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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: Statistical physics of condensed matter, phase transitions, noise and fluctuations, etc.
  • ST3_18:
  • ST3_1: Structure of solids, material growth and characterisation

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 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:: 60 months (the same as in the proposal)

Project status: Project completed

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 (26)
  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. 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
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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
  21. 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
  22. 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
  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. 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
  25. 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
  26. 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

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