Equipment:
- computing cluster and external resources (such as access to supercomputers of the PLGrid network)
- the possibility of using a dedicated machine ARUZ
Contact person: Piotr Polanowski, Krzysztof Hałagan
Treść (rozbudowana)
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Our laboratory specializes in the use of Monte Carlo methods in the study of simple liquids, polymer solutions and systems with limited geometry. We mainly use DLL (Dynamic Lattice Liquid) and CMA (Cooperative Motion Algorithm) developed by prof. Tadeusz Pakuła. In particular, our main research areas are:
- dense, simple and complex liquids with full dynamics of movement
- simulations of polymer chains, copolymers, brushes, stars, networks, polymer gels, etc.
- atom transfer radical polymerization (ATRP)
- chemical reactions in complex environments
- diffusion in liquids in bulk and space constraints
- phase separation and percolation problems
Other techniques used are:
- quantum mechanics calculations (QM)
- molecular dynamics simulations (MD)
- calculations using the finite difference method (FDM)
Sample publications:
- G. Demirci, J. Muszyńska, O. Cetinkaya, P. Filipczak, Y. Zhang, G. Nowaczyk, K. Halagan, J. Ulanski, K. Matyjaszewski, J. Pietrasik, M. Kozanecki, “Effective SERS materials by loading Ag nanoparticles into poly(acrylic acid-stat-acrylamide)-block-polystyrene nano-objects prepared by PISA”; Polymer 224, 123747 (2021). DOI: 10.1016/j.polymer.2021.123747
- P. Filipczak, K. Hałagan, J. Ulanski, M. Kozanecki, “Surface-Enhanced Raman Scattering of Water in Aqueous Dispersions of Silver Nanoparticles”; Beilstein J. Nanotechnol. 12, 497-506 (2021). DOI: 10.3762/bjnano.12.40
- J. Jung, A. Selerowicz, P. Maczugowska, K. Halagan, R. Rybakiewicz-Sekita, M. Zagorska, A. Stefaniuk-Grams, “Electron transport in naphthalene diimide derivatives”; Materials 14, 4026 (2021). DOI: 10.3390/ma14144026
- K. Hałagan, M. Banaszak, J. Jung, P. Polanowski, A. Sikorski, “Dynamic behavior of opposing polymer brushes. A computer simulation study”; Polymers 13(16), 2758 (2021). DOI: 10.3390/polym13162758
- K. Hałagan, M. Banaszak, J. Jung, P. Polanowski, A. Sikorski, “Polymerization and Structure of Opposing Polymer Brushes Studied by Computer Simulations”; Polymers 13(24), 4294 (2021). DOI: 10.3390/polym13244294
- P. Polanowski, A. Sikorski, The structure of polymer brushes: The transition from dilute to dense systems: A computer simulation study, Soft Matter 17(46), 10516–10526 (2021). DOI: 10.1039/d1sm01306h
- P. Polanowski, K. Hałagan, A. Sikorski, “Star polymers vs. dendrimers - studies on the synthesis based on computer simulations”; Polymers 14, 2522 (2022). DOI: 10.3390/polym14132522
- K. Jerczynski, M. Lipińska, W. Raj, M. Šlouf, K. Halagan, M. Kozanecki, J. Grobelny, K. Matyjaszewski, J. Pietrasik, Effect of hybrid TiO2 nanoparticles with controlled morphology on rheological properties of poly(styrene-co-acrylonitrile) nanocomposites; Materials Today Chemistry 26, 101189 (2022). DOI: 10.1016/j.mtchem.2022.101189
- W. Raj, K. Hałagan, S. Kadłubowski, P. Maczugowska, K. Szutkowski, J. Jung, J. Pietrasik, S. Jurga, A. Sikorski, The structure and dynamics of bottlebrushes: Simulation and experimental studies combined; Polymer 261, 125409 (2022). DOI: 10.1016/j.polymer.2022.125409
- R. Kiełbik, K. Hałagan, K. Rudnicki, P. Polanowski, G. Jabłoński, J. Jung, “Molecular diffusion simulation on ARUZ – massively-parallel FPGA-based machine”; Computer Physics Communications 283, 108591 (2023). DOI: 10.1016/j.cpc.2022.108591