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Issue
Korean Journal of Chemical Engineering,
Vol.36, No.10, 1637-1647, 2019
Modeling of the solubility of H2S in [bmim][PF6] by molecular dynamics simulation, GA-ANFIS and empirical approaches
Dashti A, Zargari F, Harami HR, Mohammadi AH, Nikfarjam Z
Predicting the solubility of acid gases in ionic liquids (ILs), has lately appeared as advantageous for natural gas purifying, which is equipped by powerful models considering technical and economic aspects. Important issue in the assessment of ILs for potential utilization in gas sweetening process is estimating the H2S solubility at various temperatures and pressures Experimental measurements are costly and take considerable time and effort. As a result, proposing methods for predicting the behavior of this system over a wide range of conditions is vital. In this regard, molecular dynamics simulation (MD) technique as well as artificial intelligence knowledge of hybrid genetic algorithmadaptive neuro fuzzy inference system (GA-ANFIS) and an empirical polynomial regression (PR) model were employed to estimate the solubility of H2S in [bmim][PF6] IL. Pressure and temperature are considered as the independent input variables and H2S solubility as the dependent output variable. The results of this study reveal that the simple fourthorder PR model and GA-ANFIS have the highest accuracy. As a result of the simplicity and accuracy of PR model, it can be used without any prior knowledge about MD and artificial intelligence (AI). According to the accuracy and precision of model proved by the obtained result, the solubility of H2S in ILs has been estimated. The results show that the PR method is more trustworthy than other models.
Keywords: H2S; Ionic Liquid; GA-ANFIS; Regression; Molecular Simulation
[References]
  1. Ai N, Chen J, Fei WY, J. Chem. Eng. Data, 50(2), 492, 2005
  2. Dashti A, Harami HR, Rezakazemi M, Int. J. Hydrog. Energy, 43(13), 6614, 2018
  3. Rezakazemi M, Dashti A, Asghari M, Shirazian S, Int. J. Hydrog. Energy, 42(22), 15211, 2017
  4. Dashti A, Asghari M, ChemBioEng Rev., 2, 54, 2015
  5. Anthony JL, Maginn EJ, Brennecke JF, ACS Symposium Series (2002).
  6. Bates ED, Mayton RD, Ntai I, Davis JH, J. Am. Chem. Soc., 124(6), 926, 2002
  7. Welton T, Chem. Rev., 99(8), 2071, 1999
  8. Brennecke JF, Maginn EJ, AIChE J., 47(11), 2384, 2001
  9. Yang Q, Dionysiou DD, J. Photochem. Photobiol. A-Chem., 165, 229, 2004
  10. Seddon K, Kinet. Catal., 37, 693, 1995
  11. Lagrost C, Carrie D, Vaultier M, Hapiot P, J. Phys. Chem. A, 107(5), 745, 2003
  12. Shariati A, Peters CJ, J. Supercrit. Fluids, 34(2), 171, 2005
  13. Shariati A, Gutkowski K, Peters CJ, AIChE J., 51(5), 1532, 2005
  14. Zhao H, Xia SQ, Ma PS, J. Chem. Technol. Biotechnol., 80(10), 1089, 2005
  15. Jalili AH, Rahmati-Rostami M, Ghotbi C, Hosseini-Jenab M, Ahmadi AN, Chem. Eng. Data, 54, 1844, 2009
