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Adsorption of quaternary ammonium salt hydrophobic modifiers on the α-quartz (001) surface : a density functional theory study

Liu Chunfu, Wang Weitao, Wang Han, Zhu Chenyu, Ren Bao

Physicochemical Problems of Mineral Processing

2023

Vol. 59, iss. 3

art. no. 170260

To investigate the adsorption mechanism of quaternary ammonium salt on the α-quartz (001) surface, the adsorption models of hydrophobic modifiers 1231, 1431, 1631 and 1831 were constructed and simulated using the density functional theory (DFT). Results indicate that the adsorption energy of quaternary ammonium salt increases with the increase of carbon chain length, and the adsorption energy reaches the maximum at 18 carbon atoms; however, the adsorption capacity of 1631 is weak owing to the carbon chain deflection. Based on the Mulliken bond population analysis, reagent 1831 has the strongest interaction with α-quartz (001) surface compared with 1231, 1431 and 1631; and during the adsorption process, charge transfer and electrostatic attraction occur between the reagent and α-quartz (001) surface with similar degrees of charge transfer observed. This study emphasizes that electrostatic attraction plays a key role in the adsorption process, while the week hydrogen bonding plays a secondary role.

Comparisons between 2D and 3D MPFEM Simulations in Modeling Uniaxial High Velocity Compaction Behaviors of Ti-6Al-4V Powder

Zhou Jian, Xu Hongkun, Zhu Chenyu, Wang Bin, Liu Kun

Archives of Metallurgy and Materials

2022

Vol. 67, iss. 1

57--65

Multi-particle finite element method (MPFEM) simulation has been proven an efficient approach to study the densification behaviors during powder compaction. However, comprehensive comparisons between 2D and 3D MPFEM models should be made, in order to clarify which dimensional model produces more accurate prediction on the densification behaviors. In this paper, uniaxial high velocity compaction experiments using Ti-6Al-4V powder were performed under different impact energy per unit mass notated as Em. Both 2D and 3D MPFEM simulations on the powder compaction process were implemented under displacement control mode, in order to distinguish the differences. First, the experimental final green density of the compacts increased from 0.839 to 0.951 when Em was increased from 73.5 J/g to 171.5 J/g. Then detailed comparisons between two models were made with respect to the typical densification behaviors, such as the density-strain and density-pressure relations. It was revealed that densification of 2D MPFEM model could be relatively easier than 3D model for our case. Finally, validated by the experimental results, 3D MPFEM model generated more realistic predictions than 2D model, in terms of the final green density’s dependence on both the true strain and Em. The reasons were briefly explained by the discrepancies in both the particles’ degrees of freedom and the initial packing density.