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4.3.2 Multisite Langmuir simulations Taking into account the data provided by the paper chosen, some calculations needed to be done in order to have the parameters required by gPROMS®. For the present simulations it was assumed that the adsorbent particles were spherical, implying that Ω𝑐 = 15 for the calculation of the LDF factor, being this factor constant through the entire adsorption bed. The diffusivity was assumed to vary inversely with the pressure. Since gPROMS® requires the bed density instead of the particle density, those values were obtained through equation (4.5). The values obtained for the LDF parameter are presented in Appendix 4, Table 5.9. 𝜌𝑝𝑎𝑟𝑡𝑖𝑐𝑙𝑒(𝑘𝑔𝑎𝑑𝑠𝑜𝑟𝑏𝑒𝑛𝑡) = 𝜌𝑏𝑒𝑑 (4.5) 𝑚3 (1−𝜀𝑏𝑒𝑑) 𝑎𝑑𝑠𝑜𝑟𝑏𝑒𝑛𝑡 A total of 180 points of discretization (90 points per layer) were used in the simulations concerning the Multisite Langmuir isotherm. Although the breakthrough time was not provided by the mentioned work, it was agreed to simulate the breakthrough for the considered process, since the mass balance of the column as well as the loading profiles could be observed and analysed, considering that the mentioned models provide important information on the process. The breakthrough model employed in the simulations performed in the previous section of this work is going to be used in the following simulations but with the Multisite Langmuir isotherm instead of the Langmuir-Freundlich isotherm. Pressure Swing Adsorption for Hydrogen Purification 1 0,8 0,6 0,4 0,2 0 H2 CH4 CO2 CO N2 0 1000 time (s) 2000 3000 Figure 4.14 – Breakthrough curve obtained with gPROMS® model employing the Multisite Langmuir isotherm The analysis of the breakthrough curve displayed in Figure 4.14 shows that nitrogen is the first component to break through of the adsorption column, followed by methane, carbon monoxide and then, carbon dioxide. The data from the present breakthrough curve is going to be employed later in this work, with the purpose of estimating the isotherm parameters. Modelling and Simulation 35 mass fractionPDF Image | PRESSURE SWING ADSORPTION FOR THE PURIFICATION OF HYDROGEN
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