Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

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Modeling of deformable hybrid nanoporous materials for gas storage and biogas purification

2015/17/B/ST8/00099

Keywords:

porous materials adsorption modeling gas separation

Descriptors:

  • ST8_8: Mechanics of solids
  • ST8_3: Computational engineering, computer-aided modelling, design and manufacturing

Panel:

ST8 - Production and processes engineering: modelling, product design, process design and control, construction methods and engineering, power units and systems

Host institution :

Politechnika Wrocławska

woj. dolnośląskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Bogdan Kuchta 

Number of co-investigators in the project: 6

Call: OPUS 9 - announced on 2015-03-16

Amount awarded: 650 400 PLN

Project start date (Y-m-d): 2016-03-03

Project end date (Y-m-d): 2020-03-02

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. Zakup instalacji do pomiaru sorpcji gazów w warunkach przepływowych (4 838 PLN)
  2. Oprogramowanie profesjonalne (10000 szt.) (16 037 PLN)
  3. Przeplywomierz babelkowy ze statywem (1 549 PLN)
  4. Chromatograf (120 000 PLN)
  5. Komputer osobisty (stacjonarny) (3 szt.) (1 509 PLN)
  6. Pompa - 2 szt. (2 szt.) (20 000 PLN)
  7. Manometr (5 565 PLN)
  8. Linux komputer (Stacja robocza) (30 000 PLN)

Information in the final report

  • Publication in academic press/journals (15)
  1. High-throughput screening of metal – Organic frameworks for CO2 and CH4 separation in the presence of water
    Authors:
    Justyna Rogacka, Agnieszka Seremak, Azahara Luna-Triguero, Filip Formalik, Ismael Matito-Martos, Lucyna Firleja, Sofia Calero, Bogdan Kuchta
    Academic press:
    Chemical Engineering Journal (rok: 2021, tom: 403, strony: 126392), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cej.2020.126392 - link to the publication
  2. Modeling of adsorption of CO2 in the deformed pores of MIL-53(Al)
    Authors:
    Ege Dundar, Nicolas Chanut, Filip Formalik, Pascal Boulet, Philip L. Llewellyn, Bogdan Kuchta
    Academic press:
    Journal of Molecular Modeling (rok: 2017, tom: 23, strony: 101), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s00894-017-3281-4 - link to the publication
  3. Adsorption-Induced Structural Phase Transformation in Nanopores
    Authors:
    Bogdan Kuchta, Ege Dundar, Filip Formalik, Philip L. Llewellyn, and Lucyna Firlej
    Academic press:
    Angewandte Chimie Int. Ed. (rok: 2017, tom: 56, strony: 16243-16246), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/anie.201708993 - link to the publication
  4. Phonons in deformable microporous crystalline solids
    Authors:
    Bogdan Kuchta, Filip Formalik, Justyna Rogacka, Alexander V. Neimark and Lucyna Firlej
    Academic press:
    Z. Kristallogr (rok: 2019, tom: 243, strony: 513-527), Wydawca: De Gruyter
    Status:
    Published
    DOI:
    10.1515/zkri-2018-2152 - link to the publication
  5. Pore Opening and Breathing Transitions in Metal-Organic Frameworks: Coupling Adsorption and Deformation
    Authors:
    Filip Formalik, Alexander V. Neimark, Justyna Rogacka, Lucyna Firlej, Bogdan Kuchta
    Academic press:
    Journal of Colloid and Interface Science (rok: 2020, tom: 578, strony: 77-88), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.jcis.2020.05.105 - link to the publication
  6. Evolution of methane density during melting in nanopores
    Authors:
    E. Dundar, C. Wexler, L. Firlej, Ph. Llewellin & B. Kuchta
    Academic press:
    Journal of Molecular Modeling (rok: 2017, tom: 23, strony: 45298), Wydawca: Sringer
    Status:
    Published
    DOI:
    10.1007/s00894-017-3211-5 - link to the publication
  7. Methane adsorption in nanoporous carbon: the numerical estimation of optimal storage conditions
    Authors:
    L. Ortiz, B. Kuchta, L. Firlej, M.W. Roth and C. Wexler
    Academic press:
    Materials Research Express (rok: 2016, tom: 3, strony: 55011), Wydawca: IOP
    Status:
    Published
    DOI:
    10.1088/2053-1591/3/5/055011 - link to the publication
  8. Effect of low frequency phonons on structural properties of ZIFs with SOD topology
    Authors:
    Filip Formalik, Michael Fischer, Justyna Rogacka, Lucyna Firlej, Bogdan Kuchta
    Academic press:
    Microporous and Mesoporous Materials (rok: 2018, ), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.micromeso.2018.09.033 - link to the publication
  9. Heterogeneous melting of methane confined in nano-pores
    Authors:
    E. Dundar, P. Boulet, C. Wexler, L. Firlej, Ph. Llewellyn, and B. Kuchta
    Academic press:
    Journal of Chemical Physics (rok: 2016, tom: 145, strony: 144704), Wydawca: APS
    Status:
    Published
    DOI:
    10.1063/1.4964650 - link to the publication
  10. Intermediate states approach for adsorption studies in flexible metal–organic frameworks
    Authors:
    Justyna Rogacka, Filip Formalik, Azahara L. Triguero, Lucyna Firlej, Bogdan Kuchta and Sofia Calero
    Academic press:
    PCCP (rok: 2019, tom: 21, strony: 3294--3303), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1039/c8cp06817h - link to the publication
  11. Role of structural defects in the adsorption and separation of C3 hydrocarbons in Zr-fumarate-MOF (MOF-801)
    Authors:
    Paul Iacomi, Filip Formalik, João Marreiros, Jin Shang, Justyna Rogacka, Alexander Mohmeyer, Peter Behrens, Rob Ameloot, Bogdan Kuchta, and Philip L. Llewellyn
    Academic press:
    Chemistry of Materials (rok: 2019, tom: 31, strony: 8413−8423), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.chemmater.9b02322 - link to the publication
  12. Benchmarking of GGA density functionals for modeling structures of nanoporous, rigid and flexible MOFs
    Authors:
    Filip Formalik, Michael Fischer, Justyna Rogacka, Lucyna Firlej, and Bogdan Kuchta
    Academic press:
    The Journal of Chemical Physics (rok: 2018, tom: 149, strony: 64110), Wydawca: American Institute of Physics
    Status:
    Published
    DOI:
    10.1063/1.5030493 - link to the publication
  13. Computer modeling of 2D supramolecular nanoporous monolayers self-assembled on graphite
    Authors:
    Alexander St. John, Michael W. Roth, Lucyna Firlej, Bogdan Kuchta, Fabrice Charra and Carlos Wexler
    Academic press:
    Nanoscale (rok: 2019, tom: 11, strony: 21284), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/c9nr05710b - link to the publication
  14. Modeling of low temperature adsorption of hydrogen in carbon nanopores
    Authors:
    Justyna Rogacka, Lucyna Firlej & Bogdan Kuchta
    Academic press:
    Journal of Molecular Modeling (rok: 2017, tom: 23, strony: 20), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s00894-016-3202-y - link to the publication
  15. Self-Assembled Two-Dimensional Nanoporous Crystals as Molecular Sieves: Molecular Dynamics Studies of 1,3,5-Tristyrilbenzene‑Cn Superstructures
    Authors:
    Alexander St. John, Michael W. Roth, Lucyna Firlej, Bogdan Kuchta, Fabrice Charra, and Carlos Wexler
    Academic press:
    Journal of Chemical Information and Modeling (rok: 2020, tom: 60, strony: 2155−2168), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jcim.0c00015 - link to the publication

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