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Information of the project and the call

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Simulation-Experimental Investigations of Glass-Forming Liquids based on a New Strategy for Effective Molecular Modeling

2018/30/A/ST3/00323

Keywords:

molecular dynamics molecular modeling glass transition crystallization high pressure

Descriptors:

  • ST3_15:
  • ST3_18:
  • ST3_1:

Panel:

ST3 - Condensed matter physics: structure, electronic properties, fluids, nanosciences, biological physics

Host institution :

Uniwersytet Śląski w Katowicach, Wydział Nauk Ścisłych i Technicznych

woj. śląskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Marian Wilhelm Paluch 

Number of co-investigators in the project: 6

Call: MAESTRO 10 - announced on 2018-06-15

Amount awarded: 3 858 400 PLN

Project start date (Y-m-d): 2019-03-29

Project end date (Y-m-d): 2024-09-28

Project duration:: 66 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.

Information in the final report

  • Publication in academic press/journals (31)
  1. Broadband Dielectric Study of Sizable Molecular Glass Formers: Relationship Between Local Structure and Dynamics
    Authors:
    M. Rams-Baron, A. Jędrzejowska, K. Jurkiewicz, M. Matussek, K. L. Ngai, M. Paluch
    Academic press:
    The Journal of Physical Chemistry Letters (rok: 2021, tom: 12, strony: 245-249), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.0c03377 - link to the publication
  2. Corrigendum to The role of the excluded volume in the molecular dynamics for molecular systems revealed by the direct computational approach" [J. Mol. Liquids 366 (2022) 120321]
    Authors:
    F. Kaśkosz, K. Koperwas, M. Paluch
    Academic press:
    Journal of Molecular Liquids (rok: 2023, tom: 390, strony: 123137), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.molliq.2023.123137 - link to the publication
  3. The origin of the density scaling exponent for polyatomic molecules and the estimation of its value from the liquid structure
    Authors:
    F. Kaśkosz, K. Koperwas, A. Grzybowski, M. Paluch
    Academic press:
    The Journal of Chemical Physics (rok: 2023, tom: 158, strony: 144503), Wydawca: American Institute of Physic
    Status:
    Published
    DOI:
    10.1063/5.0141975 - link to the publication
  4. Pressure Dependence of the Crystallization Rate for the S‐Enantiomer and a Racemic Mixture of Ibuprofen
    Authors:
    K. Koperwas, W. Tu, F. Affouard, K. Adrjanowicz, F. Kaśkosz, M. Paluch
    Academic press:
    Crystal Growth & Design (rok: 2021, tom: 21, strony: 7075-7086), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1021/acs.cgd.1c00980 - link to the publication
  5. The dielectric response of phenothiazine‐based glass‐formers with different molecular complexity
    Authors:
    M. Rams-Baron, A. Jędrzejowska, K. Jurkiewicz, M. Matussek, M. Musiał, M. Paluch
    Academic press:
    Scientific Reports (rok: 2021, tom: 11, strony: 15816), Wydawca: Nature Publishing Group
    Status:
    Published
    DOI:
    10.1038/s41598-021-95127-y - link to the publication
  6. Virial–potential-energy correlation and its relation to density scaling for quasireal model systems
    Authors:
    K. Koperwas, A. Grzybowski, M. Paluch
    Academic press:
    Physical Review E (rok: 2020, tom: 102, strony: 62140), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevE.102.062140 - link to the publication
  7. The breakdown of the direct relation between the density scaling exponent and the intermolecular interaction potential for molecular systems with purely repulsive intermolecular forces
    Authors:
    F. Kaśkosz, K. Koperwas, A. Grzybowski. M. Paluch
    Academic press:
    Journal of Molecular Liquids (rok: 2024, tom: 408, strony: 125332), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.molliq.2024.125332 - link to the publication
  8. The structural a-relaxation times of prilocaine confined in 1 nm pores of molecular sieves: quantitative explanation by the coupling model
    Authors:
    K. L. Ngai, Z. Wojnarowska, M. Paluch
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2020, tom: 22, strony: 9254-9261), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/d0cp00282h - link to the publication
