WSEAS Transactions on Environment and Development
Print ISSN: 1790-5079, E-ISSN: 2224-3496
Volume 21, 2025
Influence of Water Amount on the Stability of Intercalated Vermiculites
– Computational Study
Author:
Abstract: Vermiculites are promising structures for synthesizing advanced materials applied in green chemistry. The ab initio density functional theory method and molecular dynamics were used to study the influence of water amount in the interlayer space of vermiculite intercalated by TMA cation on the stability of this hybrid structure, which can be used as a precursor. A detailed analysis of four model structures containing different amounts of water showed that the strength of hydrogen bonds between the TMA cation and vermiculite acting in the structure became weaker with the growing amount of water. The calculated vibrational spectra of respective structures confirmed this trend.