Projects funded by the NCN


Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

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Multiscale exploration of alcohol to hydrocarbon transformation in zeolite channels: from active site modelling to continuous process simulation

2016/23/B/ST4/00088

Keywords:

molecular modelling multiscale modelling zeolite heterogeneous catalysis Monte Carlo simulations

Descriptors:

  • ST4_15: Colloid chemistry
  • ST4_12: Photochemistry
  • ST5_6: Porous materials, ceramics, glasses

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Uniwersytet Jagielloński w Krakowie, Wydział Chemii

woj. małopolskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Witold Piskorz 

Number of co-investigators in the project: 6

Call: OPUS 12 - announced on 2016-09-15

Amount awarded: 883 599 PLN

Project start date (Y-m-d): 2017-07-14

Project end date (Y-m-d): 2021-07-13

Project duration:: 48 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. Elementy sterowania do przystawki DRIFT (10 000 PLN)
  2. Komputer stacjonarny (8 000 PLN)
  3. Licencja programu do obliczeń kwantowochemicznych ciała stałego Crystal12 (5 400 PLN)
  4. Piec laboratoryjny (9 500 PLN)
  5. Licencja programu VASP (8 370 PLN)
  6. Pompa próżniowa z akcesoriami (50 000 PLN)
  7. Działo elektronowe emisji polowej FEG do posiadanego mikroskopu elektronowego (55 000 PLN)
  8. spektrometr FTIR.
  9. Oscyloskop z analizatorem wielokanałowym.
  10. Przystawka DRIFT do spektrometru FTIR (40 000 PLN)
  11. Reaktor wysokociśnieniowy (46 000 PLN)
  12. Zasilacz bezprzerwowy (15 000 PLN)
  13. Drobny sprzęt optyczny IR, jak laser He-Ne, źródło IR, elementy optyczne interferometru i t.p. (10 000 PLN)
  14. Generator arbitralny.
  15. Komputer typu laptop (6 000 PLN)
  16. Serwer kasetowy typu blade z pięcioma wieloprocesorowy mi, wielordzeniowymi modułami obliczeniowymi - rozbudowa istniejącego klastera obliczeniowego (242 PLN)

Information in the final report

  • Publication in academic press/journals (3)
  • Book publications / chapters in book publications (1)
  1. Multiscale exploration of hydrocarbons adsorption and hopping through the ZSM-5 channels - from Monte Carlo modelling to experiment
    Authors:
    Maciej Strzempek, Karolina Tarach, Kinga Góra-Marek, Fernando Rey, Miguel Palomino, Susana Valencia, Witold Piskorz*
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2021, tom: 23, strony: 2981--2990), Wydawca: the Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/d0cp05128d - link to the publication
  2. Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling
    Authors:
    Gabriela Jajko, Paweł Kozyra, Maciej Strzempek, Paulina Indyka, Marcin Zając, Stefan Witkowski, Witold Piskorz*
    Academic press:
    Molecules (rok: 2021, tom: 26, strony: 3566), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/molecules26123566 - link to the publication
  3. Toward the Mechanism of o-Xylene Isomerization in Selected Zeolites of Different Si/Al Ratio and Channel Size – Experiment Corroborated by Periodic DFT+D Simulations
    Authors:
    Gabriela Jajko, Karolina Tarach, Kinga Góra-Marek, Paweł Kozyra, Witold Piskorz*
    Academic press:
    Journal of Physical Chemistry C (rok: 2021, tom: 125, strony: 10334−10348), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcc.1c01307 - link to the publication
  1. Catalytic Properties of Selected Transition Metal Oxides—Computational Studies
    Authors:
    Witold Piskorz*, Filip Zasada
    Book:
    Transition Metals in Coordination Environments (rok: 2019, tom: 29, strony: 345-408), Wydawca: Springer Nature Switzerland AG
    Status:
    Published