RESUMEN
Molecular dynamics is a method of studying microstructure and properties by calculating and simulating the movement and interaction of molecules. The molecular dynamics simulation method has become an important method for studying the structural and dynamic characteristics of slag systems and can make up for the shortcomings of existing detection methods and experiments. Firstly, this paper analyzes the development process and application fields of molecular dynamics, summarizes the general simulation steps and software algorithms of molecular dynamics simulation methods, and discusses the advantages and disadvantages of the algorithms and the common functions of the software. Secondly, the research status and application progress of molecular dynamics simulation methods in the study of phosphate, silicate, aluminate and aluminosilicate are introduced. On this basis, a method of combining molecular dynamics simulation with laboratory experiments is proposed, which will help obtain more accurate simulation results. This review provides theoretical guidance and a technical framework for the effective analysis of the microstructure of different slag systems via molecular dynamics, so as to finally meet the needs of iron and steel enterprises in producing high-quality steel grades.
RESUMEN
The superhydrophobic coatings with excellent performance are prepared on the brass substrate to improve its application limitations in real production. In this article, the superhydrophobicity was obtained by the modification of TiO2 nanoparticles, and the FAS/STA-TiO2 superhydrophobic coating of the composite structure was obtained by modification of 1, 1, 2H, 2H-perfluoroquine trimethyl silane (FAS). By using scanning electron microscopes (SEMs), X-ray spectrometers (EDSs), and Fourier transform infrared (FTIR) spectrometers, the surface morphology, chemical composition, and functional group structure of the samples were analyzed in turn. Experiments show that the water contact angle of the FAS-modified STA-TiO2 coating reaches 161.3°, and the sliding angle is close to 1.2°. Based on the chalk dust containment, it has enabled noticeable self-cleaning properties. The composite superhydrophobic coating also presents enhanced adhesive strength compared with the single coating by the tape peeling experiment. Moreover, the composite coating has a corrosion current density as low as 8.41 × 10-7 A/cm2, and the largest |Z| in low frequency in a 3.5% NaCl solution to achieve better protection of the brass substrate. It is also not difficult to see that FAS/STA-TiO2 coating can not only improve the corrosion resistance of brass substrates but also be applied to other metal substrates.
