User-friendly graphical user interface software for ideal adsorbed solution theory calculations

Sangwon Lee; Jay H. Lee; Jihan Kim

Korean Journal of Chemical Engineering, Vol.35, No.1, 214-221, January, 2018

DOI10.1007/s11814-017-0269-9 Export Citation

User-friendly graphical user interface software for ideal adsorbed solution theory calculations

Sangwon Lee, Jay H. Lee^†, and Jihan Kim^†

Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, 291 Daehak-ro Yuseong-gu, Daejeon 34141, Korea

E-mail:,

User-friendly graphic user interface software named IAST++, which was developed, can fit the adsorption data to various isotherm models and use the ideal adsorbed solution theory (IAST) to obtain mixture isotherm data. In the Modeler module of the IAST++, automatic model suggestion functionality exists, and users can readily visualize the fitting data via the built-in visualization module. In the IAST module of the IAST++, users can import an arbitrary number of pure isotherm data and have the option of selecting desired system variables (e.g., system pressure and gas composition or total uptake and adsorbed phase composition) to obtain the mixture isotherm data. The results of the IAST calculations are shown in both raw data form and visualization module, making IAST++ attractive software for both experimental and computational researchers.

Keywords:IAST;GUI;Adsorption Isotherms;Software;Parameter Estimation

[References]

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[1] Kitagawa S, Kitaura R, Noro S, Angew. Chem.-Int. Edit., 43, 2334 (2004)

[2] Czaja AU, Trukhan N, Muller U, Jhung S, Seo YK, Kim J, Vimont A, Dautri M, Serre C, Ferey G, Mita Y, Chem. Soc. Rev., 38, 1284 (2009)

[3] Talu O, Chemie Ing. Tech., 83, 67 (2011)

[4] Sircar S, Ind. Eng. Chem. Res., 45(16), 5435 (2006)

[5] Sircar S, Ind. Eng. Chem. Res., 46(10), 2917 (2007)

[6] Broom DP, Thomas KM, MRS Bull., 38, 412 (2013)

[7] Myers AL, Prausnitz JM, AIChE J., 11, 121 (1965)

[8] Walton KS, Sholl DS, AIChE J., 61(9), 2757 (2015)

[9] Khalili S, Khoshandam B, Jahanshahi M, Korean J. Chem. Eng., 33(10), 2943 (2016)

[10] Kim JH, Shin WS, Song DI, Choi SJ, Korean J. Chem. Eng., 23(1), 63 (2006)

[11] Swisher JA, Lin LC, Kim J, Smit B, AIChE J., 59(8), 3054 (2013)

[12] Cessford NF, Seaton NA, Duren T, Ind. Eng. Chem. Res., 51(13), 4911 (2012)

[13] Coudert FX, Mellot-Draznieks C, Fuchs AH, Boutin A, J. Am. Chem. Soc., 131(32), 11329 (2009)

[14] Murthi M, Snurr RQ, Langmuir, 20(6), 2489 (2004)

[15] Sircar S, AIChE J., 41(5), 1135 (1995)

[16] Dunne J, Myers AL, Chem. Eng. Sci., 49(17), 2941 (1994)

[17] Valenzuela DP, Myers AL, Talu O, Zwiebel I, AIChE J., 34, 397 (1988)

[18] Talu O, Zwiebel I, AIChE J., 32, 1263 (1986)

[19] Costa E, Sotelo JL, Calleja G, Marron C, AIChE J., 27, 5 (1981)

[20] Matott LS, Rabideau AJ, Environ. Model. Softw., 23, 670 (2008)

[21] Simon CM, Smit B, Haranczyk M, Comput. Phys. Commun., 200, 364 (2016)

[22] Foo KY, Hameed BH, Chem. Eng. J., 156(1), 2 (2010)

[23] Kinniburgh DG, Environ. Sci. Technol., 20, 895 (1986)

[24] O’Brien JA, Myers AL, Ind. Eng. Chem. Res., 27, 2085 (1988)

[25] Nelder JA, Mead R, Comput. J., 7, 308 (1965)

[26] Jiang JW, Sandler SI, Langmuir, 22(13), 5702 (2006)