. 27 No. 12 (2015): Vol 27 Issue 12

Abstract

The average molecular weight of insoluble sulfur was determined by iodometric titration. The insoluble sulfur structural unit was built by Anorphous cell and optimized based on density functional theory in materials studio software. Moreover, the density of insoluble sulfur structural unit was simulated using molecular dynamics method and the density of insoluble sulfur prepared by melting method was measured by pycnometer method. The density and XRD pattern of simulation value and experimental value was compared. The results showed that the average molecular weight of insoluble sulfur was about 2900, which meant that the number of sulfur atoms in polymeric chain was about 90. The simulation density (2.178 g/cm3) agreed well with experimental density (2.165 g/cm3) and relative error was 0.6 %. Moreover, the XRD pattern of simulation and experiment were similar in some degree, which validated the reliability of molecular structure built and optimized.

Keywords

Insoluble sulfur Molecular weight Molecular dynamics Materials studio
Ma, J., Zhao, J., Wang, R., & Shen, B. (2015). Theoretical Study on Structure of Polymeric Sulfur. Asian Journal of Chemistry, 27(12), 4583–4586. https://doi.org/10.14233/ajchem.2015.19240
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References
  1. F. Cataldo, Angew. Makromol. Chem., 249, 137 (1997); doi:10.1002/apmc.1997.052490109.
  2. B. Meyer, Adv. Inorg. Chem. Radiochem., 18, 287 (1976); doi:10.1016/S0065-2792(08)60032-1.
  3. B. Meyer, Chem. Rev., 76, 367 (1976); doi:10.1021/cr60301a003.
  4. A.G. Pinkus and L.H. Piette, J. Phys. Chem., 63, 2086 (1959); doi:10.1021/j150582a042.
  5. V.F. Kozhevnikov, J.M. Viner and P.C. Taylor, Phys. Rev. B, 64, 214109 (2001); doi:10.1103/PhysRevB.64.214109.
  6. M. Ezzine, A. Pellegatti, C. Minot, R. Jean-Marc Pellenq, J. Olivier-Fourcade and A. Boutalib, New J. Chem., 22, 1505 (1998); doi:10.1039/a805084h.
  7. C.X. Cui and M. Kertesz, J. Am. Chem. Soc., 111, 4216 (1989); doi:10.1021/ja00194a010.
  8. D.S. Warren and B.M. Gimarc, J. Phys. Chem., 97, 4031 (1993); doi:10.1021/j100118a018.
  9. Y. Olkhov and B. Jurkowski, J. Appl. Polym. Sci., 65, 499 (1997); doi:10.1002/(SICI)1097-4628(19970718)65:3<499::AID-APP9>3.0.CO;2-C.
  10. M. Springborg and R.O. Jones, Phys. Rev. Lett., 57, 1145 (1986); doi:10.1103/PhysRevLett.57.1145.
  11. M. Ezzine, A. Pellegatti, C. Minot and R.J.M. Pellenq, J. Phys. Chem. A, 102, 452 (1998); doi:10.1021/jp972298u.
  12. J.H. Pacheco-Sánchez, I.P. Zaragoza and J.M. Martínez-Magadán, Energy Fuels, 17, 1346 (2003); doi:10.1021/ef020226i.
  13. W. Ren, C. Yang and H. Shan, Energy Fuels, 26, 1070 (2012); doi:10.1021/ef201542d.
  14. M. Mohsen-Nia, H. Modarress and F.S. Mohammad-Doulabi, Fluid Phase Equilib., 239, 1 (2006); doi:10.1016/j.fluid.2005.10.018.
  15. M. Yunzhen, H. Zhang and J. Xu, J. Chem. Pharm. Res., 6, 6 (2014).
  16. F. Tuinstra, Physica, 34, 113 (1967); doi:10.1016/0031-8914(67)90060-2.
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