Data-driven design of metal-organic frameworks for wet flue gas CO2 capture
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{
"created": "2020-05-12T13:52:22.621619+00:00",
"metadata": {
"references": [
{
"citation": "Peter G. Boyd, Arunraj Chidambaram, Enrique Garc\u00eda-D\u00edez, Christopher P. Ireland, Thomas D. Daff, Richard Bounds, Andrzej G\u0142adysiak, Pascal Schouwink, Seyed Mohamad Moosavi, M. Mercedes Maroto-Valer, Jeffrey A. Reimer, Jorge A. R. Navarro, Tom K. Woo, Susana Garcia, Kyriakos C. Stylianou, Berend Smit, Nature 576, 253-256 (2019).",
"url": "https://www.nature.com/articles/s41586-019-1798-7",
"comment": "",
"doi": "10.1038/s41586-019-1798-7",
"type": "Journal reference"
}
],
"mcid": "2018.0016/v3",
"id": "62",
"is_last": true,
"title": "Data-driven design of metal-organic frameworks for wet flue gas CO2 capture",
"publication_date": "Oct 02, 2019, 00:00:00",
"edited_by": 98,
"_oai": {
"id": "oai:materialscloud.org:62"
},
"version": 3,
"description": "In this entry is a database of 324,426 hypothetical Metal-Organic Frameworks (MOFs) that were used in a study to screen potential carbon dioxide scrubbers. Using a method to assemble these materials with topological blueprints, we only selected materials that could be accurately represented with the MEPO-QEq charge generation method. By ensuring that the electrostatic potential is accurately represented in these materials, screening for CO2 adsorption properties would result very few false positives/negatives. The atom-centered charges reported in the CIF file for each MOF were derived from the MEPO-QEq method, which can be found under the '_atom_type_partial_charge' column in each CIF file.\r\n\r\nThe relevant data for each MOF is reported in accompanying .csv files. Post-combustion flue gas was simulated at a temperature of both 298K and 0.15 bar CO2, and 313K and 0.15 bar CO2. Mixture adsorption was simulated with the conditions 298K and 0.15:0.85 CO2/N2 with a total pressure of 1 bar. The data file reports working capacities, which is the difference of adsorption of CO2 between two thermodynamic state points. The adsorption state point(s) are mentioned above, and two desorption values were simulated; 0.1 bar CO2 at 363K (vacuum swing adsorption) and 0.7 bar CO2 at 413K (temperature swing adsorption). The data presented in the main manuscript correspond to vacuum swing conditions.\r\n\r\nOver 8,000 materials were selected for more refined simulations, including re-defining partial atomic charges with the REPEAT method, and more detailed simulations to obtain common chemical patterns surrounding CO2 binding sites (adsorbaphores). There is an additional .csv file with these refined calculations that accompany this entry titled 'top_MOFs_screening_data.csv'.",
"status": "published",
"license_addendum": "",
"keywords": [
"nanoporous materials",
"high throughput screening",
"gas adsorption",
"CO2 capture",
"adsorbaphore"
],
"license": "Creative Commons Attribution 4.0 International",
"owner": 93,
"contributors": [
{
"affiliations": [
"Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ing\u00e9nierie Chimiques, Valais (ISIC), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), Rue de l\u2019Industrie 17, CH-1951 Sion, Switzerland."
],
"familyname": "Boyd",
"givennames": "Peter G."
},
{
"affiliations": [
"Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ing\u00e9nierie Chimiques, Valais (ISIC), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), Rue de l\u2019Industrie 17, CH-1951 Sion, Switzerland."
],
"familyname": "Chidambaram",
"givennames": "Arunraj"
},
{
"affiliations": [
"Research Centre for Carbon Solutions (RCCS), School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh EH14 4AS, United Kingdom."
],
"familyname": "Garc\u00eda-D\u00edez",
"givennames": "Enrique"
},
{
"affiliations": [
"Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ing\u00e9nierie Chimiques, Valais (ISIC), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), Rue de l\u2019Industrie 17, CH-1951 Sion, Switzerland."
],
"familyname": "Ireland",
"givennames": "Christopher P."
},
{
"affiliations": [
"Department of Chemistry and Biomolecular Science, University of Ottawa, Ottawa, Ontario K1N 6N5, Canada",
"Current Address: Department of Engineering, Cambridge University, Cambridge, U.K."
],
"familyname": "Daff",
"givennames": "Thomas D."
},
{
"affiliations": [
"Department of Chemical and Biomolecular Engineering, University of California, Berkeley 94720, USA"
],
"familyname": "Bounds",
"givennames": "Richard"
},
{
"affiliations": [
"Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ing\u00e9nierie Chimiques, Valais (ISIC), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), Rue de l\u2019Industrie 17, CH-1951 Sion, Switzerland."
],
"familyname": "G\u0142adysiak",
"givennames": "Andrzej"
},
{
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques (ISIC), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015, Lausanne, Switzerland."
],
"familyname": "Schouwink",
"givennames": "Pascal"
},
{
"affiliations": [
"Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ing\u00e9nierie Chimiques, Valais (ISIC), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), Rue de l\u2019Industrie 17, CH-1951 Sion, Switzerland."
],
"familyname": "Moosavi",
"givennames": "Seyed Mohamad"
},
{
"affiliations": [
"Research Centre for Carbon Solutions (RCCS), School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh EH14 4AS, United Kingdom."
],
"familyname": "Maroto-Valer",
"givennames": "M. Mercedes"
},
{
"affiliations": [
"Department of Chemical and Biomolecular Engineering, University of California, Berkeley 94720, USA"
],
"familyname": "Reimer",
"givennames": "Jeffrey A."
},
{
"affiliations": [
"Departamento de Qu\u00edmica Inorg\u00e1nica, Universidad de Granada, Av. Fuentenueva S/N, 18071 Granada (Spain)"
],
"familyname": "Navarro",
"givennames": "Jorge A. R."
},
{
"affiliations": [
"Department of Chemistry and Biomolecular Science, University of Ottawa, Ottawa, Ontario K1N 6N5, Canada"
],
"familyname": "Woo",
"email": "tom.woo@uottawa.ca",
"givennames": "Tom K."
},
{
"affiliations": [
"Research Centre for Carbon Solutions (RCCS), School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh EH14 4AS, United Kingdom."
],
"familyname": "Garcia",
"email": "S.Garcia@hw.ac.uk",
"givennames": "Susana"
},
{
"affiliations": [
"Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ing\u00e9nierie Chimiques, Valais (ISIC), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), Rue de l\u2019Industrie 17, CH-1951 Sion, Switzerland."
],
"familyname": "Stylianou",
"email": "kyriakos.stylianou@epfl.ch",
"givennames": "Kyriakos C."
},
{
"affiliations": [
"Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ing\u00e9nierie Chimiques, Valais (ISIC), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), Rue de l\u2019Industrie 17, CH-1951 Sion, Switzerland."
],
"familyname": "Smit",
"email": "berend.smit@epfl.ch",
"givennames": "Berend"
}
],
"conceptrecid": "59",
"doi": "10.24435/materialscloud:2018.0016/v3",
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"description": "CIF files of all 324,426 hypothetical MOFs",
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"description": "CO2 screening data and properties for the hypothetical MOFs.",
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"key": "experimental_structures.zip",
"description": "Experimentally realized MOFs Al-PMOF and Al-PyrMOF, possessing experimentally observed CO2 positions.",
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"id": "62",
"updated": "2019-10-02T00:00:00+00:00",
"revision": 1
}