Ható Zoltán, Kristóf Tamás
Center for Natural Sciences, University of Pannonia, P.O. Box 1158, H-8210 Veszprém, Hungary.
Molecules. 2024 Oct 7;29(19):4731. doi: 10.3390/molecules29194731.
A systematic simulation study was performed to investigate the interlayer interactions in a 1:1 layered phyllosilicate clay, kaolinite. Atomistic simulations with classical realistic force fields (INTERFACE and ClayFF) were used to examine the influence of the individual non-bonded interactions on the interlayer binding in the kaolinite model system. By switching off selected pairwise interactions in the applied force fields (leaving the intralayer interactions intact), it was confirmed that the tetrahedral-octahedral-type pairwise interactions held the kaolinite plates together and that interlayer hydrogen bonding, modeled by Coulombic forces, played a dominant role in this. Furthermore, it was observed that the number of hydrogen bonds formed had a significant influence on the basal spacing, and thus there was a striking change in the layer-layer interaction strength when there were only two kaolinite plates in the system, rather than several plates, as in real kaolinite particles. Contrary to expectations, the dispersion forces of the studied force fields alone were found to be strong enough to hold the kaolinite plates together.
进行了一项系统模拟研究，以探究1:1层状页硅酸盐粘土高岭土中的层间相互作用。使用具有经典真实力场（INTERFACE和ClayFF）的原子模拟来研究单个非键相互作用对高岭土模型系统中层间结合的影响。通过在应用的力场中关闭选定的成对相互作用（保持层内相互作用不变），证实了四面体-八面体类型的成对相互作用将高岭土片层结合在一起，并且由库仑力模拟的层间氢键在其中起主导作用。此外，观察到形成的氢键数量对基面间距有显著影响，因此当系统中只有两个高岭土片层而不是像真实高岭土颗粒那样有几个片层时，层-层相互作用强度会有显著变化。与预期相反，仅研究的力场的色散力就足以将高岭土片层结合在一起。
