A robust framework for generating adsorption isotherms to screen materials for carbon capture

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{
  "id": "1814", 
  "updated": "2023-06-26T16:42:18.182976+00:00", 
  "metadata": {
    "version": 3, 
    "contributors": [
      {
        "givennames": "Elias", 
        "affiliations": [
          "Laboratory of Molecular Simulation, Institut des Sciences et Ing\u00e9nierie Chimiques, \u00c9cole Polytechnique F\u00e9d\u00e9rale\nde Lausanne (EPFL), Rue de l'Industrie 17, CH-1951 Sion, Valais, Switzerland"
        ], 
        "email": "elias.moubarak@epfl.ch", 
        "familyname": "Moubarak"
      }, 
      {
        "givennames": "Seyed Mohamad", 
        "affiliations": [
          "Laboratory of Molecular Simulation, Institut des Sciences et Ing\u00e9nierie Chimiques, \u00c9cole Polytechnique F\u00e9d\u00e9rale\nde Lausanne (EPFL), Rue de l'Industrie 17, CH-1951 Sion, Valais, Switzerland", 
          "Department of Mathematics and Computer Science, Freie Universit\u00e4t Berlin, Arnimallee 6, 14195 Berlin, Germany"
        ], 
        "familyname": "Moosavi"
      }, 
      {
        "givennames": "Charithea", 
        "affiliations": [
          "The Research Centre for Carbon Solutions (RCCS), School of Engineering and Physical Sciences, Heriot-Watt University, EH14 4AS Edinburgh, United Kingdom"
        ], 
        "familyname": "Charalambous"
      }, 
      {
        "givennames": "Susana", 
        "affiliations": [
          "The Research Centre for Carbon Solutions (RCCS), School of Engineering and Physical Sciences, Heriot-Watt University, EH14 4AS Edinburgh, United Kingdom"
        ], 
        "familyname": "Garcia"
      }, 
      {
        "givennames": "Berend", 
        "affiliations": [
          "Laboratory of Molecular Simulation, Institut des Sciences et Ing\u00e9nierie Chimiques, \u00c9cole Polytechnique F\u00e9d\u00e9rale\nde Lausanne (EPFL), Rue de l'Industrie 17, CH-1951 Sion, Valais, Switzerland"
        ], 
        "email": "berend.smit@epfl.ch", 
        "familyname": "Smit"
      }
    ], 
    "title": "A robust framework for generating adsorption isotherms to screen materials for carbon capture", 
    "_oai": {
      "id": "oai:materialscloud.org:1814"
    }, 
    "keywords": [
      "Metal-Organic Frameworks (MOFs)", 
      "Ideal Adsorbed Solution Theory (IAST)", 
      "Dual Site Langmuir (DSL)", 
      "Temperature Swing Adsorption (TSA)"
    ], 
    "publication_date": "Jun 26, 2023, 18:42:18", 
    "_files": [
      {
        "key": "Data.zip", 
        "description": "Data.zip contains all the data published in this work", 
        "checksum": "md5:27dd784a1c57062b271d88ed8c09cf87", 
        "size": 4513959
      }, 
      {
        "key": "README.txt", 
        "description": "README.txt helps navigate the Data.zip folder", 
        "checksum": "md5:0cf89d86905255e9faa976bc477319b8", 
        "size": 2543
      }
    ], 
    "references": [
      {
        "doi": "10.1021/acs.iecr.3c01358", 
        "citation": "E. Moubarak, S.M. Moosavi, C. Charalambous, S. Garcia, and B. Smit, Industrial & Engineering Chemistry Research (2023).", 
        "url": "https://doi.org/10.1021/acs.iecr.3c01358", 
        "type": "Journal reference"
      }
    ], 
    "description": "In this paper, we present a workflow that is designed to work without manual intervention to efficiently predict, by using molecular simulations, the thermodynamic data that is needed to design a carbon capture process. We developed a procedure that does not rely on fitting of the adsorption isotherms. From molecular simulations, we can obtain accurate data for both, the pure component isotherms as well as the mixture isotherms. This allowed us to make a detailed comparison of the different methods to predict the mixture isotherms. All approaches rely on an accurate description of the pure component isotherms and a model to predict the mixture isotherms. As we are interested in low CO\u2082 concentrations, it is essential that these models correctly predict the low pressure limit, i.e., give a correct description of the Henry regime. Among the equations that describe this limit correctly, the dual-site Langmuir (DSL) model is often used for the pure components and the extended DSL (EDSL) for the mixtures. An alternative approach, which avoids describing the pure component isotherms with a model, is to numerically integrate the pure component isotherms in the context of IAST.  In this work we compare these two methods. In addition, we show that the way these data are fitted for DSL can significantly impact the ranking of materials, in particular for capture processes with low concentration of CO\u2082 in the feed stream.", 
    "status": "published", 
    "license": "Creative Commons Attribution 4.0 International", 
    "conceptrecid": "1388", 
    "is_last": true, 
    "mcid": "2023.101", 
    "edited_by": 576, 
    "id": "1814", 
    "owner": 649, 
    "license_addendum": "", 
    "doi": "10.24435/materialscloud:h8-aq"
  }, 
  "revision": 2, 
  "created": "2023-06-26T13:43:05.607865+00:00"
}