Registration Number
0126U003298,
R & D request
Title
Functional efficiency of complex multibranched polymers in adsorption-based applications: computer simulations and predictions
Head
Yaroslav М. Ilnytskyi, Доктор фізико-математичних наук
Registration Date
31-03-2026
Organization
Yukhnovskii Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine
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To develop and generalize statistical physics methods based on the combination of computer simulation techniques and the theory of complex networks, to apply these methods to adsorption of organic or inorganic molecules and ions by multibranched polymeric adsorbers, and to predict the optimal molecular architectures for the latter. Such processes are found in numerous applications: extractions of pollutants, catalytic detoxification, wastewater purification, etc. All these have practical relevance and significance because of the current ecological problems in Ukraine caused both by industrial and warfare-related pollution. On top of that, a shortage of a fresh water supply is a common problem worldwide and the attention to efficient water purification cycles are of high priority in developed European countries. Another important area is biomedicine and biotechnology, namely drug delivery and detoxification of the human body. All these applications call for developing new and more efficient adsorbers.
We will consider a wide range of multibranched molecular architectures (star, brush, and dendritic macromolecules, microgels, amorphous metal-organix frameworks). By undertaking computer
simulations, we examine their dimensions, shape, and internal structure, as well as adsorbing efficiency, depending on the type and details of molecular architecture of adsorber. Modelling will be undertaken on the mesoscopic length scale where the polymers demonstrate universality in their behavior, independently of the chemical details of both polymer and adsorbed particles. Our intended numerical results will provide recommendations for experimentalists concerning the steered chemical synthesis of efficient polymer absorbers in terms of molecular weight, molecular architecture, porosity, and the geometric shape of adsorbants. These results will be discussed with experimental groups on the workshops organized throughout the term of the Project
popup.nrat_date
2026-03-31
