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

Information in the final report

  • Publication in academic press/journals (15)
  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  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. 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
  9. 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
  10. 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
  11. 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
  12. 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
  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. 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

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