Potential parameters for intercalated kaolinite complexes.Speciesσ [Å]?/kB [k]q [e]KaoliniteAl4.01254.28–Si3.83202.41–O3.1230.21–H2.5722.16–H2OO3.0182.58−0.708H2.9634.200.354DEOA(TEOA) aHOH2.5722.160.345 (0.347)OOH3.1230.23−0.685 (−0.685)HCH2NH2.5722.160.168(0.154)CCH2NH3.4352.87−0.165 (−0.106)HCH2OH2.5722.160.176(0.160)CCH2OH3.4352.87−0.036 (−00.041)HNH2.5722.160.257N3.2634.76−0.552 (−00.430)aThe q for the same type of atoms Devazepide average values.Full-size tableTable optionsView in workspaceDownload as CSV
2.2. Computational models
Intercalated and grafted complexes were considered to determine the preferred intercalation mode of aminoalcohols on kaolinite. For the covalently grafted kaolinites, the RuBP hydroxyl of aminoalcohols was etherified with the hydroxyl of the Al surface of kaolinite to produce the grafted complex and water molecule. K-INT represented kaolinite complexes intercalated by aminoalcohols. K-INT-W represented kaolinite intercalated by both aminoalcohols and H2O. Two kinds of complexes were considered for DEOA and TEOA grafted kaolinite complexes. The models represented grafted kaolinite complexes with one covalently grafted organic arm on kaolinite, which were denoted as K-GRA-A, whereas the corresponding complexes with two organic arms covalently bridging two vicinal structure units of the mineral were denoted as K-GRA-B. Kaolinite complexes grafted with aminoalcohols and physically incorporated with water were denoted as K-GRA-A(B)-W.