  16. Shokouhi M, Adibi M, Jalili AH, osseini-Jenab M, Mehdizadeh A, J. Chem. Eng. Data, 55, 1663, 2009
  17. Jalili AH, Mehdizadeh A, Shokouhi M, Ahmadi AN, Hosseini-Jenab M, Fateminassab F, J. Chem. Thermodyn., 42(10), 1298, 2010
  18. Shariati A, Ashrafmansouri SS, Osbuei MH, Hooshdaran B, Korean J. Chem. Eng., 30(1), 187, 2013
  19. Ji XY, Adidharma H, Fluid Phase Equilib., 293(2), 141, 2010
  20. Eslamimanesh A, Gharagheizi F, Mohammadi AH, Richon D, Chem. Eng. Sci., 66(13), 3039, 2011
  21. Torrecilla JS, Palomar J, Garcia J, Rojo E, Rodriguez F, Chemometrics Intell. Lab. Syst., 93, 149, 2008
  22. Arce PF, Robles PA, Graber TA, Aznar M, Fluid Phase Equilib., 295(1), 9, 2010
  23. Kamps APS, Tuma D, Xia JZ, Maurer G, J. Chem. Eng. Data, 48(3), 746, 2003
  24. Shukla SK, Khokarale SG, Bui TQ, Mikkola JP, Front. Mater., 6, 2019
  25. Ghazani SHHN, Baghban A, Mohammadi AH, Habibzadeh S, J. Supercrit. Fluids, 133, 455, 2018
  26. Mesbah M, Shahsavari S, Soroush E, Rahaei N, Rezakazemi M, J CO2 Util., 25, 99, 2018
  27. Peng DY, Robinson DB, Ind. Eng. Chem. Res., 15, 59, 1976
  28. Soave G, Chem. Eng. Sci., 27, 1197, 1972
  29. Vega LF, Vilaseca O, Llovell F, Andreu JS, Fluid Phase Equilib., 294(1-2), 15, 2010
  30. Renon H, Prausnitz JM, AIChE J., 14, 135, 1968
  31. Wilson GM, J. Am. Chem. Soc., 86, 127, 1964
  32. Abrams DS, Prausnitz JM, AIChE J., 21, 116, 1975
  33. Aa F, Gmehling J, Rasmussen P, A Group-Contribution Method, AmsterdamB Elsevier, Amsterdam (1977).
  34. Gross J, Sadowski G, Ind. Eng. Chem. Res., 40(4), 1244, 2001
  35. Karakatsani EK, Economou IG, J. Phys. Chem. B, 110(18), 9252, 2006
  36. Ashrafmansouri SS, Raeissi S, J. Supercrit. Fluids, 63, 81, 2012
  37. Safamirzaei M, Modarress H, Thermochim. Acta, 545, 125, 2012
  38. Safamirzaei M, Modarress H, Fluid Phase Equilib., 332, 165, 2012
  39. Maginn EJ, Accounts Chem. Res., 40, 1200, 2007
  40. Maginn EJ, J. Phys. Condens. Matter, 21, 373101, 2009
  41. Huttenhuis PJG, Agrawal N, Hogendoorn J, Versteeg G, J. Petrol. Sci. Eng., 55, 122, 2007
  42. Hanke CG, Johansson A, Harper JB, Lynden-Bell RM, Chem. Phys. Lett., 374(1-2), 85, 2003
  43. Shah JK, Brennecke JF, Maginn EJ, Green Chem., 4, 112, 2002
  44. Morrow TI, Maginn EJ, J. Phys. Chem. B, 106(49), 12807, 2002
  45. Shah JK, Maginn EJ, Fluid Phase Equilib., 222, 195, 2004
  46. Widom B, J. Chem. Phys., 39, 2808, 1963
  47. Pomelli CS, Chiappe C, Vidis A, Laurenczy G, Dyson PJ, J. Phys. Chem. B, 111(45), 13014, 2007
  48. Jalili AH, Safavi M, Ghotbi C, Mehdizadeh A, Hosseini-Jenab M, Taghikhani V, J. Phys. Chem. B, 116(9), 2758, 2012
  49. Jou FY, Mather AE, Int. J. Thermophys., 28, 490, 2007
  50. Anthony JL, Anderson JL, Maginn EJ, Brennecke JF, J. Phys. Chem. B, 109(13), 6366, 2005
  51. Cadena C, Anthony JL, Shah JK, Morrow TI, Brennecke JF, Maginn EJ, J. Am. Chem. Soc., 126(16), 5300, 2004
  52. Jacquemin J, Husson P, Majer V, Gomes MFC, Fluid Phase Equilib., 240(1), 87, 2006
