Abstract
This study complements the knowledge about organobentonites, which are intended to be new binders in foundry technology. In the developed materials, acrylic polymers act as mineral modifying compounds. Modification of montmorillonite in bentonite was carried out in order to obtain a composite containing a polymer as a lustrous carbon precursor. The polymer undergoes thermal degradation during the casting process, which results in the formation of this specific carbon form, ensuring the appropriate quality of the casting surface without negative environmental impact. The present paper reports the results of computational simulation studies (LAMMPS software) aimed at broadening the knowledge of interactions of organic molecules in the form of acrylic acid and acrylate anions (from sodium acrylate) near the montmorillonite surface, which is a simplified model of bentonite/acrylic polymer systems. It has been proven that the –COOH group promotes the adsorption of acrylic acid (AA) to the mineral surface, while acrylate ions tend to be unpredictably scattered, which may be related to the electrostatic repulsion between anions and negatively charged clay surfaces. The simulation results are consistent with the results of structural tests carried out for actual organobentonites. It has been proven that the polymer mainly adsorbs on the mineral surface, although it also partially intercalates into the interlayer spaces of the montmorillonite. This comprehensive research approach is innovative in the engineering of foundry materials. Computer simulation methods have not been used in the production of new binding materials in molding sand technology so far.
Highlights
Faculty of Foundry Engineering, AGH-University of Science and Technology, Reymonta 23, Faculty of Materials Science and Ceramics, AGH-University of Science and Technology, Mickiewicza 30, Department of Chemistry and Technology of Polymers, Cracow University of Technology, Warszawska 24, Abstract: This study complements the knowledge about organobentonites, which are intended to be new binders in foundry technology
The composition of the montmorillonite layer was given by the formula Na0.75 [Si7.75 Al0.25 ][Al3.5 Mg0.5 ]O20 (OH)4
Molecular dynamics simulation is a useful tool in assessing the mutual behavior of organic and inorganic compounds within clay-polymer systems
Summary
It has been proven that the polymer mainly adsorbs on the mineral surface, it partially intercalates into the interlayer spaces of the montmorillonite This comprehensive research approach is innovative in the engineering of foundry materials. Bentonite acts as a flocculant in wastewater treatment and as a purifying agent in the food industry It is used as a component of insulating materials for large-scale tanks, lakes, and artificial water reservoirs—or even in pyrotechnics to make rocket nozzles and end plugs [1,2]. The dynamically developing field of science of materials engineering constantly expands its application possibilities This is related to the growing demand for materials with precisely defined properties, which translates into more and more advanced technologies for the synthesis of new compounds or the modification of existing raw materials [3,4]. Due to its specific crystal structure and highly chemically reactive surface, bentonite is one of the most interesting minerals enabling a controlled change of its properties
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