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Molecular simulations for adsorption of light hydrocarbons in microporous materials regarding to experimental thermodesorption studies

2016/21/N/ST5/00868

Keywords

Descriptors

  • ST5_6: Materiały porowate
  • ST6_12: Obliczenia naukowe, narzędzia modelowania i symulacji
  • ST5_19: Metody badań właściwości materiałów

Panel

ST5 – Materials: materials synthesis, structure-properties relations, advanced and functional materials with designed properties, (macro)molecular architecture, material engineering

Host institution

Uniwersytet Jagielloński, Wydział Chemii

Voivodeship: małopolskie

Other projects carried out by the institution »

Principal investigator (from the host institution)

Andrzej Sławek

Number of co-investigators in the project: 3

Call

PRELUDIUM 11 – announced on 2016-03-15

Amount awarded
99 800 PLN
Project start date
2017-03-14
Project end date
2019-03-13
Project duration
24 months (the same as in the proposal)
Project status
Project settled

Project description

Download the project description in a pdf file

Note — project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.

Equipment purchased [PL]

  1. Dysk zewnętrzny. Cost: 379 PLN
  2. Monitor.
  3. Regulator przepływu gazu. Cost: 5 000 PLN
  4. Serwer do symulacji molekularnych. Cost: 24 000 PLN
  5. Suszarka laboratoryjna. Cost: 5 000 PLN
  6. Zasilacz awaryjny UPS. Cost: 349 PLN

Information in the final report

Publication in academic press/journals (4)

  1. Gate-Opening Mechanism of Hydrophilic-Hydrophobic Metal-Organic Frameworks: Molecular Simulations and Quasi-Equilibrated Desorption

    Authors:
    Andrzej Sławek, José Manuel Vicent-Luna, Bartosz Marszałek, Barbara Gil, Russel E. Morris, Wacław Makowski, Sofía Calero
    Academic press:
    Chemistry of Materials (year: 2018, volume: 30, pages: 5116-5127), Publisher: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.chemmater.8b01603 – link to the publication

  2. Ordering of n‑Alkanes Adsorbed in the Micropores of AlPO4‑5: A Combined Molecular Simulations and Quasi-Equilibrated Thermodesorption Study

    Authors:
    Andrzej Sławek, Jose Manuel Vicent-Luna, Bartosz Marszałek, Wacław Makowski, Sofia Calero
    Academic press:
    Journal of Physical Chemistry C (year: 2017, volume: 121, pages: 25292-25302), Publisher: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcc.7b08927 – link to the publication

  3. Quasi-Equilibrated Thermodesorption Combined with Molecular Simulation for Adsorption and Separation of Hexane Isomers in Zeolites MFI and MEL

    Authors:
    Andrzej Sławek, Jose Manuel Vicent-Luna, Bartosz Marszałek, Wacław Makowski, Sofia Calero
    Academic press:
    Journal of Physical Chemistry C (year: 2017, volume: 121, pages: 19226-19238), Publisher: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcc.7b05347 – link to the publication

  4. Adsorption of Cyclohexane in Pure Silica Zeolites: High Throughput Computational Screening Validated by Experimental Data

    Authors:
    Andrzej Sławek, Karolina Grzybowska, José Manuel Vicent-Luna, Wacław Makowski, Sofía Calero
    Academic press:
    ChemPhysChem (year: 2018, volume: 19, pages: 3364-3371), Publisher: Wiley
    Status:
    Published
    DOI:
    10.1002/cphc.201800968 – link to the publication

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Graphic design and implementation: Jakub Piotrowski