  53. Ahmadi MA, Haghbakhsh R, Soleimani R, Bajestani MB, J. Supercrit. Fluids, 92, 60, 2014
  54. Shafiei A, Ahmadi MA, Zaheri SH, Baghban A, Amirfakhrian A, Soleimani R, J. Supercrit. Fluids, 95, 525, 2014
  55. Ahmadi MA, Pouladi B, Javvi Y, Alfkhani S, Soleimani R, J. Supercrit. Fluids, 97, 81, 2015
  56. Baghban A, Ahmadi MA, Shahraki BH, J. Supercrit. Fluids, 98, 50, 2015
  57. Xia L, Wang J, Liu S, Li Z, Pan H, Processes, 7, 258, 2019
  58. Muldoon MJ, Aki SNVK, Anderson JL, Dixon JK, Brennecke JF, J. Phys. Chem. B, 111(30), 9001, 2007
  59. Liang J, Zhang R, Zhao Q, Dong J, Wang B, Li J, Comput. Theor. Chem., 980, 1, 2012
  60. Sarmiento-Perez RA, Rodriguez-Albelo LM, Gomez A, Autie-Perez M, Lewis DW, Ruiz-Salvador AR, Microporous Mesoporous Mater., 163, 186, 2012
  61. Velioglu S, Ahunbay MG, Tantekin-Ersolmaz SB, J. Membr. Sci., 417, 217, 2012
  62. Liu C, Dang Y, Zhou Y, Liu J, Sun Y, Su W, Zhou L, Adsorpt., 18, 321, 2012
  63. Li M, Huang X, Kang Z, J. Appl. Phys., 118, 084303, 2015
  64. Lei Z, Jiang J, Zhu GL, Cui P, Ling Q, Zhao ZG, Energy Fuels, 30(2), 1287, 2016
  65. Becke AD, J. Chem. Phys., 98, 5648, 1993
  66. Lee C, Yang W, Parr RG, Phys. Rev. B, 37, 785, 1988
  67. Derecskei B, Derecskei-Kovacs A, Mol. Simulat., 34, 1167, 2008
  68. Jang JSR, IEEE. T. Syst. Man. CY., 23, 665, 1993
  69. Mohammadi T, Esmaeelifar A, Desalination, 166(1-3), 329, 2004
  70. Chen X, Wang N, Chem. Eng. J., 150(2-3), 527, 2009
  71. Davis L, Handbook of genetic algorithms, Van Nostrand Reinhold, New York (1991).
  72. Singh KP, Gupta S, Kumar A, Shukla SP, Sci. Total Environ., 426, 244, 2012
  73. Cecen A, Calculation, utilization, and inference of spatial statistics in practical spatio-temporal data, Georgia Institute of Technology (2017).
  74. Agrawal A, Deshpande PD, Cecen A, Basavarsu GP, Choudhary AN, Kalidindi SR, Integr. Mater. Manuf. Innov., 3, 8, 2014
  75. Shokrollahi A, Tatar A, Safari H, J. Taiwan Inst. Chem. E, 55, 17, 2015
  76. Darvish H, Nouri-Taleghani M, Shokrollahi A, Tatar A, J. Afr. Earth. Sci., 111, 409, 2015
  77. Jang JSR, Sun CT, Mizutani E, IEEE Trans Automat Contr., 42, 1482, 1997
  78. Rezakazemi M, Ghafarinazari A, Shirazian S, Khoshsima A, Polym. Eng. Sci., 53(6), 1272, 2013
  79. Yingjie L, Baoshu W, J. Sys. Eng. Electron., 16, 583, 2005
  80. Dashti A, Raji M, Azarafza A, Baghban A, Mohammadi AH, Asghari M, J. Env. Manage., 224, 58, 2015
  81. Dashti A, Raji M, Razmi A, Rezaei N, Zendehboudi S, Asghari M, Chem. Eng. Res. Des., 144, 405, 2019
  82. Raji M, Dashti A, Amani P, Mohammadi AH, J. Mol. Liq., 283, 804, 2019
  83. Dashti A, Harami HR, Rezakazemi M, Shirazian S, J. Mol. Liq., 271, 661, 2018
  84. Rezakazemi M, Azarafza A, Dashti A, Shirazian S, Int. J. Hydrog. Energy, 43(36), 17283, 2018
[Cited By]
  1. Yousefi M, Azizi S, Peyghambarzadeh SM, Azizi Z, Korean Journal of Chemical Engineering, 38(4), 852, 2021
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