Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

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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:

molecular simulations Monte Carlo porosity adsorption microporous materials thermodesorption

Descriptors:

  • ST5_6: Porous materials, ceramics, glasses
  • ST6_12: Scientific computing, simulation and modelling tools
  • ST5_19:

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

woj. 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 (Y-m-d): 2017-03-14

Project end date (Y-m-d): 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 (379 PLN)
  2. Monitor.
  3. Regulator przepływu gazu (5 000 PLN)
  4. Serwer do symulacji molekularnych (24 000 PLN)
  5. Suszarka laboratoryjna (5 000 PLN)
  6. Zasilacz awaryjny UPS (349 PLN)

Information in the final report

  • Publication in academic press/journals (5)
  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 (rok: 2018, tom: 30, strony: 5116-5127), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.chemmater.8b01603 - link to the publication
  2. Adsorption of Alkanes in Zeolites LTA and FAU: Quasi-Equilibrated Thermodesorption Supported by Molecular Simulations
    Authors:
    Andrzej Sławek, José Manuel Vicent-Luna, Karolina Grzybowska, Susana Valencia, Fernando Rey, Wacław Makowski, Sofía Calero
    Academic press:
    Journal of Physical Chemistry C (rok: 2019, ), Wydawca: American Chemical Society
    Status:
    Submitted
    DOI:
    brak - link to the publication
  3. 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 (rok: 2018, tom: 19, strony: 3364-3371), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/cphc.201800968 - link to the publication
  4. 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 (rok: 2017, tom: 121, strony: 19226-19238), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcc.7b05347 - link to the publication
  5. 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 (rok: 2017, tom: 121, strony: 25292-25302), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcc.7b08927 - link to the publication

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