I notice that the framwork as adsorbent are created from cif file because they are all crystal. If I want to use noncrystalline polymer as a framework, how can I creat such input file for polymer in raspa?
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Input files and parameters / amorphous polymer can be used as adsorbent
February 17, 2022, 07:32:50 AM #2
Simulation algorithms and theory / can I simulate the adsorption isothermal of NaCl solution in MOF
February 15, 2022, 10:42:34 AM
Anyone can tell me how can I simulate the adsorption isothermal of NaCl solution in MOF? It is common to simulate gas or gas mixture adsorption in MOF with raspa. Supposing that NaCl solution is contacted with MOF, how to simulate solution's adsorption in MOF? I think this is equal to a mixture (H2O and Nacl) adsorption but how to calculate the chemical potential of each?
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