  9. Experimental examination of dipole-dipole cross-correlations by dielectric spectroscopy, depolarized dynamic light scattering, and computer simulations of molecular dynamics
    Authors:
    K. Koperwas, J. Gapiński, Z. Wojnarowska, A. Patkowski, M. Paluch
    Academic press:
    Physical Review E (rok: 2024, tom: 109, strony: 34608), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevE.109.034608 - link to the publication
  10. New paradigm of dielectric relaxation of sizable and rigid molecular glass formers
    Authors:
    A. Jędrzejowska, M. Matussek, K. L. Ngai, K. Grzybowska, K. Jurkiewicz, M. Paluch
    Academic press:
    Physical Review E (rok: 2020, tom: 101, strony: 010603(R)), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevE.101.010603 - link to the publication
  11. Role of anisotropy in understanding the molecular grounds for density scaling in dynamics of glass-forming liquids
    Authors:
    A. Grzybowski, K. Koperwas, M. Paluch
    Academic press:
    Reports on Progress in Physics (rok: 2024, tom: 87, strony: 84501), Wydawca: IOP Publishing
    Status:
    Published
    DOI:
    10.1088/1361-6633/ad569d - link to the publication
  12. Determination of self and cross contributions to the dipole–dipole correlations function from analysis of dielectric measurements
    Authors:
    M. Paluch, K. Koperwas, Z. Wojnarowska
    Academic press:
    Journal of Molecular Liquids (rok: 2023, tom: 382, strony: 121907), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.molliq.2023.121907 - link to the publication
  13. The role of the diffusion in the predictions of the classical nucleation theory for quasi-real systems differ in dipole moment
    Authors:
    K. Koperwas, F. Kaśkosz, F. Affouard, A. Grzybowski, M. Paluch
    Academic press:
    Scientific Reports (rok: 2022, tom: 12, strony: 9552), Wydawca: Nature Publishing Group
    Status:
    Published
    DOI:
    10.1038/s41598-022-13715-y - link to the publication
  14. Structure – Glass transition temperature relationship for non-polymeric molecules: The concept of internal plasticizing effect
    Authors:
    A. Nowok, H. Hellwig, K. Koperwas, W. Cieślik, M. Dulski, P. Kuś, M. Paluch, S. Pawlus
    Academic press:
    Journal of Molecular Liquids (rok: 2024, tom: 398, strony: 124222), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.molliq.2024.124222 - link to the publication
  15. Exploring the connection between the density-scaling exponent and the intermolecular potential for liquids on the basis of computer simulations of quasireal model systems
    Authors:
    K. Koperwas, A. Grzybowski, M. Paluch
    Academic press:
    Physical Review E (rok: 2020, tom: 101, strony: 12613), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevE.101.012613 - link to the publication
  16. The breakdown of the direct relation between the density scaling exponent of rotational dynamics and the intermolecular interaction potential for molecular systems with purely repulsive intermolecular forces
    Authors:
    K. Koperwas, M. Paluch
    Academic press:
    Rubber Chemistry and Technology (rok: 2024, tom: 24, strony: 38), Wydawca: American Chemical Society Rubber Division
    Status:
    Published
    DOI:
    10.5254/rct.24.00038 - link to the publication
  17. Predicting the Density-Scaling Exponent of a Glass-Forming Liquid from Complex Dielectric Permittivity Measurements
    Authors:
    M. Paluch, B. Yao, J. Pionteck, Z. Wojnarowska
    Academic press:
    Physical Review Letters (rok: 2023, tom: 131, strony: 86101), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevLett.131.086101 - link to the publication
  18. High pressure dielectric study of N-ethylacetamide
    Authors:
    M. Rams-Baron, A. Jędrzejowska, M. Paluch
    Academic press:
    Applied Physics Letters (rok: 2020, tom: 116, strony: 163701), Wydawca: American Institute of Physics
    Status:
    Published
    DOI:
    10.1063/1.5144053 - link to the publication
  19. Dielectric and mechanical signature of antiparallel ordering in simple van der Waals glass-formers
    Authors:
    Ż. Wojnarowska, M. Paluch
    Academic press:
    The Journal of Physical Chemistry C (rok: 2022, tom: 126, strony: 17353-17358), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcc.2c05052 - link to the publication
  20. Computational evidence for the crucial role of dipole cross-correlations in polar glass-forming liquids
