• Szukaj
  • A- A A+
  • PL
  • EN

    • Independent Laboratory of Computer Modelling

    The Laboratory is directed towards modelling and simulation of the chemical reactions in order to understand the reaction mechanisms in heteroorganic and polymer chemistry. The main techniques used are molecular modelling, quantum chemistry calculations and Monte Carlo kinetic simulations. The research areas include substitution reactions in organometallic chemistry, mechanisms in homogeneous catalysis, and complex polymerisation systems. Many particular problems are investigated in collaboration with the other departments of CMMS.

    The following research topics are currently explored in the Laboratory:

    • The mechanism of the catalysed nucleophilic substitution at silicon. Reactions of this type have a fundamental importance in organosilicon polymer chemistry.
    • Modelling of the nucleobase pair interactions (in collaboration with Department of Bioorganic Chemistry)
    • Monte Carlo simulations of the complex copolymerisation systems, involving reversible propagation, exchange between various types of active centres, termination and reshuffling (in collaboration with Department of Polymer Chemistry)
    • Developing of the new, efficient algorithms for simulation of polymerisation kinetics
    • Monte Carlo modelling of formation of hyperbranched, star-shaped and dendritic copolymers in the polymerisation and polycondensation of multifunctional monomers (in collaboration with Department of Polymer Chemistry).

    Selected recent publications:

    1. R. Szymanski, S. Sosnowski: A Novel Efficient Hybrid Algorithm for Monte Carlo Simulation of Controlled Radical Polymerization: The Method Integrating Reactive and Deactivated Species. Chem. Eng J. 358, 197-210 (2019)
    2. R. Szymanski, S. Sosnowski: Cumulative steady state Monte Carlo method for processes with exchange between reactive species. Case of controlled radical copolymerization. Chem. Eng. J. 370, 432-443 (2019)
    3. M. Socka, R. Szymanski, S. Sosnowski, A. Duda: Effect of configuration of a bulky aluminum initiator on the structure of copolymers of L,L-lactide with symmetric comonomer trimethylene carbonate. Polymers 10, 70 (2018) (In collaboration with Dept. of Polymer Chemistry)
    4. M. Cypryk, J. Drabowicz, B. Gostynski, M. H. Kudzin, Z. H. Kudzin, P. Urbaniak: 1-(N-Acylamino)alkylphosphonic Acids – Alkaline Deacylation. Molecules 23, 859 (2018) (In collaboration with Dept. of Organic Chemistry)
    5. S. Rubinsztajn, M. Cypryk, J. Chojnowski, W. Fortuniak, U. Mizerska, P. Pospiech Reaction of Silyl Hydrides with Tetrabutoxygermanium in the Presence of B(C6F5)3 – Difference between Silicon and Germanium Chemistries – Easy Route to GeH4, Organometallics 37, 1585-1590 (2018) (In collaboration with Dept. of Polymer Chemistry)
    6. R. Szymanski, S. Sosnowski: Chain length distributions in linear polyaddition proceeding in nano-scale small volumes without mass transfer. J. Chem. Phys. 146, 044113 (2017)
    7. R. Szymanski, S. Sosnowski, M. Cypryk: Steady state and equilibrium in reversible copolymerization at constant comonomer concentrations. Macromol. Theory Simul. 26, 1700039 (2017)

    Book chapters

    1. R. Szymański: Equilibrium Copolymerization in Ring-Opening Polymerization. In: Saleem Hashmi (editor-in-chief). Reference Module in Materials Science and Materials Engineering, Oxford: Elsevier; 2016. Doi: 10.1016/B978-0-12-803581-8.01374-6
    2. M. Cypryk: Polymerization of Cyclic Siloxanes, Silanes, and Related Monomers. In: Saleem Hashmi (editor-in-chief). Reference Module in Materials Science and Materials Engineering, Oxford: Elsevier; 2016. Doi: 10.1016/B978-0-12-803581-8.01386-2
    3. R. Szymański: Ring–Chain Equilibria in Ring-Opening Polymerization. In: Matyjaszewski K., Möller M. (eds.) Polymer Science: A Comprehensive Reference, Vol 4, ch. 4, pp. 31–49. Amsterdam: Elsevier BV 2012
    4. R. Szymański: Equilibrium Copolymerization in Ring-Opening Polymerization. In: Matyjaszewski K., Möller M. (eds.) Polymer Science: A Comprehensive Reference, Vol 4, ch. 5, pp. 51–66. Amsterdam: Elsevier BV 2012
    5. M. Cypryk: Polymerization of Cyclic Siloxanes, Silanes, and Related Monomers. In: Matyjaszewski K., Möller M. (eds.) Polymer Science: A Comprehensive Reference, Vol 4, ch. 17, pp. 451–476. Amsterdam: Elsevier BV 2012
    Podziel się

    Our team

    Head of department

    prof. Marek Cypryk

    Professors

    Ryszard Szymański

    Ph.D. DSc

    Stanisław Sosnowski

    Ph. D. students

    Bartłomiej Gostyński

     

    Contact

    Sienkiewicza 112
    90-363 Łódź
    Phone: (+42) 680-33-14
    Fax: (+42) 680-32-18
    E-mail:

    Recommended sites

    Polska Akademia Nauk
    PTCH
    CMPW
    Wydział Biotechnologii i Nauk o Żywności PŁ
    Instytut Chemii Bioorganicznej Polskiej Akademii Nauk
    Instytut Biopolimerów i Włókien Chemicznych
    Politechnika Łódzka
    Uniwersytet Łódzki
    International Symposium “Advances in the Chemistry of Heteroorganic Compounds”
    Instytut Biologii Medycznej PAN