V. Innovative technologies, sustainable energy, digitalization
Fundamental research in physics, chemistry, mathematics
The rigorous thermodynamic study will elucidate the phenomenon of synergism in complex chemical processes. Synergism is often explained differently depending on the chemical structures of the reactants, the energy of the processes, etc. Chemical interactions depend on the chemical composition of the reaction mixture and/or the temperature and/or pressure. Chemical synergism, due to chemical equilibria in the flow, is governed by the intensity of these three main thermodynamic parameters. The phenomenon of synergism is observed only at certain values of temperature and pressure and at a certain ratio of the concentrations of the components of the reactant mixture.
The authors of the project will demonstrate that in complex chemical processes, the common characteristic of synergism is the formation of a mixed compound or complex, stable over a certain period of time. Knowledge of this common characteristic will allow a deeper understanding of the phenomenon and the prediction of the necessary synergistic effects. Known synergistic processes, studied with physicochemical methods, will be analyzed in terms of the formation of a mixed compound. Many reactions form mixed compounds without a registered synergistic effect. The lack of synergistic effect can be explained by the lack of measurement of a certain quantity.
In the future, software programs for searching for synergistic effects will include the possibility of the formation of mixed compounds. The discovery of a synergistic effect as a result of a chemical process will take into account the formation of a mixed compound or complex. The relationships deduced in this project will be useful for the search and design of new synergistic processes. These systems will be used in various fields of chemical and biochemical research, in analytical chemistry, pharmacology, pharmaceutical industry, medical and synthetic organic chemistry.
Synergistic mixtures are expected to represent the future for "new reagents", replacing the expensive development of reagents that require regulation. Future research will focus on the isolation and characterization of mixed compounds, providing more detailed thermodynamic and kinetic knowledge, supported by theoretical calculations, since the current understanding is based only on empirical observations.
Summary of the activity and results obtained in 2024
The goal of this project is to investigate synergism in complex chemical processes through a rigorous thermodynamic approach, with applications in chemistry, biochemistry, and the pharmaceutical, medical, and chemical industries. The research focuses on elucidating synergistic interactions, identifying conditions that favor or inhibit this phenomenon, and promoting synergistic mixtures as sustainable alternatives to costly individual reactants. By deepening the understanding of synergism and antagonism phenomena, the project aims to develop efficient chemical processes with a reduced environmental impact.
A comprehensive methodology has been developed, based on standard thermodynamic data, mass balance equations, and experimental observations, to evaluate the conditions under which synergism and antagonism manifest during extraction processes. Theoretical and experimental studies targeted well-documented systems, such as Zn²⁺-thenoyltrifluoroacetone-TBP, providing detailed insights into the distribution of chemical species between the aqueous and organic (benzene) phases as a function of pH, temperature, and chemical composition. The analysis of these systems allowed for the definition of a synergism index (SI) to quantify the phenomenon and identify the conditions triggering the transition from synergism to antagonism.
Advanced thermodynamic calculations and theoretical simulations provided an in-depth understanding of the behavior of selected systems, validating the proposed methodology through the correlation of results with experimental data from the literature. The findings offer a robust foundation for predicting synergism and antagonism phenomena under various experimental conditions, such as the chemical composition and pH of heterogeneous liquid-liquid systems.
The applicability of the results spans multiple fields:
- Optimization of industrial processes – The use of synergistic mixtures can significantly reduce production costs and increase the efficiency of chemical processes.
- Development of new reagents and products – Chemical synergism offers a viable alternative to expensive reactants, fostering innovation in the pharmaceutical and chemical industries.
- Sustainability – Reducing resource consumption and environmental impact through the use of synergistic mixtures instead of less efficient conventional processes.
The project also included dissemination of the results at three international conferences: MARBLUE 2024 (Constanța, Romania), IasiCHEM 2024 (Iași, Romania), and SIMI 2024 (Constanța, Romania) and one national conference with international participation (Tiraspol 2024). Participation in these events facilitated the exchange of ideas and collaborations with experts in the field, advancing research in chemical synergism.
By applying this methodology, the project findings provide an innovative framework for the design and implementation of sustainable chemical processes with significant implications in analytical chemistry, pharmaceuticals, biochemistry, and synthetic organic chemistry. These contributions support the development of a sustainable model for resource utilization and environmental impact reduction, addressing current challenges in chemical and industrial research.
- POVAR, I., SPINU, O. Synergistic chemical interactions of contaminant mixtures in oceanic waters. In: The 2nd International Joint Conference „BLUE GROWTH: CHALLENGES AND OPPORTUNITIES FOR THE BLACK SEA”, 23-25th October, 2024, Constanta, Romania, p. 41. https://www.marblue.ro/Book_of_Abstracts_MARBLUE_2024.pdf
- POVAR, I., SPINU, O. Thermodynamic analysis and prediction of chemical synergy in complex aqueous chemical processes. In: The 8th International Electronic Conference on Water Sciences, 14–16 October 2024, MDPI: Basel, Switzerland, 18902. https://sciforum.net/paper/view/18902; https://sciforum.net/manuscripts/18902/slides.pdf
- POVAR, I., SPINU, O., ZINICOVSCAIA, I. An original thermodynamic assessment of wastewater composition in tannery operations. In: The International Symposium “The Environment and the Industry”, SIMI 2024, September 19-20, Constanta, Romania, pp. 44-45. http://doi.org/10.21698/simi.2024.ab16; https://www.simiecoind.ro/wp-content/uploads/2024/09/16.pdf
- POVAR, I., SPINU, O., Visnevschi A. Thermodynamic analysis of synergistic interactions in the optimization of phosphorus recovery from wastewater through struvite crystallization, In: Geo- and bioecological problems of the middle and lower Dniester River Basin: Proceedings of the Scientific Conference with International Participation, Tiraspol, November 15, 2024, Chişinău; Tiraspol: Eco-TIRAS, 2024, 245 p. ISBN 978-9975-89-320-6, p. 165.