    Authors:
    K. Koperwas, M. Paluch
    Academic press:
    Physical Review Letters (rok: 2022, tom: 129, strony: 25501), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevLett.129.025 - link to the publication
  21. Entropy Scaling of Molecular Dynamics in a Prototypical Anisotropic Model near the Glass Transition
    Authors:
    K. Liszka, A. Grzybowski, K. Grzybowska, K. Koperwas, M. Paluch
    Academic press:
    The Journal of Physical Chemistry B (rok: 2023, tom: 127, strony: 5334-5340), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.3c02429 - link to the publication
  22. Comparative analysis of dielectric, shear mechanical and light scattering response functions in polar supercooled liquids
    Authors:
    K. L. Ngai, Z. Wojnarowska, M. Paluch
    Academic press:
    Scientific Reports (rok: 2021, tom: 11, strony: 22142), Wydawca: Nature Publishing Group
    Status:
    Published
    DOI:
    10.1038/s41598-021-01191-9 - link to the publication
  23. Supramolecular structures of self-assembled oligomers under confinement
    Authors:
    J. Paturej, K. Koperwas, M. Tarnacka, K. Jurkiewicz, P. Maksym, J. Grelska, M. Paluch, K. Kamiński
    Academic press:
    Soft Matter (rok: 2022, tom: 18, strony: 4930-4936), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D2SM00343K - link to the publication
  24. Effect of structure on molecular dynamics in glassforming liquids. The case of aromaticity
    Authors:
    B. Yao, Z. Wojnarowska, M. Paluch
    Academic press:
    Journal of Molecular Liquids (rok: 2021, tom: 344, strony: 117757), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.molliq.2021.117757 - link to the publication
  25. Two-Step Aging of Highly Polar Glass
    Authors:
    Z. Wojnarowska, M. Paluch
    Academic press:
    The Journal of Physical Chemisry Letters (rok: 2021, tom: 12, strony: 11779-11783), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.1c03572 - link to the publication
  26. Complex Reorientation Dynamics of Sizable Glass- Formers with Polar Rotors Revealed by Dielectric Spectroscopy
    Authors:
    M. Rams-Baron, B. Yao, S. Cheng, M. Dulski, M. Paluch
    Academic press:
    The Journal of Physical Chemistry Letters (rok: 2021, tom: 12, strony: 11303-11307), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.1c03088 - link to the publication
  27. Density scaling of translational and rotational molecular dynamics in a simple ellipsoidal model near the glass transition
    Authors:
    K. Liszka, A.Grzybowski, K. Koperwas, M. Paluch
    Academic press:
    International Journal of Molecular Sciences (rok: 2022, tom: 23, strony: 4546), Wydawca: Multidisciplinary Digital Publishing Institute
    Status:
    Published
    DOI:
    10.3390/ijms23094546 - link to the publication
  28. Conformational analysis and molecular dynamics of glass-forming aromatic thiacrown ethers
    Authors:
    H. Hellwig, A. Nowok, J. G. Małecki, P. Kuś, A. Jędrzejowska, K. Grzybowska, S. Pawlus
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2020, tom: 22, strony: 17948-17959), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/d0cp02585b - link to the publication
  29. Coupling between structural relaxation and diffusion in glass-forming liquids under pressure variation
    Authors:
    A. D. Phan, K. Koperwas, M. Paluch, K. Wakabayashi
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2020, tom: 22, strony: 24365-24371), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/d0cp02761h - link to the publication
  30. Theoretical and Experimental Study of Compression Effects on Structural Relaxation of Glass-Forming Liquids
    Authors:
    Anh D. Phan, A. Jędrzejowska, M. Paluch, K. Wakabayashi
    Academic press:
    ACS Omega (rok: 2020, tom: 5, strony: 11035-11042), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acsomega.0c00860 - link to the publication
  31. The role of the dipole moment orientations in the crystallization tendency of the van der Waals liquids – molecular dynamics simulations
    Authors:
    K. Koperwas, K. Adrjanowicz, A. Grzybowski, M. Paluch
    Academic press:
    Scientific Reports (rok: 2020, tom: 10, strony: 283), Wydawca: Nature Publishing Group
    Status:
    Published
    DOI:
    10.1038/s41598-019-57158-4 - link to the publication

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