Mechanism Associated with Kaolinite Intercalation with Urea: Combination of Infrared Spectroscopy and Molecular Dynamics Simulation Studies.

ABSTRACT: Intercalation of urea in kaolinite was investigated using infrared spectroscopy and molecular dynamics simulation. Infrared spectroscopic results indicated the formation of hydrogen bonds between urea and siloxane/alumina surfaces of kaolinite. The carbonyl group (-C=O) of urea acted as H-acceptors for the hydroxyl groups on alumina surfaces. The amine group (-NH₂) of urea functioned as H-donors interacting with basal oxygens on siloxane surfaces and/or the oxygens of hydroxyl groups on alumina surfaces. The H-bonds of urea formed with kaolinite surfaces calculated directly from molecular dynamics simulation was consistent with the infrared spectroscopic results. Additionally, MD simulations further provided insight into the interaction energies of urea with the kaolinite interl

SUBMITTER: Zhang S 

PROVIDER: S-EPMC5896021 | biostudies-literature | 2017 Jan

REPOSITORIES: biostudies-literature